Gaussian 16 GINC-CIBELES21 ALCAMI Optimization ferimzone_E CONF8 octanol EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7305,.7649,-.9908;.1606,.0227,-.3209;1.9273,1.015,-1.4475;2.2529,-.6772,.1884;-2.5404,-.2228,.339;-2.318,.0191,1.7017;-1.9709,.6609,-.7141;-3.3399,-1.2968,-.0552;-2.8975,-.8465,2.6298;-1.4843,1.1683,2.1888;-3.9038,-2.1467,.881;-3.6778,-1.9194,2.2319;-2.9323,1.4868,-1.5049;3.2427,1.0871,-1.6262;3.5647,-.6036,.0097;1.4996,.1363,-.5512;4.1171,.2832,-.908;3.7488,2.0696,-2.6325;4.4307,-1.5038,.8293;-3.5169,-1.4699,-1.1101;-2.7367,-.6672,3.6866;-.4528,.8609,2.3771;-1.4517,1.9937,1.4783;-1.8759,1.5578,3.1287;-4.5176,-2.9779,.5591;-4.1156,-2.5731,2.9756;-3.6572,.8573,-2.0267;-3.5062,2.1465,-.8496;-2.4118,2.0957,-2.2428;5.1871,.3448,-1.0551;-.1274,-.6775,.3538;2.9287,2.6165,-3.093;4.4269,2.7876,-2.1684;4.3123,1.5645,-3.4189;5.0371,-2.1471,.1895;5.1228,-.9232,1.4417;3.8339,-2.1333,1.4861; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484595/Gau-773126.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484595/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 ferimzone_E CONF8 octanol 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 14 14 14 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 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3392 1.2752 1.3634 1.0142 1.3295 1.3261 1.326 1.3327 1.4018 1.488 1.3957 1.3952 1.501 1.4939 1.3844 1.0836 1.385 1.0839 1.0926 1.0896 1.0902 1.3884 1.0823 1.0826 1.0927 1.0926 1.0892 1.388 1.4947 1.3906 1.494 1.0819 1.088 1.0912 1.0913 1.0912 1.0914 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 119.5705 121.5206 121.7665 116.666 116.4774 116.7766 121.6515 119.8844 118.4465 118.2742 122.3936 119.3322 125.0502 117.7781 117.1717 120.9781 119.4372 119.584 121.5667 118.9685 119.4633 111.3927 112.6411 110.7208 107.2982 106.9265 107.5934 119.4178 120.0925 120.4893 119.8706 119.8779 120.2498 111.1722 110.7496 111.1098 106.6098 108.3928 108.6536 121.491 117.4584 121.0506 121.1503 117.784 121.0656 119.0845 114.2365 126.6774 117.4271 121.3141 121.2588 111.1089 110.8889 110.8392 108.5217 108.4753 106.8653 110.8399 110.7835 111.2092 106.875 108.5149 108.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -177.6518 4.9247 1.1858 -178.7809 0.8824 -179.5344 178.4313 -1.9855 -0.0825 179.9429 179.6918 0.1658 -0.0113 179.8868 -179.6649 -0.1191 179.3251 -0.6777 0.8769 -179.1258 68.197 -111.8361 -113.3332 66.6337 -1.0608 179.2554 -179.5584 0.7578 -0.166 -179.7132 179.8366 0.2895 -95.3506 25.2741 145.8002 84.6466 -154.7287 -34.2026 120.6254 -121.0448 -0.1878 -59.344 58.9858 179.8428 0.5028 -179.7057 -179.814 -0.0225 -0.3854 -179.9102 179.1595 -0.3653 0.2185 179.7416 -179.5721 -0.0491 -0.03 -179.9433 179.9437 0.0305 0.3721 121.1558 -120.3193 -179.6027 -58.8189 59.7059 0.0791 179.9924 -179.8157 0.0976 121.3441 -120.1859 0.5345 -58.7577 59.7123 -179.5673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1355.8721914216 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= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.73D-07 NBFU= 525 Berny optimization. local minimum Step number 60 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00043 0.00049 0.00347 0.00479 0.00783 0.01372 0.01672 0.01740 0.01791 0.01907 0.02040 0.02182 0.02221 0.02230 0.02231 0.02267 0.02272 0.02297 0.02335 0.02503 0.02643 0.02714 0.02831 0.04132 0.06065 0.06482 0.06854 0.06956 0.07275 0.07343 0.07377 0.07454 0.07477 0.13582 0.14744 0.15465 0.15609 0.15808 0.15824 0.15944 0.15994 0.16000 0.16009 0.16020 0.16043 0.16063 0.16122 0.16202 0.16325 0.16606 0.17003 0.20696 0.21551 0.21993 0.22335 0.22676 0.23895 0.24240 0.24447 0.24835 0.25071 0.25677 0.26202 0.27145 0.28962 0.32506 0.32971 0.33094 0.33304 0.33962 0.34317 0.34416 0.34562 0.34578 0.34676 0.34735 0.34784 0.34867 0.34963 0.35046 0.35097 0.35372 0.35572 0.35613 0.35700 0.35733 0.36083 0.38985 0.39314 0.42648 0.43764 0.44526 0.45403 0.45846 0.47295 0.47878 0.48379 0.50627 0.51330 0.53285 0.56275 0.57496 0.60748 0.70615 -1.34146158e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.57384 2.42964 2.59554 1.92014 2.53696 2.52566 2.52693 2.54345 2.66340 2.82811 2.64435 2.64445 2.84991 2.83383 2.63280 2.05042 2.63460 2.05109 2.06877 2.06759 2.06287 2.63376 2.04922 2.04987 2.07053 2.07087 2.06250 2.63464 2.83514 2.64106 2.83533 2.04485 2.06812 2.06182 2.06795 2.06176 2.06812 2.06767 2.05987 2.13963 2.10831 2.03148 2.03057 2.03640 2.10436 2.09830 2.08049 2.06345 2.11241 2.10732 2.16793 2.06414 2.05111 2.10645 2.08253 2.09419 2.11896 2.07683 2.08739 1.94119 1.94389 1.93693 1.86760 1.88322 1.88817 2.08504 2.09543 2.10272 2.09412 2.09129 2.09777 1.92596 1.92463 1.93750 1.86333 1.90424 1.90654 2.12031 2.03361 2.12926 2.11390 2.04005 2.12923 2.08622 1.98633 2.21059 2.05458 2.11535 2.11326 1.91917 1.95129 1.91981 1.90063 1.86997 1.90101 1.94962 1.91992 1.92112 1.89928 1.90046 1.87159 -3.11990 0.11811 0.02072 -3.11988 0.07203 -3.07925 3.12117 -0.03010 -0.00387 3.13977 3.13374 0.00319 -0.00202 3.13958 -3.13134 -0.00025 3.13628 -0.00382 0.00416 -3.13594 1.31196 -1.83062 -1.83901 1.30159 -0.00999 3.13851 3.14095 0.00627 0.00312 -3.13561 -3.13996 0.00449 -1.18430 0.89734 3.00216 1.95882 -2.24272 -0.13791 2.10844 -2.12044 -0.00500 -1.03222 1.02208 3.13752 0.00841 -3.13511 -3.14014 -0.00047 -0.00468 3.13953 3.13403 -0.00494 -0.00111 3.13784 -3.14077 -0.00181 0.00185 -3.14006 3.14128 -0.00062 1.03193 -3.13781 -1.02346 -2.10761 0.00584 2.12019 0.00125 -3.14003 -3.14034 0.00156 3.12176 -1.05030 1.00832 -0.01983 2.09129 -2.13327 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 0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00004 0.00006 0.00005 0.00007 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 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 -0.00001 0.00001 0.00000 0.00030 0.00029 0.00030 0.00029 0.00028 0.00029 -0.00000 0.00000 -0.00004 -0.00003 0.00024 0.00026 0.00026 0.00027 0.00029 0.00029 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 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 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00004 -0.00000 0.00005 -0.00002 0.00004 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00032 0.00029 0.00028 0.00031 0.00029 0.00028 -0.00002 -0.00001 -0.00005 -0.00004 0.00025 0.00028 0.00026 0.00027 0.00031 0.00029 2.57385 2.42965 2.59554 1.92014 2.53696 2.52567 2.52694 2.54344 2.66340 2.82812 2.64435 2.64445 2.84991 2.83383 2.63281 2.05043 2.63461 2.05109 2.06877 2.06760 2.06287 2.63376 2.04922 2.04987 2.07053 2.07087 2.06250 2.63466 2.83515 2.64105 2.83533 2.04485 2.06812 2.06183 2.06794 2.06176 2.06812 2.06767 2.05985 2.13965 2.10830 2.03149 2.03057 2.03640 2.10435 2.09830 2.08049 2.06345 2.11240 2.10733 2.16793 2.06415 2.05110 2.10645 2.08253 2.09419 2.11896 2.07683 2.08739 1.94119 1.94389 1.93693 1.86760 1.88323 1.88816 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.92596 1.92463 1.93750 1.86334 1.90424 1.90653 2.12031 2.03365 2.12923 2.11390 2.04005 2.12924 2.08622 1.98632 2.21059 2.05459 2.11534 2.11325 1.91919 1.95127 1.91982 1.90062 1.86998 1.90100 1.94963 1.91993 1.92110 1.89930 1.90045 1.87158 -3.11990 0.11812 0.02075 -3.11985 0.07202 -3.07920 3.12116 -0.03007 -0.00386 3.13977 3.13377 0.00316 -0.00201 3.13961 -3.13137 -0.00023 3.13628 -0.00383 0.00416 -3.13595 1.31199 -1.83060 -1.83898 1.30162 -0.00998 3.13852 3.14095 0.00626 0.00311 -3.13562 -3.13996 0.00450 -1.18425 0.89740 3.00220 1.95887 -2.24268 -0.13787 2.10841 -2.12046 -0.00503 -1.03225 1.02206 3.13750 0.00840 -3.13511 -3.14014 -0.00047 -0.00467 3.13954 3.13404 -0.00493 -0.00112 3.13784 -3.14078 -0.00182 0.00186 -3.14005 3.14130 -0.00061 1.03225 -3.13752 -1.02318 -2.10729 0.00612 2.12046 0.00123 -3.14004 -3.14039 0.00152 3.12200 -1.05002 1.00858 -0.01956 2.09160 -2.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000726 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.209374e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3425 1.3365 1.3372 1.3459 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0947 1.0941 1.0916 1.3937 1.0844 1.0847 1.0957 1.0959 1.0914 1.3942 1.5003 1.3976 1.5004 1.0821 1.0944 1.0911 1.0943 1.091 1.0944 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.0216 122.592 120.7973 116.3955 116.3432 116.6773 120.5708 120.2239 119.2031 118.2271 121.0323 120.7406 124.2134 118.2667 117.5199 120.6905 119.32 119.9883 121.4077 118.9934 119.5987 111.2218 111.3768 110.9778 107.0056 107.9008 108.1839 119.4639 120.059 120.477 119.9845 119.822 120.1933 110.3494 110.2732 111.0106 106.7611 109.1052 109.2365 121.485 116.5174 121.9975 121.1176 116.8864 121.996 119.5317 113.8082 126.6574 117.719 121.2003 121.0806 109.9604 111.8009 109.997 108.8983 107.1413 108.9196 111.7048 110.0032 110.0718 108.8206 108.8882 107.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 -178.7569 6.7673 1.1871 -178.7561 4.1268 -176.428 178.83 -1.7249 -0.2218 179.8954 179.5501 0.1829 -0.1156 179.8845 -179.4125 -0.0143 179.6954 -0.219 0.2384 -179.6761 75.1697 -104.8868 -105.3678 74.5758 -0.5725 179.8234 179.9631 0.359 0.1787 -179.6571 -179.9066 0.2575 -67.8553 51.4141 172.0109 112.2324 -128.4982 -7.9014 120.8049 -121.492 -0.2864 -59.1421 58.561 179.7666 0.4818 -179.6286 -179.9167 -0.0271 -0.2683 179.882 179.5666 -0.2831 -0.0638 179.7853 -179.953 -0.1039 0.1058 -179.912 179.9821 -0.0357 59.1252 -179.7834 -58.6401 -120.7569 0.3344 121.4778 0.0717 -179.9105 -179.9284 0.0894 178.8636 -60.1779 57.7726 -1.1364 119.8222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0318566211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7305,.7649,-.9908;.1606,.0227,-.3209;1.9273,1.015,-1.4475;2.2529,-.6772,.1884;-2.5404,-.2228,.339;-2.318,.0191,1.7017;-1.9709,.6609,-.7141;-3.3399,-1.2968,-.0552;-2.8975,-.8465,2.6298;-1.4843,1.1683,2.1888;-3.9038,-2.1467,.881;-3.6779,-1.9194,2.2319;-2.9323,1.4868,-1.5049;3.2427,1.0871,-1.6262;3.5647,-.6036,.0097;1.4996,.1363,-.5512;4.1171,.2832,-.908;3.7488,2.0696,-2.6325;4.4308,-1.5038,.8292;-3.5169,-1.4699,-1.1101;-2.7367,-.6672,3.6866;-.4529,.8608,2.3771;-1.4517,1.9937,1.4783;-1.8759,1.5579,3.1287;-4.5176,-2.978,.5591;-4.1156,-2.5731,2.9756;-3.6572,.8573,-2.0267;-3.5062,2.1465,-.8496;-2.4118,2.0957,-2.2428;5.1871,.3449,-1.055;-.1274,-.6775,.3538;2.9287,2.6165,-3.093;4.4269,2.7876,-2.1684;4.3123,1.5645,-3.4189;5.0371,-2.1471,.1895;5.1228,-.9231,1.4417;3.8339,-2.1333,1.4861; 0.000000 1.339240 0.000000 2.708240 2.318378 0.000000 3.517129 2.264221 2.376103 0.000000 2.453568 2.791321 4.968315 4.817117 0.000000 3.213451 3.199150 5.378818 4.864913 1.401797 0.000000 1.275222 2.259505 3.982365 4.521644 1.488040 2.523586 0.000000 3.454693 3.750361 5.918252 5.632205 1.395652 2.421252 2.478026 0.000000 4.516858 4.337623 6.585511 5.702276 2.400919 1.395179 3.783200 2.758194 0.000000 3.292598 3.211994 4.988496 4.623176 2.544141 1.501033 2.986837 3.815173 2.500283 0.000000 4.695805 4.761313 7.029866 6.367330 2.419412 2.806918 3.763297 1.384438 2.400276 4.307385 0.000000 5.126228 5.002253 7.318885 6.394697 2.784783 2.426514 4.272008 2.394259 1.385027 3.787827 1.388382 0.000000 2.373568 3.621029 4.882786 5.868259 2.544896 3.579694 1.493947 3.164840 4.747803 3.980200 4.454021 5.110922 0.000000 4.036557 3.512267 1.329519 2.717586 6.246831 6.567902 5.309991 7.175068 7.717244 6.075018 8.235016 8.474565 6.189203 0.000000 4.617609 3.476992 2.724854 1.326026 6.125863 6.152763 5.724183 6.939612 6.977449 5.777560 7.675839 7.689224 6.991124 2.374507 0.000000 2.358278 1.363364 1.326070 1.332729 4.152493 4.434333 3.513727 5.071500 5.515421 4.180483 6.038151 6.227148 4.730279 2.257911 2.264252 0.000000 4.872102 4.008241 2.371068 2.366387 6.792156 6.949112 6.102793 7.670057 7.937091 6.461318 8.569635 8.687416 7.176302 1.387971 1.390589 2.645769 0.000000 4.945827 4.733720 2.415435 4.211905 7.323902 7.732791 6.195181 8.259807 8.964931 7.172360 9.417176 9.732908 6.800662 1.494684 3.763129 3.623312 2.510110 0.000000 5.924305 4.678358 4.218477 2.416023 7.104814 6.973190 6.931748 7.823530 7.574826 6.631426 8.359431 8.239511 8.282938 3.762057 1.493968 3.631411 2.511918 5.021716 0.000000 3.573888 4.046599 5.993959 5.966956 2.146752 3.400123 2.662152 1.083596 3.841782 4.687718 2.138250 3.375913 3.039681 7.245491 7.221785 5.296920 7.835306 8.224120 8.180930 0.000000 5.287182 4.993092 7.137372 6.093739 3.382655 2.141503 4.660064 3.841989 1.083853 2.679778 3.379659 2.137704 5.624025 8.188882 7.296007 6.045766 8.305924 9.459580 7.761260 4.925560 0.000000 3.380676 2.891015 4.507360 3.804841 3.112233 2.154828 3.449593 4.348100 2.992569 1.092594 4.815819 4.260441 4.648583 5.452984 4.887704 3.593329 5.657697 6.649139 5.642404 5.194327 3.044007 0.000000 2.850758 3.117955 4.575567 4.745689 2.719615 2.167831 2.617720 4.091932 3.388704 1.089585 4.848912 4.564631 3.368761 5.700714 5.836715 4.034766 6.295368 6.629493 6.874380 4.791783 3.688957 1.757532 0.000000 4.348707 4.289971 5.974982 5.539621 3.375618 2.144641 3.947204 4.519859 2.659627 1.090159 4.784128 4.017776 4.753023 7.002238 6.633233 5.191975 7.337239 8.067882 7.377980 5.461449 2.450158 1.753788 1.758892 0.000000 5.545569 5.627087 7.842594 7.160272 3.398278 3.889226 4.620347 2.142591 3.384593 5.389679 1.082325 2.150323 5.167918 9.028973 8.441743 6.865677 9.345844 10.197895 9.072962 2.462090 4.276918 5.879058 5.912854 5.844217 0.000000 6.191441 5.990975 8.303928 7.205601 3.867377 3.402002 5.354628 3.378809 2.141105 4.641252 2.148055 1.082633 6.160991 9.419086 8.465420 7.163100 9.540358 10.717036 8.876436 4.274165 2.457466 5.056289 5.494899 4.701541 2.482930 0.000000 3.106045 4.264047 5.616631 6.495393 2.830287 4.049388 2.145958 2.937296 5.016325 4.752823 4.187991 5.083899 1.092725 6.915377 7.644451 5.411979 7.875316 7.528992 8.896416 2.505107 5.984421 5.446212 4.294265 5.499286 4.704879 6.082827 0.000000 3.103769 4.270271 5.582093 6.497453 2.821193 3.528037 2.140631 3.537632 4.629791 3.778494 4.645876 5.104542 1.092619 6.875556 7.635362 5.402554 7.847862 7.471237 8.895926 3.625746 5.393146 4.624606 3.108563 4.339486 5.409936 6.105565 1.752267 0.000000 2.483071 3.822100 4.541788 5.946337 3.472483 4.458810 2.142480 4.141998 5.712764 4.621716 5.475577 6.143862 1.089165 5.776807 6.933917 4.690415 6.906030 6.172984 8.319530 3.900986 6.549631 5.167792 3.844363 5.424946 6.166625 7.206442 1.769573 1.772386 0.000000 5.932801 5.090017 3.351099 3.346731 7.872767 8.002009 7.173128 8.740948 8.964341 7.463784 9.622883 9.722052 8.211705 2.158170 2.159962 3.727620 1.081852 2.744411 2.745915 8.891364 9.289508 6.622307 7.294570 8.298256 10.383999 10.549965 8.912282 8.880382 7.887963 0.000000 2.062080 1.014164 3.214184 2.385968 2.455552 2.664721 2.516022 3.297110 3.589241 2.935201 4.086255 4.204201 4.000868 4.288573 3.708834 2.031833 4.531059 5.611540 4.656744 3.776231 4.232761 2.562409 3.186479 3.969125 4.960658 5.135493 4.525732 4.565008 4.433051 5.592305 0.000000 4.608349 4.698295 2.504989 4.698113 7.053472 7.567244 5.787046 7.989792 8.870621 7.033407 9.228346 9.621570 6.176574 2.142205 4.516631 3.828074 3.410328 1.087964 5.883554 7.885176 9.425623 6.666219 6.361798 7.931826 10.004115 10.648088 6.899703 6.830898 5.432773 3.796541 5.663050 0.000000 5.663591 5.409119 3.147981 4.720751 7.993319 8.254429 6.897105 9.026091 9.480348 7.519916 10.151122 10.353975 7.502712 2.141951 4.121579 4.267752 2.820696 1.091222 5.234633 9.074690 9.875938 6.941575 6.963243 8.324446 10.985632 11.321317 8.312573 8.067447 6.874022 2.790039 6.253766 1.768813 0.000000 5.653711 5.404726 3.142723 4.720083 8.017258 8.518791 6.900127 8.835022 9.715054 8.074887 9.988282 10.388053 7.493631 2.141404 4.124942 4.263192 2.825688 1.091314 5.241682 8.708324 10.254649 7.536258 7.575670 9.009148 10.696985 11.359569 8.121057 8.250362 6.846821 2.800121 6.242663 1.768372 1.752920 0.000000 6.567901 5.361770 4.727593 3.148425 7.819446 7.815101 7.603527 8.423552 8.402675 7.584012 8.967537 8.953943 8.921230 4.120250 2.140728 4.275092 2.820910 5.234888 1.091240 8.678620 8.651700 6.631186 7.804615 8.375838 9.597818 9.576848 9.461967 9.617788 8.910885 2.789517 5.372000 6.157248 5.503021 5.227078 0.000000 6.559521 5.350219 4.723956 3.141337 7.773779 7.504708 7.581412 8.602171 8.108257 6.970360 9.126367 8.892061 8.909321 4.121616 2.140149 4.268710 2.826276 5.238649 1.091403 9.025273 8.177887 5.928383 7.192638 7.614672 9.896379 9.509175 9.606701 9.440976 8.914028 2.801007 5.367341 6.156788 5.223632 5.520031 1.753115 0.000000 5.947085 4.626737 4.706748 2.510778 6.752601 6.521087 6.807664 7.384996 6.948111 6.298996 7.761289 7.551706 8.236102 4.517383 2.142934 3.840660 3.413428 5.885104 1.088124 7.823983 7.082718 5.304249 6.705979 6.994600 8.445093 8.099825 8.797734 8.811844 8.414176 3.798672 4.369564 6.659394 6.158082 6.161319 1.768881 1.768567 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3008,1.4152,-.1076;.2398,.1925,-.1873;2.3829,1.0614,-.0223;1.9696,-1.267,-.2536;-2.542,.4175,-.1424;-2.683,-.4765,.928;-1.5695,1.5429,-.0971;-3.3488,.2813,-1.2731;-3.6267,-1.498,.8161;-1.8589,-.3705,2.1781;-4.2776,-.7411,-1.3668;-4.4141,-1.6369,-.3148;-2.1296,2.9265,-.0351;3.6899,.82,.0104;3.2734,-1.5063,-.2198;1.5901,.0066,-.154;4.1916,-.4704,-.0869;4.604,1.9935,.157;3.7238,-2.9267,-.327;-3.2421,.9837,-2.0913;-3.7484,-2.1927,1.639;-.9826,-1.0217,2.1342;-1.501,.6424,2.36;-2.4384,-.6766,3.0492;-4.8926,-.8362,-2.2523;-5.1391,-2.4389,-.372;-2.7623,3.1353,-.9013;-2.7597,3.0498,.8489;-1.3347,3.6704,-.0029;5.2557,-.6636,-.059;-.3307,-.6363,-.3138;4.0415,2.9222,.2256;5.2222,1.8959,1.0509;5.2851,2.0637,-.6928;4.3827,-3.0612,-1.1864;4.2922,-3.2205,.5571;2.8766,-3.6014,-.4322; 0.7046757 0.1995116 0.1724553 -14.36599 -14.34409 -14.30648 -14.30264 -10.27197 -10.22486 -10.22406 -10.21410 -10.18875 -10.18523 -10.17689 -10.17436 -10.17265 -10.17182 -10.16340 -10.16093 -10.16053 -10.15967 -10.15950 -1.04479 -0.98673 -0.90063 -0.87988 -0.85764 -0.79450 -0.77865 -0.75989 -0.74452 -0.72233 -0.70106 -0.68911 -0.63969 -0.63582 -0.61465 -0.59610 -0.57193 -0.53807 -0.53259 -0.51702 -0.48308 -0.47876 -0.47190 -0.46327 -0.43965 -0.42944 -0.42561 -0.41894 -0.41788 -0.41432 -0.40924 -0.40533 -0.40204 -0.39087 -0.38576 -0.38562 -0.37199 -0.36937 -0.36232 -0.35177 -0.34642 -0.31875 -0.30436 -0.28786 -0.28178 -0.26096 -0.25404 -0.25218 -0.21511 -0.03506 -0.02912 -0.01772 -0.01314 0.00342 0.01302 0.01930 0.02048 0.02534 0.02881 0.03550 0.04116 0.04309 0.04704 0.05045 0.05167 0.05829 0.06100 0.06790 0.07022 0.07295 0.07641 0.07891 0.08140 0.08898 0.09047 0.09577 0.09841 0.10269 0.10979 0.11120 0.11447 0.11810 0.12035 0.12323 0.12733 0.13135 0.13947 0.14191 0.14339 0.15025 0.15650 0.15851 0.15971 0.16633 0.16766 0.17032 0.17144 0.17690 0.17954 0.18143 0.18311 0.18705 0.18765 0.19397 0.19421 0.19752 0.20422 0.20464 0.20587 0.21139 0.21222 0.21687 0.22043 0.22140 0.22332 0.22815 0.23157 0.23306 0.23596 0.23938 0.24338 0.24630 0.24970 0.25503 0.25797 0.26175 0.26452 0.26554 0.26855 0.27286 0.27342 0.28062 0.28504 0.28790 0.29227 0.29418 0.29878 0.30273 0.30957 0.31186 0.31532 0.32074 0.32711 0.32915 0.33756 0.34155 0.34351 0.34855 0.35591 0.35817 0.36524 0.36778 0.37181 0.37622 0.38178 0.39872 0.40600 0.40822 0.42086 0.42211 0.43107 0.44038 0.44155 0.44521 0.45374 0.45889 0.46205 0.46514 0.47931 0.48792 0.49578 0.50220 0.51074 0.52968 0.53002 0.54390 0.55228 0.55736 0.56280 0.56637 0.56862 0.57543 0.58314 0.58875 0.60016 0.60178 0.60323 0.60785 0.61197 0.62226 0.62923 0.63037 0.63880 0.64320 0.64877 0.65438 0.65903 0.66696 0.67267 0.68604 0.68789 0.69031 0.69709 0.70487 0.71388 0.71622 0.72069 0.72667 0.73273 0.73508 0.74137 0.74266 0.75574 0.76274 0.76788 0.77208 0.77875 0.78841 0.78969 0.80141 0.80485 0.81299 0.82528 0.83280 0.83838 0.85057 0.85422 0.86057 0.86468 0.87967 0.89567 0.90267 0.91479 0.92731 0.93575 0.93833 0.94452 0.95038 0.95675 0.96625 0.97175 0.98243 0.99201 0.99401 0.99975 1.00807 1.01904 1.02787 1.03439 1.03759 1.04521 1.05321 1.06737 1.07450 1.07991 1.08974 1.10066 1.10654 1.11193 1.12411 1.13496 1.14862 1.17307 1.18961 1.20076 1.20339 1.24506 1.25855 1.29405 1.31142 1.32295 1.32592 1.34494 1.35935 1.37068 1.38132 1.39483 1.42038 1.42387 1.43374 1.44465 1.45895 1.46526 1.46826 1.46999 1.47570 1.49186 1.50830 1.51303 1.52475 1.53803 1.54462 1.54854 1.56008 1.56316 1.56773 1.57917 1.58259 1.58801 1.59728 1.60012 1.60856 1.61511 1.61969 1.63643 1.64000 1.64572 1.65601 1.65992 1.66992 1.67642 1.69364 1.70345 1.70495 1.71445 1.72746 1.73375 1.74511 1.75398 1.75793 1.76669 1.78104 1.80407 1.80650 1.81240 1.82271 1.83200 1.84595 1.85748 1.86471 1.89638 1.90390 1.92084 1.93039 1.94202 1.94728 1.95163 1.96476 1.96853 1.97267 1.98592 2.00323 2.01940 2.02797 2.03670 2.04053 2.04890 2.05267 2.05802 2.07243 2.08402 2.10367 2.13191 2.14481 2.15347 2.16342 2.17910 2.18338 2.20531 2.22486 2.24322 2.25697 2.26312 2.26825 2.31024 2.32875 2.35828 2.36747 2.39186 2.40695 2.40937 2.41573 2.42626 2.43060 2.43421 2.47071 2.47700 2.48020 2.49308 2.49492 2.50251 2.53279 2.53442 2.53951 2.54531 2.55299 2.55356 2.57274 2.58134 2.59254 2.59493 2.60214 2.60363 2.62701 2.64382 2.64981 2.66081 2.67107 2.68631 2.70123 2.70387 2.71164 2.71474 2.71957 2.73305 2.73950 2.74535 2.75302 2.76356 2.77231 2.79169 2.79861 2.80424 2.82853 2.83245 2.83789 2.84587 2.87499 2.88343 2.89661 2.92327 2.92819 2.93786 2.95059 2.95525 2.96370 2.97149 2.97461 2.97996 2.99071 3.00375 3.01748 3.03659 3.05182 3.08776 3.13285 3.13834 3.20420 3.21167 3.22631 3.25659 3.28008 3.29992 3.37143 3.40008 3.40656 3.44214 3.49094 3.51077 3.55615 3.55971 3.59243 3.64919 3.68095 3.69006 3.79153 3.79743 3.80366 3.80852 3.83302 3.85767 3.87244 3.88014 3.88509 3.90279 3.91505 3.95398 3.97063 4.00076 4.04328 4.04569 4.05584 4.12822 4.17844 4.24018 4.24597 4.29107 4.36858 4.37440 4.45227 4.53847 4.61052 4.84019 4.86454 5.13303 5.35251 5.56692 23.61757 23.77426 23.92455 23.93814 23.94149 23.94573 23.98719 23.99171 24.01035 24.01608 24.04015 24.11136 24.12044 24.13857 24.21540 35.58936 35.63196 35.72539 35.74871 1-A. -0.1823 -2.0571 0.4167 2.1068 -85.6751 -111.4129 -109.5489 -2.9024 1.8514 -2.0407 16.5372 -9.2006 -7.3366 -2.9024 1.8514 -2.0407 108.5534 -6.2734 1.6634 -2.1518 -27.3593 -15.9339 -15.1176 -0.2916 3.3229 7.6121 -6021.0575 -1691.1601 -580.3787 95.0346 88.7309 -40.9011 -6.7676 9.6200 -12.9908 -1228.6575 -1143.2575 -382.6849 0.0111 -10.6620 0.9138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; 0.000000 1.362017 0.000000 2.767224 2.341461 0.000000 3.560741 2.278278 2.397038 0.000000 2.461018 2.767423 4.991469 4.774417 0.000000 3.250319 3.250709 5.440430 4.931614 1.409411 0.000000 1.285712 2.270145 4.049384 4.543355 1.496572 2.524232 0.000000 3.425461 3.631970 5.858971 5.425850 1.399332 2.435187 2.498281 0.000000 4.543098 4.349308 6.605402 5.694523 2.410475 1.399384 3.792190 2.775778 0.000000 3.333852 3.355720 5.117820 4.882020 2.540150 1.508110 2.948041 3.823125 2.527878 0.000000 4.676127 4.645037 6.952680 6.126305 2.426790 2.819995 3.786989 1.393217 2.414201 4.328080 0.000000 5.128884 4.941900 7.278279 6.245417 2.793012 2.436268 4.289336 2.407017 1.394172 3.817346 1.393725 0.000000 2.393326 3.648655 4.994720 5.917058 2.561731 3.537952 1.499598 3.262851 4.733681 3.842087 4.544506 5.150181 0.000000 4.107742 3.543900 1.342504 2.738598 6.271919 6.638773 5.388238 7.099258 7.734891 6.238725 8.130022 8.413774 6.320882 0.000000 4.676133 3.501889 2.746973 1.337195 6.098294 6.226450 5.765215 6.744906 6.972005 6.043650 7.435209 7.537751 7.067612 2.389493 0.000000 2.399362 1.373498 1.336520 1.345937 4.136646 4.494228 3.546181 4.939418 5.522486 4.363212 5.890345 6.142293 4.792666 2.276185 2.283794 0.000000 4.938153 4.035975 2.387716 2.381801 6.789320 7.020400 6.163720 7.528260 7.938760 6.681345 8.386796 8.572672 7.284870 1.394194 1.397590 2.663752 0.000000 5.008305 4.760385 2.419028 4.238031 7.360894 7.792027 6.277704 8.223735 8.981218 7.283289 9.353993 9.695016 6.947737 1.500290 3.789346 3.638778 2.532064 0.000000 5.973608 4.695243 4.246547 2.419478 7.046380 7.034780 6.953030 7.566781 7.542920 6.926778 8.037210 8.024474 8.336225 3.788804 1.500392 3.649703 2.535073 5.066374 0.000000 3.520305 3.886052 5.900026 5.693977 2.149988 3.413590 2.685142 1.085038 3.860795 4.688433 2.151632 3.392132 3.192216 7.129133 6.958211 5.113882 7.636347 8.162428 7.845375 0.000000 5.325630 5.040762 7.180572 6.155133 3.394128 2.146807 4.666896 3.861141 1.085391 2.718577 3.395086 2.148632 5.586400 8.235993 7.358085 6.096107 8.356746 9.491454 7.815421 4.946161 0.000000 2.965427 2.700404 4.226120 3.952173 2.914240 2.160583 3.027170 4.218262 3.206186 1.094747 4.835248 4.424403 4.129847 5.259826 5.039763 3.474944 5.645960 6.343789 5.953809 4.987365 3.402728 0.000000 3.290732 3.709358 5.234046 5.475687 2.810169 2.162035 2.808378 4.146223 3.299446 1.094124 4.837781 4.494878 3.303062 6.405492 6.600004 4.722988 7.048862 7.269365 7.630363 4.877859 3.554264 1.759603 0.000000 4.410148 4.309352 5.990594 5.548535 3.439287 2.155178 4.020852 4.587424 2.625083 1.091622 4.823473 4.016270 4.838117 7.017002 6.640717 5.204471 7.343308 8.075571 7.370976 5.543371 2.360067 1.767697 1.770365 0.000000 5.515124 5.478797 7.728995 6.842216 3.407841 3.904388 4.649479 2.151855 3.400141 5.412479 1.084401 2.156732 5.290510 8.874161 8.113589 6.668703 9.089634 10.097987 8.637635 2.478713 4.294116 5.899401 5.902290 5.888093 0.000000 6.194376 5.926791 8.249561 7.034409 3.877722 3.413359 5.374077 3.393134 2.150478 4.677786 2.154019 1.084743 6.204180 9.337298 8.283455 7.065489 9.396950 10.659733 8.618968 4.292856 2.469728 5.294498 5.398112 4.684096 2.489265 0.000000 3.118774 4.277507 5.723665 6.512906 2.834430 4.000258 2.142907 3.043933 4.995924 4.617931 4.288175 5.122341 1.095680 7.039344 7.690485 5.456715 7.964175 7.681217 8.908751 2.698876 5.940023 4.988762 4.180865 5.578331 4.849083 6.127252 0.000000 3.121907 4.290078 5.689474 6.545463 2.829145 3.440315 2.142084 3.655644 4.577856 3.559209 4.752408 5.134449 1.095856 7.007159 7.713117 5.461383 7.958466 7.619898 8.951034 3.812381 5.302441 4.067537 2.818305 4.417931 5.561926 6.139556 1.758960 0.000000 2.502386 3.863190 4.680375 6.026307 3.488991 4.426676 2.147944 4.222282 5.702992 4.493146 5.554911 6.180410 1.091428 5.943063 7.046775 4.776369 7.052592 6.355858 8.415291 4.026153 6.517929 4.594590 3.859039 5.507308 6.275956 7.247004 1.781725 1.783322 0.000000 6.000186 5.117947 3.367568 3.361436 7.869158 8.072233 7.236455 8.593169 8.961030 7.687552 9.427506 9.595979 8.327203 2.162807 2.164627 3.745837 1.082086 2.771506 2.772844 8.685173 9.336683 6.631605 8.053748 8.299809 10.108434 10.390481 9.007983 8.999790 8.044821 0.000000 2.074777 1.016095 3.235324 2.390438 2.398760 2.732638 2.502838 3.108432 3.604029 3.142845 3.903073 4.108622 3.995756 4.315039 3.724543 2.039564 4.551140 5.636026 4.659669 3.539004 4.305322 2.614919 3.746171 3.995838 4.736559 5.039598 4.496075 4.553025 4.444068 5.611960 0.000000 5.020272 4.939555 2.711097 4.712142 7.382771 7.718710 6.235089 8.379024 8.966786 7.032933 9.535627 9.797716 6.783057 2.137661 4.405091 3.968103 3.244388 1.094403 5.713745 8.384585 9.418854 6.121858 6.899634 7.781797 10.351813 10.782836 7.613470 7.331866 6.134480 3.528252 5.861639 0.000000 6.031786 5.659563 3.343286 4.776784 8.332490 8.711908 7.310821 9.170647 9.849709 8.181296 10.252401 10.561632 8.027802 2.158042 4.038475 4.431867 2.649675 1.091069 5.087928 9.117883 10.315845 7.194982 8.224975 8.916803 10.977920 11.492377 8.752101 8.697975 7.446111 2.436890 6.468198 1.778100 0.000000 4.992919 4.939046 2.708314 4.712158 7.407530 8.020986 6.223234 8.163655 9.243960 7.648633 9.365882 9.854675 6.742921 2.138052 4.408407 3.965450 3.248762 1.094310 5.719208 7.961468 9.855332 6.793526 7.561848 8.530167 10.043839 10.849648 7.373187 7.504657 6.061830 3.534883 5.855161 1.761016 1.778261 0.000000 6.823403 5.605598 4.783071 3.340732 8.065865 8.069618 7.875445 8.606973 8.612867 7.881190 9.112989 9.114372 9.210435 4.035350 2.156927 4.438833 2.650062 5.085453 1.091037 8.842223 8.863826 6.870601 8.536865 8.313736 9.702413 9.707309 9.805010 9.842198 9.201896 2.435943 5.670470 5.780634 4.872147 5.781837 0.000000 6.186794 4.870352 4.720695 2.721737 7.007381 6.779408 7.067047 7.595300 7.172995 6.584050 7.942908 7.741809 8.493589 4.401685 2.138291 3.985316 3.242610 5.708656 1.094403 8.017607 7.303037 5.627502 7.367771 6.878553 8.595830 8.264147 9.114744 8.995224 8.660766 3.521244 4.705314 6.201713 5.773653 6.455039 1.777213 0.000000 6.157211 4.858345 4.722699 2.706433 7.015874 7.102060 7.045702 7.336397 7.492158 7.222845 7.713028 7.786689 8.453793 4.412175 2.138972 3.976388 3.256680 5.724836 1.094161 7.555664 7.832927 6.338099 7.979823 7.698393 8.195956 8.321715 8.905748 9.128197 8.605872 3.543313 4.678609 6.462495 5.793307 6.226197 1.777766 1.761953 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,1.4766,-.2136;.232,.231,-.1876;2.4128,1.0691,-.0326;1.9412,-1.2753,-.1967;-2.5303,.398,-.2057;-2.7482,-.3154,.9902;-1.6004,1.5702,-.2341;-3.1923,.023,-1.3801;-3.6327,-1.3994,.9625;-2.05,.0774,2.2679;-4.0642,-1.0637,-1.389;-4.2841,-1.7758,-.2113;-2.2118,2.9384,-.2914;3.7252,.7913,.0187;3.2498,-1.5449,-.1416;1.5887,.0223,-.1393;4.1943,-.5206,-.0324;4.654,1.9637,.136;3.648,-2.9902,-.2025;-3.016,.5843,-2.2918;-3.8139,-1.9541,1.8777;-.9732,-.1097,2.2048;-2.1777,1.143,2.4809;-2.4397,-.4886,3.1161;-4.5672,-1.349,-2.3063;-4.9631,-2.6217,-.204;-2.8356,3.0397,-1.1864;-2.8685,3.0972,.5713;-1.4411,3.7111,-.3037;5.2532,-.7394,.0107;-.349,-.5966,-.2874;4.4262,2.5314,1.0435;5.6989,1.6513,.1676;4.5114,2.6404,-.712;4.7318,-3.1119,-.1713;3.2071,-3.5357,.6376;3.2667,-3.4464,-1.1211; 0.6740766 0.2006856 0.1733817 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= 544 544 544 544 544 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -7.17300273e-02 -8.09309423e-01 1.63957528e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 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 1 1 1 0.001266473 0.008475481 -0.009400601 0.000436023 -0.006287588 0.006560832 -0.005984537 0.006928145 -0.006124056 -0.003955965 -0.008272717 0.008097153 0.000929094 0.000546950 -0.001411908 0.001633626 0.001678586 0.001652652 -0.009820494 0.000460952 0.001378631 -0.001468989 -0.001798335 -0.004965301 0.000350305 0.000490369 0.004597176 0.001579353 0.003825175 0.001429525 -0.002616093 -0.003856824 -0.001598272 -0.001955068 -0.003081083 0.003615017 -0.002354182 0.002706796 -0.003252936 0.007177444 0.002696946 -0.003227479 0.007927689 -0.001945226 0.001255048 -0.002485444 0.000063224 0.000208277 0.004780814 0.000233906 -0.000585514 0.001131452 0.002965792 -0.003057270 0.002253808 -0.002913289 0.002702759 0.000166249 0.000235465 -0.001081273 0.000285695 0.000457618 0.001182995 0.001893937 -0.000953555 -0.000350109 0.000106936 0.000633854 -0.001843212 -0.000837049 0.000175827 0.001794212 -0.000791249 -0.001206163 -0.000478533 -0.000632196 -0.000974656 0.001045068 -0.001234184 -0.001708933 -0.000332347 -0.001074236 0.000851891 0.002003534 0.001457958 0.000659893 -0.000926348 0.000828461 -0.000012806 -0.000033012 -0.000815917 -0.001147205 0.001402407 -0.001751272 0.000532409 -0.000352086 0.001457842 0.001124658 0.001528342 0.001226015 -0.001631161 -0.001281177 0.001124169 -0.000941706 -0.001831533 0.001276466 0.001701870 0.000891418 -0.001512933 -0.000714557 0.000787921 0.009820494 0.003068750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.706157064168 -801.706172089011 -0.000015024843 -801.706172243902 -0.000000154891 -801.706172242482 0.000000001420 -801.706172248744 -0.000000006262 -801.706172248768 -0.000000000024 -801.706172248748 0.000000000020 -801.706172249 7 7.980972738141e+02 -4.561798443616e+03 1.612896132134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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) PT180267.600S 2024-09-11T08:13:43.000 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 N N N N 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 H H H -0.041423 -0.231082 -0.214355 -0.055946 0.734109 -0.256625 -0.455911 -0.033307 -0.176912 -0.688705 -0.195761 -0.072723 -0.548751 0.595480 0.399174 -0.354233 -0.469361 -0.612198 -0.567808 0.156416 0.151957 0.193720 0.167807 0.169802 0.158082 0.157716 0.175585 0.174863 0.169010 0.153557 0.371379 0.165155 0.177739 0.178397 0.180093 0.181015 0.164046 -0.00000 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40131 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11591 0.12021 0.12353 0.12835 0.13144 0.13610 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17522 0.17831 0.18075 0.18506 0.18666 0.18790 0.19069 0.19508 0.19790 0.20096 0.20273 0.20564 0.20875 0.21526 0.21874 0.21981 0.22227 0.22683 0.22811 0.23175 0.23234 0.23509 0.23890 0.24243 0.24682 0.24838 0.25049 0.25445 0.25962 0.26402 0.26542 0.26793 0.27091 0.27421 0.27519 0.28146 0.28529 0.28716 0.29080 0.29884 0.29977 0.30157 0.31071 0.31277 0.31871 0.32233 0.32632 0.33055 0.33261 0.33800 0.34281 0.35265 0.35597 0.36117 0.37099 0.37178 0.37851 0.38819 0.39196 0.39757 0.40804 0.41279 0.41821 0.42609 0.42753 0.43885 0.44630 0.45224 0.46050 0.46717 0.47890 0.48308 0.48492 0.49100 0.49907 0.50492 0.52096 0.52377 0.53967 0.55157 0.55505 0.55806 0.56765 0.56851 0.57253 0.58131 0.58771 0.59193 0.59749 0.60070 0.60661 0.61072 0.61593 0.61851 0.62681 0.63416 0.63917 0.64109 0.65491 0.65786 0.66142 0.67024 0.67713 0.67997 0.68632 0.69714 0.70461 0.70895 0.71170 0.71486 0.72248 0.72325 0.73564 0.73700 0.74260 0.74667 0.74924 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81263 0.82059 0.83129 0.83599 0.84082 0.84770 0.84885 0.85473 0.86528 0.87963 0.89204 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94794 0.96144 0.96237 0.97239 0.97408 0.98120 0.98873 0.99787 1.00115 1.01171 1.01798 1.02092 1.03067 1.03544 1.04323 1.04952 1.05889 1.07816 1.08188 1.10327 1.10796 1.11115 1.12708 1.15496 1.16122 1.19441 1.21675 1.22678 1.24211 1.24398 1.25453 1.27384 1.31504 1.32220 1.34415 1.34806 1.36358 1.37192 1.37440 1.38478 1.40963 1.41579 1.42965 1.44176 1.45910 1.46153 1.46511 1.47978 1.48580 1.49936 1.50493 1.50713 1.51023 1.51924 1.52798 1.54873 1.55385 1.56060 1.56472 1.56768 1.57167 1.57416 1.58558 1.58944 1.59881 1.61183 1.61688 1.62092 1.62526 1.62880 1.64862 1.65708 1.67125 1.67593 1.69089 1.69892 1.70364 1.71163 1.73306 1.75159 1.75388 1.75635 1.77117 1.78021 1.78557 1.79878 1.80836 1.81902 1.82765 1.83208 1.83322 1.84158 1.85519 1.86335 1.88250 1.89190 1.90814 1.92702 1.92779 1.93816 1.94798 1.95292 1.96024 1.96676 1.98516 2.00819 2.01413 2.02451 2.04096 2.05168 2.05477 2.06187 2.07188 2.08338 2.10445 2.13540 2.15184 2.16544 2.17984 2.18607 2.20861 2.20872 2.22824 2.23372 2.23519 2.25155 2.26326 2.30427 2.31618 2.34001 2.35777 2.36143 2.37863 2.39869 2.40520 2.41156 2.41715 2.42197 2.45198 2.46118 2.46571 2.47383 2.48228 2.49275 2.51400 2.51728 2.52903 2.53265 2.53991 2.54219 2.55536 2.55926 2.57522 2.58112 2.59098 2.61031 2.61518 2.63785 2.64265 2.64403 2.66356 2.67263 2.68042 2.68601 2.70072 2.70783 2.71499 2.71956 2.73473 2.73747 2.75074 2.75610 2.77057 2.77869 2.78349 2.79868 2.80709 2.82213 2.83105 2.84066 2.86545 2.87306 2.88066 2.90435 2.91943 2.92909 2.94005 2.94908 2.95523 2.96051 2.97420 2.99013 3.00770 3.01734 3.02255 3.03025 3.04976 3.08522 3.11280 3.14119 3.18167 3.20678 3.21124 3.24944 3.27942 3.30130 3.35311 3.37726 3.39549 3.42106 3.44941 3.49578 3.54029 3.54845 3.58180 3.63532 3.68345 3.69660 3.77789 3.79700 3.79971 3.80072 3.80955 3.82576 3.83933 3.86569 3.87118 3.89912 3.90970 3.94332 3.96536 3.98202 4.03354 4.03598 4.04788 4.11408 4.17532 4.21480 4.25018 4.27502 4.34873 4.37725 4.43830 4.53625 4.59545 4.81545 4.85084 5.10976 5.32542 5.52066 23.61644 23.76022 23.89972 23.90466 23.91997 23.92683 23.96767 23.97745 23.99167 24.00670 24.02848 24.08685 24.09778 24.10952 24.18768 35.57180 35.60437 35.70001 35.72583 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 N N N N 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 H H H -0.061288 -0.182072 -0.220308 -0.068703 0.700976 -0.122758 -0.291579 -0.119921 -0.313688 -0.704136 -0.216121 -0.067306 -0.608603 0.578590 0.445693 -0.326640 -0.617744 -0.516245 -0.507634 0.156887 0.151953 0.179491 0.176663 0.161648 0.160319 0.159627 0.179298 0.176778 0.170164 0.155278 0.367990 0.175030 0.161547 0.174562 0.163596 0.174708 0.173948 -0.00000 -2.01431350e-01 -7.69851066e-01 1.71547570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5120 -1.9568 0.4360 2.0691 -87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602 14.8866 -8.6501 -6.2365 -2.9939 1.6080 -0.9602 108.7174 -7.1476 -0.0201 -2.8141 -27.0059 -7.8935 -21.4138 -1.0717 2.4282 4.4661 -6027.9566 -1727.9272 -618.1469 95.3048 58.4307 -43.4732 -4.9234 11.2915 -7.9058 -1208.6262 -1157.4241 -389.9254 6.5456 -6.7046 14.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7061722 6.581E-9 2.898E-6 10.8303314,-6.0414724,-4.788859,2.0177847,-2.5774804,0.7011969 C01[X(C15H18N4)] 0.0629517 -0.425623 0.6910542 0.000003672 0.000002864 -0.000003074 0.000002648 -0.000003635 -0.000000490 0.000003442 -0.000003013 -0.000001336 -0.000004535 0.000000344 -0.000000667 -0.000002414 0.000000235 -0.000004508 -0.000000962 0.000004156 0.000001819 -0.000001258 0.000001638 0.000001363 0.000001139 0.000004560 -0.000001989 -0.000000780 0.000004036 -0.000001317 0.000000376 -0.000000168 -0.000002150 -0.000002734 0.000000496 0.000001062 -0.000004027 0.000000987 -0.000001423 -0.000000125 -0.000000900 -0.000003061 -0.000006758 0.000002445 -0.000001433 0.000003567 -0.000002094 -0.000000302 0.000003087 -0.000002234 0.000009249 0.000001090 -0.000007038 0.000006619 -0.000001659 -0.000001404 -0.000002270 0.000000644 0.000001329 0.000002995 -0.000000408 0.000000637 -0.000001189 -0.000002360 0.000003311 -0.000001448 -0.000000577 0.000001327 -0.000001522 -0.000000146 0.000002516 -0.000002592 -0.000001519 0.000002994 -0.000002391 -0.000001972 0.000002408 -0.000001232 -0.000003498 0.000003694 -0.000001070 0.000001722 0.000001376 -0.000002933 0.000002393 0.000001159 -0.000003217 0.000002318 0.000000353 -0.000002562 0.000000806 -0.000003056 0.000004127 -0.000001633 0.000000118 -0.000000026 0.000005692 -0.000002993 0.000000526 0.000005490 -0.000004730 0.000001749 0.000006158 -0.000003865 0.000003067 -0.000001757 -0.000003291 0.000004401 -0.000002435 -0.000002288 0.000003418 -0.000002686 -0.000002275 0.000003808 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; Gaussian 16 GINC-CIBELES21 ALCAMI Optimization ferimzone_E CONF8 octanol EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; Optimization ferimzone_E CONF8 octanol 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 14 14 14 14 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 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 4.5500000 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 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3425 1.3365 1.3372 1.3459 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0947 1.0941 1.0916 1.3937 1.0844 1.0847 1.0957 1.0959 1.0914 1.3942 1.5003 1.3976 1.5004 1.0821 1.0944 1.0911 1.0943 1.091 1.0944 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.0216 122.592 120.7973 116.3955 116.3432 116.6773 120.5708 120.2239 119.2031 118.2271 121.0323 120.7406 124.2134 118.2667 117.5199 120.6905 119.32 119.9883 121.4077 118.9934 119.5987 111.2218 111.3768 110.9778 107.0056 107.9008 108.1839 119.4639 120.059 120.477 119.9845 119.822 120.1933 110.3494 110.2732 111.0106 106.7611 109.1052 109.2365 121.485 116.5174 121.9975 121.1176 116.8864 121.996 119.5317 113.8082 126.6574 117.719 121.2003 121.0806 109.9604 111.8009 109.997 108.8983 107.1413 108.9196 111.7048 110.0032 110.0718 108.8206 108.8882 107.2345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -178.7569 6.7673 1.1871 -178.7561 4.1268 -176.428 178.83 -1.7249 -0.2218 179.8954 179.5501 0.1829 -0.1156 179.8845 -179.4125 -0.0143 179.6954 -0.219 0.2384 -179.6761 75.1697 -104.8868 -105.3678 74.5758 -0.5725 179.8234 179.9631 0.359 0.1787 -179.6571 -179.9066 0.2575 -67.8553 51.4141 172.0109 112.2324 -128.4982 -7.9014 120.8049 -121.492 -0.2864 -59.1421 58.561 179.7666 0.4818 -179.6286 -179.9167 -0.0271 -0.2683 179.882 179.5666 -0.2831 -0.0638 179.7853 -179.953 -0.1039 0.1058 -179.912 179.9821 -0.0357 59.1252 -179.7834 -58.6401 -120.7569 0.3344 121.4778 0.0717 -179.9105 -179.9284 0.0894 178.8636 -60.1779 57.7726 -1.1364 119.8222 -122.2274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00044 0.00067 0.00215 0.00359 0.00553 0.00921 0.01293 0.01507 0.01619 0.01718 0.01746 0.01835 0.02041 0.02129 0.02163 0.02354 0.02466 0.02512 0.02608 0.02660 0.02758 0.02772 0.02906 0.05119 0.05264 0.05408 0.05425 0.05575 0.05636 0.05647 0.05654 0.05802 0.06639 0.10877 0.11427 0.11679 0.12125 0.12149 0.12212 0.12249 0.12258 0.12426 0.12513 0.13647 0.14086 0.14197 0.14454 0.14593 0.14679 0.14757 0.14919 0.17193 0.17429 0.18749 0.19161 0.19277 0.19485 0.19745 0.20284 0.21107 0.21372 0.22050 0.22155 0.24145 0.24999 0.28736 0.29988 0.30243 0.31178 0.31766 0.31868 0.32664 0.32894 0.33038 0.33147 0.33165 0.33603 0.33612 0.33741 0.34202 0.34270 0.34309 0.34432 0.34596 0.35346 0.35481 0.35527 0.35691 0.35747 0.36255 0.37946 0.40972 0.42376 0.44298 0.45383 0.45686 0.45941 0.46071 0.46895 0.49823 0.50218 0.53555 0.57769 0.72971 Angle between quadratic step and forces= 83.34 degrees. 1 2 0.00015712 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.57384 2.42964 2.59554 1.92014 2.53696 2.52566 2.52693 2.54345 2.66340 2.82811 2.64435 2.64445 2.84991 2.83383 2.63280 2.05042 2.63460 2.05109 2.06877 2.06759 2.06287 2.63376 2.04922 2.04987 2.07053 2.07087 2.06250 2.63464 2.83514 2.64106 2.83533 2.04485 2.06812 2.06182 2.06795 2.06176 2.06812 2.06767 2.05987 2.13963 2.10831 2.03148 2.03057 2.03640 2.10436 2.09830 2.08049 2.06345 2.11241 2.10732 2.16793 2.06414 2.05111 2.10645 2.08253 2.09419 2.11896 2.07683 2.08739 1.94119 1.94389 1.93693 1.86760 1.88322 1.88817 2.08504 2.09543 2.10272 2.09412 2.09129 2.09777 1.92596 1.92463 1.93750 1.86333 1.90424 1.90654 2.12031 2.03361 2.12926 2.11390 2.04005 2.12923 2.08622 1.98633 2.21059 2.05458 2.11535 2.11326 1.91917 1.95129 1.91981 1.90063 1.86997 1.90101 1.94962 1.91992 1.92112 1.89928 1.90046 1.87159 -3.11990 0.11811 0.02072 -3.11988 0.07203 -3.07925 3.12117 -0.03010 -0.00387 3.13977 3.13374 0.00319 -0.00202 3.13958 -3.13134 -0.00025 3.13628 -0.00382 0.00416 -3.13594 1.31196 -1.83062 -1.83901 1.30159 -0.00999 3.13851 3.14095 0.00627 0.00312 -3.13561 -3.13996 0.00449 -1.18430 0.89734 3.00216 1.95882 -2.24272 -0.13791 2.10844 -2.12044 -0.00500 -1.03222 1.02208 3.13752 0.00841 -3.13511 -3.14014 -0.00047 -0.00468 3.13953 3.13403 -0.00494 -0.00111 3.13784 -3.14077 -0.00181 0.00185 -3.14006 3.14128 -0.00062 1.03193 -3.13781 -1.02346 -2.10761 0.00584 2.12019 0.00125 -3.14003 -3.14034 0.00156 3.12176 -1.05030 1.00832 -0.01983 2.09129 -2.13327 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 0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 0.00005 0.00004 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00044 0.00039 0.00039 0.00045 0.00040 0.00039 -0.00004 -0.00003 -0.00007 -0.00006 0.00029 0.00034 0.00032 0.00032 0.00037 0.00035 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 0.00005 0.00004 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00044 0.00039 0.00039 0.00045 0.00040 0.00039 -0.00004 -0.00003 -0.00007 -0.00006 0.00029 0.00034 0.00032 0.00032 0.00037 0.00035 2.57385 2.42965 2.59553 1.92014 2.53695 2.52567 2.52694 2.54344 2.66341 2.82811 2.64435 2.64445 2.84991 2.83383 2.63281 2.05043 2.63461 2.05109 2.06877 2.06760 2.06287 2.63376 2.04922 2.04987 2.07053 2.07087 2.06250 2.63467 2.83515 2.64104 2.83533 2.04485 2.06812 2.06183 2.06793 2.06176 2.06812 2.06767 2.05985 2.13965 2.10830 2.03149 2.03057 2.03641 2.10435 2.09830 2.08050 2.06345 2.11240 2.10733 2.16794 2.06415 2.05110 2.10645 2.08253 2.09418 2.11896 2.07683 2.08739 1.94119 1.94389 1.93693 1.86760 1.88323 1.88816 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.92596 1.92462 1.93750 1.86334 1.90424 1.90653 2.12031 2.03366 2.12922 2.11390 2.04005 2.12924 2.08622 1.98633 2.21059 2.05459 2.11534 2.11325 1.91919 1.95127 1.91983 1.90060 1.86999 1.90100 1.94963 1.91994 1.92109 1.89930 1.90044 1.87158 -3.11985 0.11812 0.02074 -3.11985 0.07198 -3.07925 3.12116 -0.03007 -0.00386 3.13978 3.13375 0.00315 -0.00201 3.13962 -3.13135 -0.00021 3.13627 -0.00384 0.00415 -3.13595 1.31198 -1.83061 -1.83899 1.30160 -0.00998 3.13852 3.14096 0.00628 0.00311 -3.13561 -3.13996 0.00450 -1.18425 0.89739 3.00220 1.95887 -2.24267 -0.13787 2.10841 -2.12047 -0.00504 -1.03225 1.02206 3.13749 0.00841 -3.13511 -3.14014 -0.00047 -0.00467 3.13954 3.13404 -0.00493 -0.00112 3.13784 -3.14078 -0.00182 0.00188 -3.14004 3.14130 -0.00061 1.03237 -3.13742 -1.02307 -2.10716 0.00624 2.12058 0.00121 -3.14006 -3.14041 0.00150 3.12205 -1.04996 1.00864 -0.01951 2.09166 -2.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000843 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.491754e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3425 1.3365 1.3372 1.3459 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0947 1.0941 1.0916 1.3937 1.0844 1.0847 1.0957 1.0959 1.0914 1.3942 1.5003 1.3976 1.5004 1.0821 1.0944 1.0911 1.0943 1.091 1.0944 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.0216 122.592 120.7973 116.3955 116.3432 116.6773 120.5708 120.2239 119.2031 118.2271 121.0323 120.7406 124.2134 118.2667 117.5199 120.6905 119.32 119.9883 121.4077 118.9934 119.5987 111.2218 111.3768 110.9778 107.0056 107.9008 108.1839 119.4639 120.059 120.477 119.9845 119.822 120.1933 110.3494 110.2732 111.0106 106.7611 109.1052 109.2365 121.485 116.5174 121.9975 121.1176 116.8864 121.996 119.5317 113.8082 126.6574 117.719 121.2003 121.0806 109.9604 111.8009 109.997 108.8983 107.1413 108.9196 111.7048 110.0032 110.0718 108.8206 108.8882 107.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 -178.7569 6.7673 1.1871 -178.7561 4.1268 -176.428 178.83 -1.7249 -0.2218 179.8954 179.5501 0.1829 -0.1156 179.8845 -179.4125 -0.0143 179.6954 -0.219 0.2384 -179.6761 75.1697 -104.8868 -105.3678 74.5758 -0.5725 179.8234 179.9631 0.359 0.1787 -179.6571 -179.9066 0.2575 -67.8553 51.4141 172.0109 112.2324 -128.4982 -7.9014 120.8049 -121.492 -0.2864 -59.1421 58.561 179.7666 0.4818 -179.6286 -179.9167 -0.0271 -0.2683 179.882 179.5666 -0.2831 -0.0638 179.7853 -179.953 -0.1039 0.1058 -179.912 179.9821 -0.0357 59.1252 -179.7834 -58.6401 -120.7569 0.3344 121.4778 0.0717 -179.9105 -179.9284 0.0894 178.8636 -60.1779 57.7726 -1.1364 119.8222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.1342204864 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 -0.0317521273 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.362017 0.000000 2.767224 2.341461 0.000000 3.560741 2.278278 2.397038 0.000000 2.461018 2.767423 4.991469 4.774417 0.000000 3.250319 3.250709 5.440430 4.931614 1.409411 0.000000 1.285712 2.270145 4.049384 4.543355 1.496572 2.524232 0.000000 3.425461 3.631970 5.858971 5.425850 1.399332 2.435187 2.498281 0.000000 4.543098 4.349308 6.605402 5.694523 2.410475 1.399384 3.792190 2.775778 0.000000 3.333852 3.355720 5.117820 4.882020 2.540150 1.508110 2.948041 3.823125 2.527878 0.000000 4.676127 4.645037 6.952680 6.126305 2.426790 2.819995 3.786989 1.393217 2.414201 4.328080 0.000000 5.128884 4.941900 7.278279 6.245417 2.793012 2.436268 4.289336 2.407017 1.394172 3.817346 1.393725 0.000000 2.393326 3.648655 4.994720 5.917058 2.561731 3.537952 1.499598 3.262851 4.733681 3.842087 4.544506 5.150181 0.000000 4.107742 3.543900 1.342504 2.738598 6.271919 6.638773 5.388238 7.099258 7.734891 6.238725 8.130022 8.413774 6.320882 0.000000 4.676133 3.501889 2.746973 1.337195 6.098294 6.226450 5.765215 6.744906 6.972005 6.043650 7.435209 7.537751 7.067612 2.389493 0.000000 2.399362 1.373498 1.336520 1.345937 4.136646 4.494228 3.546181 4.939418 5.522486 4.363212 5.890345 6.142293 4.792666 2.276185 2.283794 0.000000 4.938153 4.035975 2.387716 2.381801 6.789320 7.020400 6.163720 7.528260 7.938760 6.681345 8.386796 8.572672 7.284870 1.394194 1.397590 2.663752 0.000000 5.008305 4.760385 2.419028 4.238031 7.360894 7.792027 6.277704 8.223735 8.981218 7.283289 9.353993 9.695016 6.947737 1.500290 3.789346 3.638778 2.532064 0.000000 5.973608 4.695243 4.246547 2.419478 7.046380 7.034780 6.953030 7.566781 7.542920 6.926778 8.037210 8.024474 8.336225 3.788804 1.500392 3.649703 2.535073 5.066374 0.000000 3.520305 3.886052 5.900026 5.693977 2.149988 3.413590 2.685142 1.085038 3.860795 4.688433 2.151632 3.392132 3.192216 7.129133 6.958211 5.113882 7.636347 8.162428 7.845375 0.000000 5.325630 5.040762 7.180572 6.155133 3.394128 2.146807 4.666896 3.861141 1.085391 2.718577 3.395086 2.148632 5.586400 8.235993 7.358085 6.096107 8.356746 9.491454 7.815421 4.946161 0.000000 2.965427 2.700404 4.226120 3.952173 2.914240 2.160583 3.027170 4.218262 3.206186 1.094747 4.835248 4.424403 4.129847 5.259826 5.039763 3.474944 5.645960 6.343789 5.953809 4.987365 3.402728 0.000000 3.290732 3.709358 5.234046 5.475687 2.810169 2.162035 2.808378 4.146223 3.299446 1.094124 4.837781 4.494878 3.303062 6.405492 6.600004 4.722988 7.048862 7.269365 7.630363 4.877859 3.554264 1.759603 0.000000 4.410148 4.309352 5.990594 5.548535 3.439287 2.155178 4.020852 4.587424 2.625083 1.091622 4.823473 4.016270 4.838117 7.017002 6.640717 5.204471 7.343308 8.075571 7.370976 5.543371 2.360067 1.767697 1.770365 0.000000 5.515124 5.478797 7.728995 6.842216 3.407841 3.904388 4.649479 2.151855 3.400141 5.412479 1.084401 2.156732 5.290510 8.874161 8.113589 6.668703 9.089634 10.097987 8.637635 2.478713 4.294116 5.899401 5.902290 5.888093 0.000000 6.194376 5.926791 8.249561 7.034409 3.877722 3.413359 5.374077 3.393134 2.150478 4.677786 2.154019 1.084743 6.204180 9.337298 8.283455 7.065489 9.396950 10.659733 8.618968 4.292856 2.469728 5.294498 5.398112 4.684096 2.489265 0.000000 3.118774 4.277507 5.723665 6.512906 2.834430 4.000258 2.142907 3.043933 4.995924 4.617931 4.288175 5.122341 1.095680 7.039344 7.690485 5.456715 7.964175 7.681217 8.908751 2.698876 5.940023 4.988762 4.180865 5.578331 4.849083 6.127252 0.000000 3.121907 4.290078 5.689474 6.545463 2.829145 3.440315 2.142084 3.655644 4.577856 3.559209 4.752408 5.134449 1.095856 7.007159 7.713117 5.461383 7.958466 7.619898 8.951034 3.812381 5.302441 4.067537 2.818305 4.417931 5.561926 6.139556 1.758960 0.000000 2.502386 3.863190 4.680375 6.026307 3.488991 4.426676 2.147944 4.222282 5.702992 4.493146 5.554911 6.180410 1.091428 5.943063 7.046775 4.776369 7.052592 6.355858 8.415291 4.026153 6.517929 4.594590 3.859039 5.507308 6.275956 7.247004 1.781725 1.783322 0.000000 6.000186 5.117947 3.367568 3.361436 7.869158 8.072233 7.236455 8.593169 8.961030 7.687552 9.427506 9.595979 8.327203 2.162807 2.164627 3.745837 1.082086 2.771506 2.772844 8.685173 9.336683 6.631605 8.053748 8.299809 10.108434 10.390481 9.007983 8.999790 8.044821 0.000000 2.074777 1.016095 3.235324 2.390438 2.398760 2.732638 2.502838 3.108432 3.604029 3.142845 3.903073 4.108622 3.995756 4.315039 3.724543 2.039564 4.551140 5.636026 4.659669 3.539004 4.305322 2.614919 3.746171 3.995838 4.736559 5.039598 4.496075 4.553025 4.444068 5.611960 0.000000 5.020272 4.939555 2.711097 4.712142 7.382771 7.718710 6.235089 8.379024 8.966786 7.032933 9.535627 9.797716 6.783057 2.137661 4.405091 3.968103 3.244388 1.094403 5.713745 8.384585 9.418854 6.121858 6.899634 7.781797 10.351813 10.782836 7.613470 7.331866 6.134480 3.528252 5.861639 0.000000 6.031786 5.659563 3.343286 4.776784 8.332490 8.711908 7.310821 9.170647 9.849709 8.181296 10.252401 10.561632 8.027802 2.158042 4.038475 4.431867 2.649675 1.091069 5.087928 9.117883 10.315845 7.194982 8.224975 8.916803 10.977920 11.492377 8.752101 8.697975 7.446111 2.436890 6.468198 1.778100 0.000000 4.992919 4.939046 2.708314 4.712158 7.407530 8.020986 6.223234 8.163655 9.243960 7.648633 9.365882 9.854675 6.742921 2.138052 4.408407 3.965450 3.248762 1.094310 5.719208 7.961468 9.855332 6.793526 7.561848 8.530167 10.043839 10.849648 7.373187 7.504657 6.061830 3.534883 5.855161 1.761016 1.778261 0.000000 6.823403 5.605598 4.783071 3.340732 8.065865 8.069618 7.875445 8.606973 8.612867 7.881190 9.112989 9.114372 9.210435 4.035350 2.156927 4.438833 2.650062 5.085453 1.091037 8.842223 8.863826 6.870601 8.536865 8.313736 9.702413 9.707309 9.805010 9.842198 9.201896 2.435943 5.670470 5.780634 4.872147 5.781837 0.000000 6.186794 4.870352 4.720695 2.721737 7.007381 6.779408 7.067047 7.595300 7.172995 6.584050 7.942908 7.741809 8.493589 4.401685 2.138291 3.985316 3.242610 5.708656 1.094403 8.017607 7.303037 5.627502 7.367771 6.878553 8.595830 8.264147 9.114744 8.995224 8.660766 3.521244 4.705314 6.201713 5.773653 6.455039 1.777213 0.000000 6.157211 4.858345 4.722699 2.706433 7.015874 7.102060 7.045702 7.336397 7.492158 7.222845 7.713028 7.786689 8.453793 4.412175 2.138972 3.976388 3.256680 5.724836 1.094161 7.555664 7.832927 6.338099 7.979823 7.698393 8.195956 8.321715 8.905748 9.128197 8.605872 3.543313 4.678609 6.462495 5.793307 6.226197 1.777766 1.761953 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,1.4766,-.2136;.232,.231,-.1876;2.4128,1.0691,-.0326;1.9412,-1.2753,-.1967;-2.5303,.398,-.2057;-2.7482,-.3154,.9902;-1.6004,1.5702,-.2341;-3.1923,.023,-1.3801;-3.6327,-1.3994,.9625;-2.05,.0774,2.2679;-4.0642,-1.0637,-1.389;-4.2841,-1.7758,-.2113;-2.2118,2.9384,-.2914;3.7252,.7913,.0187;3.2498,-1.5449,-.1416;1.5887,.0223,-.1393;4.1943,-.5206,-.0324;4.654,1.9637,.136;3.648,-2.9902,-.2025;-3.016,.5843,-2.2918;-3.8139,-1.9541,1.8777;-.9732,-.1097,2.2048;-2.1777,1.143,2.4809;-2.4397,-.4886,3.1161;-4.5672,-1.349,-2.3063;-4.9631,-2.6217,-.204;-2.8356,3.0397,-1.1864;-2.8685,3.0972,.5713;-1.4411,3.7111,-.3037;5.2532,-.7394,.0107;-.349,-.5966,-.2874;4.4262,2.5314,1.0435;5.6989,1.6513,.1676;4.5114,2.6404,-.712;4.7318,-3.1119,-.1713;3.2071,-3.5357,.6376;3.2667,-3.4464,-1.1211; 0.6740766 0.2006856 0.1733817 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172248770 -801.706172249 1 7.980972748305e+02 -4.561798441282e+03 1.612896128783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11461 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 2.97D+02 8.79D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 4.41D+01 1.09D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 3.35D-01 6.40D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.17D-03 4.00D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.92D-06 1.03D-04. 96 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.53D-09 6.05D-06. 32 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.34D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 6.77D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 686 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.414 9.396 301.090 18.239 -2.523 229.652 374.499 13.061 331.399 19.841 -4.377 263.159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28819.800S 2024-09-11T09:14:06.000 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40131 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11591 0.12021 0.12353 0.12835 0.13144 0.13610 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17522 0.17831 0.18075 0.18506 0.18666 0.18790 0.19069 0.19508 0.19790 0.20096 0.20273 0.20564 0.20875 0.21526 0.21874 0.21981 0.22227 0.22683 0.22811 0.23175 0.23234 0.23509 0.23890 0.24243 0.24682 0.24838 0.25049 0.25445 0.25962 0.26402 0.26542 0.26793 0.27091 0.27421 0.27519 0.28146 0.28529 0.28716 0.29080 0.29884 0.29977 0.30157 0.31071 0.31277 0.31871 0.32233 0.32632 0.33055 0.33261 0.33800 0.34281 0.35265 0.35597 0.36117 0.37099 0.37178 0.37851 0.38819 0.39196 0.39757 0.40804 0.41279 0.41821 0.42609 0.42753 0.43885 0.44630 0.45224 0.46050 0.46717 0.47890 0.48308 0.48492 0.49100 0.49907 0.50492 0.52096 0.52377 0.53967 0.55157 0.55505 0.55806 0.56765 0.56851 0.57253 0.58131 0.58771 0.59193 0.59749 0.60070 0.60661 0.61072 0.61593 0.61851 0.62681 0.63416 0.63917 0.64109 0.65491 0.65786 0.66142 0.67024 0.67713 0.67997 0.68632 0.69714 0.70461 0.70895 0.71170 0.71486 0.72248 0.72325 0.73564 0.73700 0.74260 0.74667 0.74924 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81263 0.82059 0.83129 0.83599 0.84082 0.84770 0.84885 0.85473 0.86528 0.87963 0.89204 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94794 0.96144 0.96237 0.97239 0.97408 0.98120 0.98873 0.99787 1.00115 1.01171 1.01798 1.02092 1.03067 1.03544 1.04323 1.04952 1.05889 1.07816 1.08188 1.10327 1.10796 1.11115 1.12708 1.15496 1.16122 1.19441 1.21675 1.22678 1.24211 1.24398 1.25453 1.27384 1.31504 1.32220 1.34415 1.34806 1.36358 1.37192 1.37440 1.38478 1.40963 1.41579 1.42965 1.44176 1.45910 1.46153 1.46511 1.47978 1.48580 1.49936 1.50493 1.50713 1.51023 1.51924 1.52798 1.54873 1.55385 1.56060 1.56472 1.56768 1.57167 1.57416 1.58558 1.58944 1.59881 1.61183 1.61688 1.62092 1.62526 1.62880 1.64862 1.65708 1.67125 1.67593 1.69089 1.69892 1.70364 1.71163 1.73306 1.75159 1.75388 1.75635 1.77117 1.78021 1.78557 1.79878 1.80836 1.81902 1.82765 1.83208 1.83322 1.84158 1.85519 1.86335 1.88250 1.89190 1.90814 1.92702 1.92779 1.93816 1.94798 1.95292 1.96024 1.96676 1.98516 2.00819 2.01413 2.02451 2.04096 2.05168 2.05477 2.06187 2.07188 2.08338 2.10445 2.13540 2.15184 2.16544 2.17984 2.18607 2.20861 2.20872 2.22824 2.23372 2.23519 2.25155 2.26326 2.30427 2.31618 2.34001 2.35777 2.36143 2.37863 2.39869 2.40520 2.41156 2.41715 2.42197 2.45198 2.46118 2.46571 2.47383 2.48228 2.49275 2.51400 2.51728 2.52903 2.53265 2.53991 2.54219 2.55536 2.55926 2.57522 2.58112 2.59098 2.61031 2.61518 2.63785 2.64265 2.64403 2.66356 2.67263 2.68042 2.68601 2.70072 2.70783 2.71499 2.71956 2.73473 2.73747 2.75074 2.75610 2.77057 2.77869 2.78349 2.79868 2.80709 2.82213 2.83105 2.84066 2.86545 2.87306 2.88066 2.90435 2.91943 2.92909 2.94005 2.94908 2.95523 2.96051 2.97420 2.99013 3.00770 3.01734 3.02255 3.03025 3.04976 3.08522 3.11280 3.14119 3.18167 3.20678 3.21124 3.24944 3.27942 3.30130 3.35311 3.37726 3.39549 3.42106 3.44941 3.49578 3.54029 3.54845 3.58180 3.63532 3.68345 3.69660 3.77789 3.79700 3.79971 3.80072 3.80955 3.82576 3.83933 3.86569 3.87118 3.89912 3.90970 3.94332 3.96536 3.98202 4.03354 4.03598 4.04788 4.11408 4.17532 4.21480 4.25018 4.27502 4.34873 4.37725 4.43830 4.53625 4.59545 4.81545 4.85084 5.10976 5.32542 5.52066 23.61644 23.76022 23.89972 23.90466 23.91997 23.92683 23.96767 23.97745 23.99167 24.00670 24.02848 24.08685 24.09778 24.10952 24.18768 35.57180 35.60437 35.70001 35.72583 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 N N N N 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 H H H -0.061289 -0.182071 -0.220309 -0.068703 0.700977 -0.122759 -0.291578 -0.119920 -0.313688 -0.704136 -0.216121 -0.067306 -0.608603 0.578590 0.445693 -0.326639 -0.617744 -0.516245 -0.507634 0.156887 0.151953 0.179491 0.176663 0.161648 0.160319 0.159627 0.179298 0.176778 0.170163 0.155278 0.367990 0.175030 0.161547 0.174562 0.163596 0.174708 0.173948 -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 N N N N C C C C C C C C C C C C C C C -0.061289 0.185918 -0.220309 -0.068703 0.700977 -0.122759 -0.291578 0.036967 -0.161735 -0.186335 -0.055802 0.092321 -0.082363 0.578590 0.445693 -0.326639 -0.462466 -0.005106 0.004618 -0.00000 -2.01431912e-01 -7.69850781e-01 1.71546649e-01 3.68414026e+02 9.39629302e+00 3.01089855e+02 1.82392250e+01 -2.52278126e+00 2.29651711e+02 -10.4127 -7.2627 -0.0005 0.0002 0.0005 11.4417 25.6540 28.6443 44.4431 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 24.9846 28.1645 44.3552 59.9094 60.4260 78.0453 104.8540 107.8002 154.8415 167.1971 170.3377 174.1772 206.0937 217.2460 236.1526 264.2301 306.7021 343.1077 350.0364 396.9304 419.4466 473.5059 491.3934 510.4894 538.4818 554.7002 564.6840 571.6303 582.7147 627.8990 640.4115 653.9058 714.3089 746.7571 761.5162 779.5191 803.8838 823.8372 836.9316 886.6215 961.3919 967.9106 980.5429 1007.7108 1009.2617 1012.4263 1027.2313 1040.5656 1045.5890 1053.0559 1060.4271 1061.2523 1064.5745 1076.1139 1099.8295 1151.0421 1170.5862 1184.7330 1207.0226 1221.7997 1264.6851 1296.6982 1302.6789 1320.0068 1359.7514 1371.8168 1399.0457 1401.9784 1408.2604 1415.9343 1455.8128 1458.9555 1462.2420 1464.0735 1465.3778 1465.9763 1473.5454 1476.1356 1484.1643 1486.9277 1510.5788 1551.4416 1581.1541 1605.6065 1609.6412 1636.4201 1676.2813 3013.8184 3025.1666 3030.1758 3031.1407 3061.9043 3075.8346 3085.7877 3086.9512 3106.6413 3114.0753 3118.8054 3119.9657 3158.5978 3165.0070 3175.0220 3187.6370 3201.3939 3515.4166 3.8058 3.7586 4.6017 2.5765 1.2707 1.0633 1.3732 2.3975 3.6838 1.9973 1.4004 2.7050 5.2552 4.6832 3.0703 3.0203 2.9660 3.5915 4.6594 3.3185 4.0482 2.9422 3.7153 1.1601 4.8362 4.7620 4.7209 3.4123 3.9687 4.5307 4.4759 3.4104 4.9486 1.8822 3.9455 1.9479 6.8440 4.6492 1.2332 1.3152 3.2078 1.3949 3.0926 1.3152 3.6803 1.6257 1.7176 1.5584 1.6039 1.6684 1.6044 2.0363 1.7941 2.7468 3.3127 1.6625 3.2976 1.1065 1.4709 2.6185 7.8059 3.3243 1.9581 4.1118 3.6221 1.9514 1.2821 1.2596 1.4356 1.2301 1.0938 1.0939 1.4697 1.0432 1.1024 1.2368 1.2679 1.0566 2.3498 1.4453 2.3877 2.4472 6.7739 5.7839 5.0857 5.6896 8.7080 1.0372 1.0376 1.0371 1.0372 1.0998 1.1003 1.1005 1.1006 1.1014 1.1017 1.1026 1.1023 1.0872 1.0890 1.0931 1.0980 1.0932 1.0769 0.0014 0.0018 0.0053 0.0054 0.0027 0.0038 0.0089 0.0164 0.0520 0.0329 0.0239 0.0484 0.1315 0.1302 0.1009 0.1242 0.1644 0.2491 0.3364 0.3081 0.4196 0.3887 0.5286 0.1781 0.8262 0.8633 0.8869 0.6569 0.7940 1.0524 1.0816 0.8592 1.4876 0.6184 1.3481 0.6974 2.6058 1.8591 0.5089 0.6091 1.7468 0.7699 1.7519 0.7869 2.2087 0.9818 1.0679 0.9942 1.0331 1.0901 1.0630 1.3512 1.1980 1.8741 2.3610 1.2978 2.6623 0.9150 1.2626 2.3031 7.3559 3.2933 1.9577 4.2212 3.9457 2.1637 1.4785 1.4587 1.6774 1.4530 1.3659 1.3719 1.8514 1.3174 1.3947 1.5660 1.6220 1.3565 3.0496 1.8827 3.2101 3.4704 9.9779 8.7851 7.7635 8.9768 14.4166 5.5507 5.5949 5.6107 5.6148 6.0752 6.1332 6.1740 6.1791 6.2630 6.2946 6.3187 6.3221 6.3906 6.4272 6.4926 6.5736 6.6015 7.8409 0.0901 0.9013 2.0925 3.2441 2.8485 1.2035 1.2946 1.3627 3.6623 2.0375 0.2845 0.1078 0.3607 1.2186 17.1215 2.9270 0.4304 1.6568 6.4517 6.0403 5.2126 14.7105 12.3030 108.5112 8.5290 15.3649 1.7057 0.3343 2.0140 9.7107 2.8618 5.8963 1.1860 49.2376 11.5658 72.0096 13.7057 2.2273 29.5137 0.4907 22.0552 2.1602 7.5830 0.0604 22.4547 1.6540 6.0942 6.9974 3.8174 21.5963 0.0650 18.8463 7.2361 21.3484 110.9096 57.4990 198.9497 0.9313 19.4657 4.6638 27.1447 76.7418 20.8872 21.6733 318.8801 115.5309 44.9532 2.8366 0.6265 1.9193 18.8736 69.6145 4.6098 11.9970 36.9418 36.6883 186.3055 10.9349 259.7884 40.8034 11.0634 901.5382 910.7361 6.5080 513.9238 8.0198 12.9573 32.8772 25.9843 15.4681 10.2766 18.7360 15.0153 11.1134 13.1202 28.2550 24.5106 27.0166 26.5208 6.1951 2.2423 26.3517 22.0297 3.9071 98.8553 -0.00 0.00 -0.10 -0.01 0.00 -0.08 -0.02 -0.01 0.08 -0.01 0.00 -0.12 0.00 -0.00 -0.02 0.04 0.04 0.02 -0.00 0.00 -0.08 -0.03 -0.05 0.02 0.05 0.03 0.08 0.08 0.09 -0.02 -0.03 -0.06 0.09 0.01 -0.01 0.12 -0.01 -0.00 -0.13 -0.02 -0.01 0.13 -0.01 -0.00 -0.07 -0.01 -0.00 -0.04 -0.01 -0.01 0.05 -0.03 -0.02 0.27 -0.00 0.00 -0.17 -0.07 -0.08 -0.01 0.08 0.07 0.11 0.08 0.08 -0.05 0.09 0.10 -0.06 0.10 0.13 0.01 -0.05 -0.09 0.11 0.02 -0.02 0.17 -0.02 -0.04 -0.12 -0.00 0.03 -0.13 -0.01 -0.00 -0.16 -0.02 -0.01 0.09 -0.00 0.01 -0.13 -0.06 -0.11 0.32 -0.03 -0.02 0.27 -0.00 0.06 0.33 -0.01 -0.00 -0.04 -0.12 -0.09 -0.29 0.12 0.10 -0.27 -0.00 -0.01 -0.07 0.00 -0.00 -0.10 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 0.09 -0.07 -0.04 -0.00 -0.01 -0.03 -0.15 0.10 0.03 0.06 -0.05 -0.02 0.21 -0.18 -0.07 -0.18 0.12 0.05 -0.07 0.04 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.01 0.01 0.07 0.00 0.00 -0.04 0.00 0.01 0.08 -0.02 0.02 0.02 0.02 0.01 0.14 -0.24 0.16 0.05 0.14 -0.11 -0.04 0.19 -0.31 -0.14 0.36 -0.17 -0.05 0.20 -0.15 -0.06 -0.28 0.20 0.08 -0.09 0.06 0.03 -0.03 0.00 0.01 0.04 0.01 0.01 0.01 -0.01 -0.04 -0.00 0.02 0.13 0.01 -0.01 -0.07 -0.06 0.05 -0.01 -0.02 0.03 0.07 0.02 -0.01 -0.02 0.02 0.01 0.14 0.03 0.05 0.18 0.01 -0.04 0.17 -0.03 0.09 -0.05 -0.04 0.09 -0.14 -0.01 0.02 -0.07 -0.10 0.03 -0.04 0.01 0.04 0.01 0.07 0.00 0.00 -0.03 0.08 0.03 0.05 0.00 0.01 0.17 -0.08 -0.02 0.05 0.04 0.00 0.15 -0.08 -0.01 0.21 -0.12 -0.02 -0.07 0.06 0.14 -0.02 -0.04 0.00 -0.11 -0.02 0.03 -0.05 0.05 -0.08 -0.08 -0.06 0.05 0.02 -0.07 0.01 -0.17 -0.04 0.10 0.01 0.03 0.02 0.22 -0.11 -0.03 0.07 0.14 -0.02 -0.04 0.02 0.03 0.12 -0.02 -0.01 0.17 -0.11 -0.02 0.29 -0.18 -0.04 -0.12 0.10 0.18 -0.02 -0.00 0.19 -0.09 0.08 0.14 -0.09 -0.10 0.11 -0.06 0.10 -0.09 -0.02 -0.02 -0.03 0.00 -0.12 0.09 0.11 -0.11 -0.03 -0.18 -0.08 0.05 -0.14 0.04 0.17 -0.25 -0.09 0.16 0.01 -0.03 -0.06 0.02 -0.03 -0.16 0.00 -0.01 -0.09 0.04 -0.02 -0.06 0.01 -0.02 0.01 -0.05 0.02 0.02 0.01 -0.03 0.02 0.04 -0.03 -0.01 -0.09 0.05 0.02 -0.06 0.03 0.02 -0.00 -0.00 -0.00 -0.07 0.04 0.01 0.01 -0.02 0.18 0.00 0.01 0.00 0.04 0.00 0.03 0.02 -0.02 -0.10 0.02 0.01 0.08 -0.02 0.03 0.01 0.06 0.01 0.05 0.08 -0.06 -0.02 -0.13 0.08 0.03 -0.04 0.14 -0.01 -0.16 0.02 0.06 0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.10 0.07 0.02 -0.05 0.05 0.23 0.07 -0.10 0.23 0.01 -0.02 0.20 0.02 0.03 0.16 0.01 -0.03 -0.11 -0.12 0.09 -0.06 -0.02 0.04 0.14 0.06 -0.04 -0.05 0.05 0.01 0.44 -0.26 -0.08 -0.18 0.42 0.10 -0.14 0.01 -0.01 -0.02 0.01 -0.01 -0.06 -0.00 -0.01 -0.00 0.02 -0.01 -0.05 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.04 0.02 0.01 -0.02 0.02 0.00 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.01 -0.01 0.05 0.00 0.00 0.01 0.02 0.00 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.01 -0.01 0.01 0.05 0.03 0.00 0.03 0.03 -0.03 -0.01 -0.05 0.04 0.02 -0.02 0.06 -0.01 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.03 0.02 -0.01 0.01 0.06 0.02 -0.03 0.06 0.01 -0.01 0.05 0.01 0.01 -0.00 0.01 -0.01 -0.05 -0.01 -0.04 0.09 -0.01 0.02 0.03 -0.03 0.05 0.09 0.05 0.04 -0.46 0.47 0.16 0.37 -0.42 -0.20 0.32 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 -0.00 0.03 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 -0.01 -0.00 -0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 -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 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.34 0.36 -0.34 -0.02 -0.03 0.50 0.37 -0.32 -0.34 0.00 0.01 -0.12 0.07 0.01 0.01 -0.07 -0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.04 0.01 -0.03 -0.02 0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 0.02 -0.00 -0.00 0.01 0.01 0.00 -0.04 0.05 0.02 0.05 -0.03 -0.01 -0.03 0.04 0.01 -0.02 0.03 0.01 0.04 -0.01 -0.01 0.05 0.03 -0.03 -0.03 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.00 0.01 -0.00 -0.05 0.02 -0.00 0.04 -0.00 0.00 -0.07 0.08 0.03 0.09 -0.06 -0.03 0.06 0.57 -0.13 -0.52 -0.07 0.25 0.32 -0.32 -0.07 -0.04 0.05 0.01 0.07 -0.04 -0.02 0.07 0.03 -0.04 0.05 0.07 -0.04 0.08 -0.00 -0.04 -0.00 0.02 -0.01 -0.02 -0.03 0.01 -0.07 0.02 -0.01 -0.04 0.04 -0.00 -0.07 0.01 -0.01 0.04 0.02 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.01 0.06 0.00 0.05 0.08 0.01 0.09 0.05 -0.00 0.00 0.07 -0.00 0.02 -0.06 -0.01 0.00 -0.05 -0.01 -0.02 -0.02 -0.01 -0.00 -0.05 -0.01 -0.05 -0.01 0.01 -0.01 -0.03 -0.01 -0.06 -0.00 0.01 -0.09 0.02 0.02 -0.11 -0.07 -0.03 0.08 -0.01 0.00 -0.01 0.01 0.00 0.05 0.08 0.00 0.03 -0.02 0.01 0.14 -0.05 0.01 -0.08 -0.01 -0.00 0.01 -0.06 -0.01 -0.07 0.01 0.01 0.05 0.40 -0.14 -0.41 -0.12 0.20 0.28 -0.34 -0.07 -0.08 0.01 0.02 -0.14 0.06 0.04 -0.08 -0.11 -0.05 -0.16 -0.12 -0.05 -0.17 -0.01 0.01 0.02 -0.06 0.01 0.07 0.07 -0.00 0.18 -0.05 0.02 0.13 -0.11 -0.00 0.18 -0.04 0.02 -0.09 -0.06 0.00 -0.11 0.01 -0.01 -0.10 0.02 -0.01 -0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.14 -0.01 -0.02 0.14 0.02 -0.02 -0.14 0.06 0.03 -0.10 -0.00 -0.01 -0.07 -0.03 -0.06 -0.10 0.04 0.05 -0.00 0.12 0.12 -0.16 -0.06 -0.05 -0.00 -0.02 0.02 0.04 -0.03 -0.02 0.20 -0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.02 0.11 -0.00 0.00 -0.09 -0.02 0.01 -0.04 0.01 -0.00 -0.03 -0.06 -0.11 -0.13 0.07 0.10 0.03 0.13 0.22 -0.23 0.04 0.12 -0.18 0.24 0.11 -0.12 -0.11 -0.08 0.04 -0.05 0.04 0.12 -0.17 0.11 0.31 0.09 -0.18 0.33 -0.06 0.00 0.23 0.00 0.02 -0.23 -0.01 -0.01 -0.04 -0.00 0.04 -0.06 -0.02 0.02 -0.06 -0.05 -0.03 -0.07 0.01 0.01 -0.06 0.02 -0.04 -0.05 -0.00 0.03 -0.05 0.01 0.02 0.03 -0.02 -0.00 -0.01 -0.05 -0.01 0.01 -0.03 -0.02 -0.01 0.05 -0.01 0.01 0.03 0.00 0.01 0.02 0.01 0.03 0.12 -0.04 -0.01 -0.05 0.07 0.02 0.12 -0.09 -0.01 0.09 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.00 -0.03 -0.05 0.00 -0.00 -0.03 -0.00 -0.00 -0.04 -0.02 -0.00 -0.04 0.01 -0.01 -0.08 0.03 -0.01 -0.02 0.00 0.01 0.19 -0.09 -0.03 -0.10 0.10 0.03 0.13 0.01 -0.14 0.05 -0.12 0.14 0.25 -0.22 -0.04 0.14 -0.05 -0.03 -0.10 0.12 0.02 0.36 0.09 -0.28 -0.36 -0.13 -0.28 -0.03 0.02 0.36 -0.04 0.02 -0.02 -0.05 0.02 -0.05 -0.09 0.03 -0.01 -0.07 0.06 -0.02 -0.11 0.02 -0.01 -0.02 0.01 0.03 -0.03 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.05 0.01 -0.00 0.00 0.02 0.00 -0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.07 0.01 -0.01 0.04 -0.03 -0.01 -0.04 0.07 -0.02 -0.06 0.00 0.02 0.02 -0.03 0.01 0.00 -0.00 0.03 0.02 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 0.03 -0.01 -0.02 0.01 -0.00 -0.01 -0.11 0.03 -0.01 0.08 -0.04 -0.00 -0.05 0.01 0.05 0.00 0.10 -0.12 -0.11 0.16 0.01 -0.10 0.01 0.03 0.05 -0.06 0.02 0.42 0.19 -0.25 -0.41 -0.19 -0.25 0.00 0.01 0.54 0.01 -0.01 0.10 0.02 -0.01 -0.03 0.07 -0.01 -0.01 0.03 -0.02 -0.06 -0.00 -0.01 -0.01 0.02 0.00 -0.04 0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.04 -0.01 -0.00 -0.04 -0.00 -0.00 -0.05 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.02 0.00 0.04 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.08 -0.01 -0.00 0.08 -0.01 -0.00 0.00 -0.02 -0.01 0.29 -0.01 0.02 -0.15 0.00 0.01 -0.14 0.04 -0.03 -0.02 -0.02 0.03 0.01 0.04 0.03 -0.06 0.01 -0.02 0.02 0.09 -0.05 -0.02 0.03 -0.02 -0.01 -0.03 0.03 0.01 -0.18 -0.06 0.13 0.17 0.06 0.13 -0.00 -0.00 -0.18 -0.03 -0.02 0.40 -0.01 0.00 -0.01 0.20 0.03 -0.10 0.00 0.04 -0.39 -0.24 -0.01 -0.13 0.01 0.02 -0.36 0.18 -0.10 -0.12 -0.17 0.11 -0.12 -0.01 -0.02 0.23 -0.02 -0.02 0.32 -0.00 0.00 -0.17 0.00 0.01 -0.25 0.00 -0.01 -0.07 0.03 0.02 -0.05 -0.00 -0.01 0.01 -0.00 -0.04 -0.06 0.01 0.03 0.00 0.08 0.06 -0.10 -0.01 -0.03 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.07 -0.00 0.00 -0.09 -0.00 -0.00 -0.10 -0.01 -0.00 0.02 -0.03 0.01 0.10 -0.01 -0.01 0.14 -0.01 -0.07 -0.08 0.02 0.06 0.02 0.09 0.12 -0.16 0.04 0.05 -0.10 0.16 0.04 -0.07 -0.02 -0.07 0.01 -0.03 0.03 0.06 -0.17 -0.07 0.14 0.18 0.07 0.14 0.01 -0.02 -0.18 -0.02 -0.01 0.21 -0.01 -0.01 0.08 -0.16 -0.06 0.11 -0.04 0.01 0.22 0.07 0.06 0.13 -0.02 -0.03 0.32 -0.15 0.13 0.16 0.11 -0.15 0.15 0.00 0.01 -0.01 0.00 0.00 -0.04 -0.01 -0.02 0.36 0.02 0.02 -0.30 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.11 0.01 0.00 -0.10 0.00 -0.00 0.01 0.01 -0.00 -0.02 0.02 0.00 -0.16 0.00 -0.01 0.15 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.03 -0.02 0.03 -0.01 0.01 -0.00 -0.05 0.02 0.02 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.05 -0.04 0.01 0.02 0.02 0.01 -0.02 0.00 -0.07 0.01 0.00 -0.05 0.01 0.02 -0.21 0.24 0.09 -0.16 0.03 0.01 -0.40 -0.20 -0.08 -0.19 -0.01 -0.02 0.38 -0.17 0.14 0.16 0.17 -0.16 0.16 -0.04 -0.04 0.00 -0.00 -0.01 -0.01 0.02 0.04 0.02 0.01 0.05 0.00 -0.13 0.06 -0.01 -0.11 0.04 -0.01 -0.04 0.02 -0.01 -0.09 -0.04 -0.01 -0.11 0.03 0.03 0.05 -0.10 -0.05 0.03 -0.15 -0.00 -0.01 -0.09 0.02 0.20 0.13 0.02 0.03 0.02 0.01 0.00 0.03 0.00 0.01 0.04 0.01 0.01 0.02 -0.00 0.08 -0.02 -0.00 -0.04 0.02 0.00 -0.10 -0.09 -0.03 -0.10 0.07 0.05 0.04 -0.08 -0.24 0.08 -0.13 0.12 0.19 -0.23 -0.07 0.14 -0.26 -0.03 0.06 -0.15 0.03 0.26 0.31 0.00 0.21 0.24 0.01 0.37 -0.04 0.08 0.01 0.01 -0.01 0.04 -0.04 -0.02 0.13 -0.01 -0.00 0.07 -0.08 -0.02 0.12 -0.01 -0.00 -0.05 -0.02 0.00 -0.06 0.03 -0.00 -0.06 0.03 0.00 -0.06 0.04 0.01 -0.04 0.02 0.01 -0.00 -0.04 -0.01 0.00 -0.05 0.00 -0.08 0.07 0.02 -0.06 0.07 0.02 -0.07 0.05 0.02 -0.05 0.07 0.01 -0.05 0.06 0.01 0.07 -0.01 -0.03 0.06 -0.02 -0.03 0.05 -0.01 -0.02 -0.18 0.00 -0.01 0.00 -0.04 -0.00 0.02 -0.03 0.00 -0.02 -0.03 -0.00 -0.00 -0.02 0.00 0.08 -0.11 -0.00 0.24 0.03 0.01 -0.06 0.09 0.02 -0.06 0.06 0.01 0.06 -0.01 -0.18 0.11 -0.02 0.07 0.18 -0.07 -0.02 0.15 -0.09 -0.05 0.13 -0.07 -0.05 -0.18 -0.09 -0.02 -0.21 -0.06 -0.03 -0.27 0.10 -0.02 0.00 -0.02 0.00 -0.05 0.03 -0.01 0.14 -0.09 0.00 0.05 -0.21 -0.00 0.15 -0.09 0.00 0.26 0.24 0.02 0.34 -0.06 0.01 0.34 -0.06 0.01 -0.00 0.03 0.01 -0.05 0.02 -0.00 -0.07 0.04 -0.00 -0.08 0.00 -0.01 0.06 -0.04 -0.03 0.08 -0.07 -0.03 0.00 0.03 -0.01 0.08 -0.10 -0.03 0.07 -0.06 -0.02 -0.06 -0.02 0.03 -0.05 0.00 0.03 -0.08 0.03 0.04 0.10 0.07 0.00 -0.07 0.02 -0.00 -0.07 0.02 -0.00 -0.06 0.02 -0.00 -0.10 0.03 -0.00 0.10 -0.13 -0.00 0.14 0.09 0.01 0.12 -0.15 -0.05 0.10 -0.06 -0.01 -0.05 -0.01 0.18 -0.11 -0.02 -0.03 -0.17 0.01 0.00 -0.13 0.06 0.05 -0.19 0.13 0.09 0.10 0.15 0.01 0.13 0.14 0.02 0.19 -0.02 -0.00 -0.11 0.02 -0.00 -0.07 0.04 -0.00 0.23 -0.10 0.01 0.04 -0.34 -0.02 0.24 -0.09 0.01 0.16 0.30 0.03 0.24 0.01 0.02 0.25 0.00 0.01 0.03 0.16 -0.04 0.03 0.13 0.07 0.07 -0.07 -0.01 0.00 -0.04 -0.01 0.02 0.05 -0.07 0.02 0.03 -0.06 0.01 0.12 -0.10 -0.03 -0.07 -0.02 0.03 0.02 -0.01 -0.11 -0.14 0.05 -0.05 -0.07 0.05 -0.04 -0.04 0.07 -0.04 0.13 0.03 0.06 -0.07 -0.01 0.02 -0.06 -0.01 0.02 -0.01 0.01 0.05 -0.08 0.00 -0.12 0.07 0.00 0.07 -0.06 0.00 -0.08 -0.14 -0.08 0.09 0.06 0.03 -0.10 -0.16 0.17 -0.11 -0.17 0.20 -0.23 -0.26 -0.08 -0.08 -0.09 0.07 -0.04 -0.03 0.13 -0.06 0.23 0.05 -0.02 -0.00 0.06 -0.06 0.15 0.12 0.05 -0.10 0.01 -0.03 0.17 0.04 -0.27 0.03 -0.01 -0.06 0.29 0.02 -0.26 0.03 -0.00 0.08 0.00 0.01 0.10 -0.08 0.01 0.11 -0.09 0.00 -0.01 0.07 0.35 0.03 0.07 -0.27 0.03 -0.03 -0.00 0.00 -0.02 0.05 -0.01 -0.00 -0.02 -0.01 -0.04 -0.04 -0.02 0.04 0.20 0.00 -0.04 -0.02 -0.00 -0.04 0.00 -0.00 0.04 -0.07 -0.03 -0.03 0.02 -0.05 -0.02 0.02 0.01 0.05 -0.10 0.03 -0.03 0.01 0.01 -0.03 0.02 0.01 -0.00 -0.03 0.03 -0.03 -0.01 -0.05 0.03 -0.01 0.03 -0.03 -0.01 -0.01 -0.07 -0.04 0.02 -0.03 0.01 -0.00 0.05 -0.07 -0.01 0.06 -0.15 0.01 0.10 -0.03 -0.04 -0.03 0.02 -0.08 0.00 0.03 -0.01 -0.26 -0.12 0.05 0.42 -0.14 0.05 0.01 -0.45 0.03 -0.04 -0.05 -0.01 0.10 -0.27 -0.10 0.03 -0.02 -0.02 0.14 -0.02 -0.14 0.00 -0.02 0.04 0.00 -0.03 0.06 -0.06 -0.02 0.03 -0.02 -0.02 0.07 -0.04 0.15 0.01 -0.05 -0.07 -0.05 0.03 -0.01 -0.01 -0.00 0.01 0.07 0.01 -0.11 0.06 0.11 -0.05 0.08 -0.04 -0.06 -0.10 0.05 -0.05 0.02 0.17 0.02 -0.08 -0.12 0.10 -0.01 -0.03 0.02 0.11 -0.01 0.04 -0.01 -0.10 -0.01 -0.05 0.04 0.00 -0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.04 0.05 -0.00 0.04 -0.03 -0.00 -0.04 0.03 -0.00 -0.24 0.09 -0.05 -0.02 0.27 0.07 -0.08 -0.15 0.23 -0.07 -0.16 0.33 -0.24 -0.30 -0.10 -0.03 -0.09 0.05 0.21 -0.09 0.10 -0.07 -0.17 0.02 0.01 -0.18 0.02 -0.10 -0.01 -0.04 -0.04 0.07 -0.01 0.01 -0.04 -0.20 0.12 -0.01 0.01 0.00 -0.15 -0.01 0.12 -0.01 0.00 -0.04 -0.01 -0.01 -0.06 0.04 -0.00 -0.06 0.05 -0.00 -0.14 -0.12 0.03 -0.08 -0.12 -0.03 -0.01 -0.02 0.00 0.11 0.01 0.01 -0.11 0.10 -0.02 0.02 0.09 -0.00 -0.13 0.05 -0.00 0.11 -0.08 -0.09 0.18 -0.02 -0.03 -0.01 -0.04 0.08 -0.02 0.02 -0.01 -0.04 0.13 0.05 -0.10 0.10 -0.01 0.02 0.02 0.00 0.12 0.02 0.01 -0.01 -0.04 -0.00 0.10 0.04 0.01 0.06 -0.00 0.00 -0.06 -0.04 -0.01 0.28 -0.22 -0.14 0.34 -0.14 -0.08 -0.02 -0.09 0.13 0.02 -0.07 0.21 -0.10 -0.14 -0.03 -0.05 -0.02 0.02 -0.12 0.20 0.12 -0.11 0.08 -0.01 -0.10 0.11 -0.01 -0.10 0.09 -0.03 0.12 0.09 0.01 -0.03 -0.17 0.03 0.11 0.01 0.01 0.04 -0.07 -0.00 0.11 0.01 0.00 -0.08 -0.24 -0.02 -0.17 0.04 -0.01 -0.17 0.05 -0.00 -0.08 -0.02 -0.01 -0.04 -0.02 -0.01 0.00 -0.01 0.00 0.04 0.01 -0.00 0.02 -0.04 -0.01 0.23 -0.18 -0.05 -0.08 0.02 -0.00 -0.11 0.08 0.02 -0.05 0.06 0.02 0.00 0.02 0.03 0.12 -0.09 -0.05 -0.04 0.06 0.01 -0.02 0.07 -0.00 0.01 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.01 0.00 0.04 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.31 0.27 0.10 -0.32 0.24 0.08 0.04 0.14 0.34 -0.19 0.04 -0.17 -0.16 0.12 0.03 0.20 -0.16 -0.08 -0.19 0.18 0.06 0.00 0.14 -0.01 -0.00 0.13 0.00 0.05 0.00 0.01 0.05 0.02 0.01 -0.03 -0.04 0.19 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.07 -0.00 -0.03 0.00 -0.00 -0.03 0.00 0.00 0.11 0.08 -0.04 -0.02 -0.03 0.04 -0.12 -0.01 -0.01 0.11 -0.04 0.01 0.07 0.05 0.02 -0.04 -0.06 -0.07 0.10 0.12 0.05 0.02 0.02 0.07 -0.06 -0.06 0.01 -0.06 -0.02 -0.14 0.03 -0.01 0.10 -0.06 -0.09 0.03 -0.06 0.08 -0.00 -0.12 0.06 -0.01 0.15 0.02 0.01 -0.02 -0.10 -0.01 0.03 0.10 0.01 0.03 -0.07 -0.00 -0.06 -0.04 -0.01 -0.07 -0.01 0.04 -0.04 0.02 0.06 -0.06 0.00 -0.16 -0.07 -0.00 -0.21 -0.02 0.04 -0.08 0.05 0.04 0.07 -0.07 -0.08 -0.03 -0.07 -0.07 -0.01 -0.10 -0.01 -0.02 -0.20 0.22 -0.03 0.06 0.25 0.02 -0.11 0.08 -0.32 0.18 -0.03 0.01 -0.04 -0.30 -0.01 0.20 -0.02 0.01 -0.08 -0.30 -0.03 -0.19 0.05 -0.01 -0.19 0.07 -0.00 0.02 -0.01 -0.00 0.02 0.01 -0.05 -0.01 0.00 0.02 -0.00 -0.01 -0.03 0.00 0.02 -0.01 -0.01 0.01 -0.03 0.02 0.01 0.04 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.03 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.03 -0.05 0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 -0.07 -0.01 -0.03 -0.00 -0.02 -0.04 0.02 -0.02 -0.01 0.01 0.02 -0.06 -0.06 0.98 0.01 -0.00 0.00 -0.00 -0.02 0.00 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.03 -0.09 -0.04 -0.02 -0.09 0.02 0.10 -0.15 -0.01 -0.16 -0.10 -0.01 -0.03 0.10 -0.00 -0.00 -0.04 -0.11 0.04 0.02 0.07 0.02 0.08 0.00 0.03 -0.04 0.04 -0.09 -0.05 -0.14 0.12 0.00 0.10 -0.04 0.04 0.10 -0.03 -0.01 0.00 0.16 0.02 0.01 -0.14 0.08 -0.00 -0.01 -0.07 -0.01 -0.01 -0.01 -0.00 0.12 0.15 0.01 -0.05 0.19 0.01 -0.01 0.02 -0.04 0.12 0.01 0.09 -0.09 -0.04 -0.07 -0.12 -0.05 -0.15 -0.15 -0.05 -0.16 0.18 -0.07 0.09 -0.12 0.10 0.05 -0.03 -0.15 -0.01 -0.08 -0.04 -0.03 -0.13 0.08 -0.03 -0.05 -0.24 -0.02 0.01 -0.08 -0.28 0.07 0.14 0.01 0.15 0.24 0.02 0.06 0.13 0.01 -0.04 0.30 0.01 -0.00 0.15 0.01 -0.00 0.15 0.01 -0.02 -0.08 -0.05 0.06 -0.01 0.03 -0.01 0.21 0.01 0.04 0.12 0.02 -0.08 0.09 -0.01 -0.02 -0.02 -0.10 -0.01 -0.04 0.06 0.02 0.10 -0.04 0.06 -0.05 0.07 -0.10 -0.06 -0.14 0.14 0.02 0.09 -0.01 0.09 0.11 0.01 -0.07 0.01 -0.06 -0.00 0.00 -0.03 -0.13 -0.00 0.07 0.15 0.01 -0.10 -0.05 -0.01 -0.07 -0.03 -0.01 0.08 -0.20 -0.01 0.02 0.04 -0.07 0.18 -0.03 0.10 -0.10 -0.06 -0.06 -0.12 -0.07 -0.12 -0.17 -0.07 -0.18 0.21 -0.12 0.09 -0.10 0.16 0.06 0.02 -0.14 -0.01 -0.02 -0.04 -0.02 -0.01 -0.05 -0.02 -0.08 0.03 -0.02 0.20 -0.08 -0.29 -0.11 -0.03 -0.01 -0.06 0.04 -0.00 -0.12 -0.04 -0.01 0.10 -0.05 0.00 0.17 -0.26 -0.00 0.16 -0.26 -0.01 0.04 0.01 0.02 0.04 -0.00 -0.00 -0.03 0.05 0.01 -0.07 -0.14 -0.02 -0.04 0.04 0.03 0.03 0.01 0.04 0.03 0.03 -0.02 -0.05 -0.04 0.04 0.02 -0.01 -0.07 0.05 0.04 0.08 -0.03 -0.07 -0.07 -0.08 -0.00 -0.04 -0.02 0.03 -0.00 0.01 0.19 -0.00 -0.06 -0.14 0.01 0.04 -0.06 -0.00 -0.16 0.06 -0.01 0.19 0.25 0.02 0.03 -0.24 -0.01 -0.02 -0.05 0.03 0.03 -0.06 -0.10 0.05 0.05 0.08 0.03 0.04 0.04 0.05 0.06 0.09 0.05 -0.08 -0.11 -0.10 0.01 0.03 -0.04 -0.00 0.01 -0.03 -0.04 0.01 -0.08 0.09 0.01 -0.16 0.05 -0.01 0.01 0.02 -0.02 0.27 0.26 0.04 0.15 0.12 0.03 0.30 0.29 0.03 0.04 -0.19 -0.02 0.07 -0.28 -0.02 0.05 -0.24 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.14 0.01 0.01 -0.14 0.00 -0.01 -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 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.29 -0.01 -0.01 0.30 -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 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -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 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.09 -0.27 -0.29 0.10 -0.01 -0.01 0.24 0.24 0.26 0.16 0.01 0.03 -0.24 0.14 -0.35 -0.15 -0.12 0.38 -0.13 -0.13 -0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.00 0.13 -0.15 -0.07 -0.03 -0.04 -0.02 -0.12 -0.02 0.00 0.12 0.02 -0.07 -0.09 0.04 0.13 -0.04 -0.04 -0.08 -0.03 0.16 0.09 0.20 -0.05 0.02 -0.02 0.08 -0.00 0.03 0.05 0.01 0.01 -0.05 -0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 0.08 0.10 0.01 0.02 -0.11 -0.00 0.02 0.11 -0.03 -0.24 0.18 0.18 -0.05 -0.06 -0.12 -0.02 -0.05 -0.04 -0.01 -0.07 -0.08 -0.30 0.29 0.20 0.28 -0.11 -0.11 0.03 0.23 -0.02 0.03 0.24 0.00 0.16 -0.10 -0.00 0.00 0.00 0.00 -0.06 -0.02 0.04 0.11 0.11 0.01 0.08 0.08 0.01 0.10 0.11 0.01 0.02 -0.11 -0.00 0.02 -0.10 -0.00 0.03 -0.11 -0.00 -0.03 0.20 0.00 0.01 0.19 0.01 -0.04 -0.11 -0.01 0.01 -0.11 -0.00 -0.13 -0.04 -0.03 -0.06 -0.01 0.03 -0.06 -0.12 -0.03 -0.05 0.09 -0.12 0.06 -0.08 0.10 -0.03 -0.02 -0.00 0.09 0.00 -0.03 0.02 0.16 0.07 0.10 -0.18 0.00 -0.04 0.04 0.00 0.08 0.02 0.01 -0.04 -0.10 -0.01 0.04 0.07 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.00 0.05 0.07 -0.11 0.16 -0.21 0.04 -0.03 -0.04 -0.02 -0.01 -0.02 0.02 -0.02 -0.03 -0.01 0.16 -0.24 0.01 -0.01 0.18 0.00 0.13 -0.00 0.01 0.16 -0.08 0.02 0.28 -0.35 0.04 0.05 0.13 0.01 -0.14 0.29 0.02 0.13 0.03 0.01 -0.01 -0.14 -0.01 0.13 0.03 0.00 -0.03 -0.18 -0.01 -0.10 0.05 -0.01 -0.10 0.06 0.00 0.00 0.03 -0.21 -0.01 0.02 0.10 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.07 0.06 -0.05 -0.01 -0.01 0.41 -0.05 -0.07 -0.08 0.04 0.12 -0.06 0.01 0.01 0.01 -0.11 -0.06 -0.07 0.04 -0.01 -0.00 0.03 -0.04 0.05 -0.01 0.00 0.05 0.01 -0.00 0.04 -0.00 -0.01 -0.06 0.01 0.01 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.10 -0.05 -0.08 -0.00 0.19 -0.03 0.01 -0.04 0.10 0.02 -0.01 0.11 -0.09 -0.06 -0.08 -0.21 -0.06 -0.02 0.07 -0.03 0.17 0.20 -0.43 -0.12 -0.14 0.37 -0.15 0.06 -0.08 -0.19 0.01 0.02 -0.10 -0.00 0.05 -0.12 0.06 0.06 -0.02 0.00 -0.01 -0.04 -0.03 -0.05 -0.03 -0.00 -0.02 -0.03 0.01 -0.04 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.05 -0.00 0.00 -0.06 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.07 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.23 0.01 0.01 -0.22 -0.02 -0.01 0.28 -0.01 -0.01 0.16 0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 0.00 0.03 0.03 -0.07 -0.02 -0.02 0.06 -0.02 0.01 -0.02 -0.03 -0.02 -0.03 0.50 0.00 0.01 -0.17 -0.21 -0.25 0.08 -0.00 -0.00 0.17 0.21 0.24 0.13 -0.00 -0.02 0.16 -0.10 0.28 0.11 0.09 -0.29 0.09 -0.10 0.05 0.02 -0.17 0.04 -0.02 -0.01 -0.04 -0.00 0.01 0.07 0.00 0.10 0.06 0.09 0.04 0.11 -0.07 -0.06 -0.06 -0.04 0.03 -0.04 0.27 0.07 0.13 -0.20 -0.05 -0.01 -0.12 0.03 -0.02 0.08 -0.08 -0.07 -0.02 0.08 -0.19 0.00 0.03 -0.02 0.00 0.03 0.00 0.00 -0.13 0.03 -0.01 0.09 -0.02 0.00 0.05 0.05 0.01 0.03 -0.07 -0.00 0.01 -0.04 0.27 0.18 0.20 -0.14 -0.05 -0.04 -0.10 -0.02 -0.02 -0.03 -0.09 -0.08 -0.18 0.17 0.19 -0.06 -0.07 -0.08 0.11 0.09 -0.04 0.01 0.13 -0.14 0.03 0.23 -0.34 0.04 0.10 -0.03 -0.00 -0.21 0.07 0.05 0.06 0.06 0.01 0.06 0.07 0.00 0.05 0.05 0.00 0.03 -0.07 -0.00 0.04 -0.09 -0.00 0.04 -0.08 -0.01 -0.01 0.01 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.11 0.09 0.04 0.12 -0.09 -0.04 -0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.08 0.07 0.01 0.02 -0.02 -0.01 -0.10 0.08 0.04 0.02 -0.02 -0.01 0.01 -0.03 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.44 -0.35 -0.12 0.07 -0.04 -0.02 0.05 0.10 0.23 -0.16 -0.01 -0.16 -0.11 0.06 -0.02 0.30 -0.22 -0.09 0.41 -0.34 -0.12 -0.00 -0.03 0.01 0.01 -0.06 0.01 0.00 -0.02 0.01 -0.00 0.01 0.00 0.02 0.03 -0.03 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.09 -0.03 0.01 0.22 0.08 0.01 0.02 -0.00 0.01 -0.01 -0.16 0.00 -0.05 0.02 0.08 0.03 0.03 -0.02 -0.11 -0.06 -0.03 0.05 -0.07 0.13 0.06 0.09 -0.07 -0.05 -0.02 -0.10 0.01 -0.00 0.01 0.06 -0.01 -0.02 -0.05 0.03 -0.01 -0.05 0.05 -0.01 0.01 -0.00 -0.01 0.17 -0.07 -0.01 -0.11 0.07 0.00 -0.07 -0.07 -0.01 -0.03 0.08 0.00 -0.04 0.09 0.21 -0.13 0.28 0.00 -0.05 -0.04 -0.10 -0.03 -0.03 -0.06 -0.07 -0.06 -0.13 -0.22 0.30 0.04 -0.18 0.19 0.16 -0.02 0.21 -0.00 0.01 0.12 0.02 0.11 -0.12 0.03 -0.11 0.11 0.02 0.34 0.01 -0.05 -0.05 -0.08 -0.00 -0.09 -0.15 -0.01 -0.03 -0.06 -0.00 -0.04 -0.04 -0.00 -0.11 0.14 -0.00 -0.10 0.12 0.01 -0.03 -0.02 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.15 -0.13 -0.03 -0.04 0.05 0.01 -0.03 -0.02 0.02 -0.06 0.04 0.06 0.02 0.03 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.08 0.09 0.03 -0.05 0.07 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.04 0.04 0.41 -0.29 -0.13 -0.03 -0.03 -0.08 0.02 -0.00 0.01 -0.01 -0.01 -0.03 0.44 -0.34 -0.15 0.38 -0.28 -0.08 -0.00 0.13 -0.02 -0.02 0.19 -0.01 0.05 -0.02 -0.02 -0.02 0.01 0.00 0.07 -0.03 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 0.00 0.01 -0.02 0.01 0.00 -0.07 0.02 0.02 -0.27 0.01 0.00 -0.27 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.02 0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.16 -0.01 -0.01 0.16 -0.02 -0.03 0.53 0.00 0.01 -0.13 -0.00 -0.01 0.04 -0.00 0.00 0.05 0.02 -0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.02 0.03 -0.51 0.02 0.00 -0.13 0.13 0.18 -0.04 0.00 0.00 -0.07 -0.13 -0.18 -0.07 -0.00 0.00 -0.07 0.05 -0.21 -0.07 -0.05 0.23 -0.05 0.09 0.02 0.02 -0.05 -0.04 -0.01 -0.02 0.00 0.01 0.00 0.05 0.01 -0.06 -0.07 0.13 -0.00 -0.06 0.09 0.08 0.03 -0.03 -0.06 -0.13 0.12 0.07 0.06 0.09 -0.12 -0.08 -0.18 -0.12 -0.06 -0.21 0.20 0.23 0.00 0.01 0.05 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.03 0.03 -0.03 0.00 0.02 0.02 0.00 0.00 -0.01 -0.00 0.14 0.00 0.24 -0.10 -0.03 0.00 -0.12 -0.03 -0.28 -0.13 -0.05 -0.34 -0.02 0.01 -0.08 -0.18 -0.17 -0.14 0.21 0.23 0.25 -0.05 0.00 0.03 -0.01 -0.11 0.01 -0.14 0.20 0.02 0.02 -0.05 0.04 -0.12 0.00 0.06 0.01 0.02 0.00 0.03 0.04 0.00 0.02 0.02 0.00 0.01 0.04 0.00 0.04 -0.03 0.00 0.04 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.00 -0.00 0.02 0.01 0.01 -0.14 -0.00 -0.00 0.02 -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 -0.05 -0.05 0.95 0.00 -0.00 -0.00 0.07 0.10 -0.03 0.00 0.00 -0.08 -0.07 -0.10 -0.05 0.00 0.01 -0.08 0.03 -0.12 -0.04 -0.02 0.12 -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 -0.03 0.03 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.07 -0.06 -0.02 -0.08 0.06 0.03 0.01 -0.02 -0.01 0.04 -0.04 -0.02 -0.03 0.03 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 0.00 -0.42 0.34 0.13 0.48 -0.39 -0.14 0.03 0.06 0.10 -0.09 -0.01 -0.08 -0.05 0.05 0.00 -0.30 0.23 0.09 0.22 -0.17 -0.06 -0.00 -0.02 0.01 0.01 -0.05 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.07 -0.00 -0.06 0.23 0.01 0.07 -0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.00 0.00 -0.07 -0.00 0.06 -0.10 -0.00 0.01 -0.05 -0.01 -0.07 -0.15 -0.01 0.10 0.01 0.01 0.02 0.15 0.01 0.04 -0.03 -0.02 0.04 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.02 -0.01 0.01 0.00 -0.03 0.02 0.01 -0.03 0.02 0.01 0.02 0.05 -0.01 0.03 0.04 0.01 0.10 -0.14 0.01 -0.08 -0.22 -0.01 -0.18 0.01 0.02 -0.22 -0.01 -0.06 0.25 0.50 0.04 -0.23 -0.02 0.03 -0.02 -0.13 -0.01 -0.20 0.29 -0.02 -0.20 0.29 0.03 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.09 0.07 0.03 -0.06 0.06 0.01 0.02 -0.01 -0.01 0.06 -0.04 -0.01 0.05 -0.04 -0.01 -0.03 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.46 -0.37 -0.14 0.36 -0.28 -0.11 0.03 0.06 0.10 -0.08 -0.01 -0.07 -0.06 0.04 -0.00 -0.29 0.24 0.09 -0.30 0.24 0.09 0.01 0.06 -0.02 -0.01 0.10 0.00 0.04 -0.05 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.04 0.02 0.01 -0.02 -0.04 -0.00 0.04 0.02 -0.00 -0.00 0.06 0.00 0.03 -0.02 0.01 0.03 -0.02 -0.01 0.03 0.04 0.00 0.06 -0.01 0.00 -0.07 -0.10 -0.01 0.17 0.15 0.02 -0.04 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.04 0.00 0.03 -0.02 -0.01 0.02 -0.00 -0.02 0.00 0.01 -0.00 -0.00 0.02 0.02 -0.02 0.00 0.01 -0.05 0.00 -0.01 -0.10 -0.05 -0.01 -0.00 -0.09 -0.00 0.03 -0.06 -0.00 -0.08 -0.16 -0.01 0.01 0.14 0.01 -0.08 0.08 -0.00 -0.13 0.11 0.04 -0.08 0.09 0.02 -0.00 -0.01 0.01 0.01 0.00 0.04 -0.02 -0.02 -0.03 0.07 -0.04 -0.01 0.07 -0.07 -0.02 0.00 0.18 -0.02 0.02 0.15 0.02 0.11 -0.16 0.02 -0.10 -0.23 -0.02 0.04 0.01 0.00 0.31 0.18 0.06 -0.08 -0.20 -0.02 0.32 0.19 -0.01 -0.04 0.49 0.03 0.14 -0.02 0.04 0.14 -0.03 -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 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 0.01 0.04 -0.04 -0.01 0.00 0.01 -0.00 0.08 -0.06 -0.02 -0.08 0.07 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.25 -0.20 -0.07 -0.27 0.21 0.08 -0.00 -0.02 0.00 0.01 0.00 0.03 -0.01 -0.02 -0.03 -0.44 0.36 0.13 0.48 -0.39 -0.15 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 0.07 0.02 0.01 -0.12 0.18 0.00 -0.14 -0.14 -0.02 -0.03 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.04 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.02 0.03 0.04 -0.03 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.03 0.03 -0.01 -0.04 -0.03 -0.00 -0.01 0.00 0.00 -0.03 0.01 -0.00 0.32 -0.09 0.01 -0.05 0.06 -0.00 -0.07 0.01 -0.00 -0.01 0.06 0.05 -0.00 -0.01 0.03 0.02 -0.06 0.15 0.00 -0.01 0.20 -0.16 -0.12 -0.22 0.06 0.02 -0.05 -0.04 0.01 -0.04 -0.03 0.10 0.00 0.00 0.05 0.01 -0.00 0.01 0.01 0.34 -0.12 0.01 0.09 0.01 -0.02 0.26 0.10 0.05 -0.14 -0.29 -0.02 0.27 0.12 -0.01 -0.03 0.32 0.02 0.15 -0.12 0.03 0.16 -0.13 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.02 -0.03 -0.04 0.04 -0.00 -0.01 -0.01 0.00 0.02 -0.05 0.04 0.07 -0.11 -0.06 -0.10 0.07 0.02 -0.01 0.08 0.01 0.02 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.07 -0.04 -0.11 -0.01 0.10 -0.11 -0.03 0.16 -0.32 -0.04 0.02 -0.49 0.35 0.29 0.51 -0.05 -0.09 0.15 0.06 -0.02 0.11 0.02 -0.03 -0.01 -0.02 0.04 -0.01 0.00 -0.01 -0.02 0.06 -0.02 0.00 0.02 -0.01 0.02 0.05 0.02 0.01 -0.03 -0.06 -0.00 0.05 0.02 -0.00 -0.01 0.07 0.00 0.03 -0.02 0.01 0.03 -0.03 -0.01 0.08 0.06 0.00 -0.01 -0.08 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 0.02 -0.00 0.01 0.00 0.02 -0.03 0.02 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.11 -0.02 -0.03 0.04 0.02 0.00 -0.03 0.03 -0.00 0.00 -0.01 -0.00 0.02 0.09 0.01 0.04 -0.07 0.00 -0.07 -0.05 -0.00 -0.04 0.07 0.01 -0.02 0.06 0.01 0.02 0.02 0.05 -0.04 -0.01 -0.02 -0.03 0.01 -0.02 -0.00 -0.02 0.00 0.02 -0.04 0.03 -0.02 0.42 -0.04 0.10 0.24 0.08 0.26 -0.38 0.08 0.04 0.21 0.01 -0.07 -0.03 0.01 -0.20 -0.08 -0.05 0.12 0.23 0.01 -0.21 -0.10 0.01 -0.03 0.31 0.01 0.17 -0.18 0.03 0.18 -0.17 -0.04 0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 0.03 0.01 -0.00 0.00 0.01 -0.01 0.12 0.01 0.04 -0.05 0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.03 -0.02 -0.04 0.02 -0.02 -0.00 -0.14 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.03 -0.00 -0.02 0.02 0.00 0.05 0.00 0.01 0.09 0.08 -0.01 0.07 0.06 0.03 -0.01 -0.00 -0.04 0.01 0.00 -0.02 0.02 0.01 0.02 -0.05 -0.03 -0.01 -0.00 -0.06 0.13 -0.29 0.52 0.13 0.29 -0.41 0.18 0.02 -0.03 0.31 -0.02 -0.10 -0.01 -0.00 0.00 -0.01 0.08 0.03 0.02 -0.06 -0.12 -0.01 0.08 0.03 -0.01 0.02 -0.25 -0.02 -0.10 0.07 -0.03 -0.11 0.10 0.02 0.08 -0.00 0.00 -0.01 -0.03 0.00 0.04 -0.00 0.00 -0.06 0.04 -0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.04 -0.03 -0.05 0.01 -0.02 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.10 -0.01 0.05 0.00 0.01 0.00 -0.00 0.03 0.00 -0.02 0.02 -0.00 -0.00 -0.03 -0.00 -0.05 0.02 -0.01 0.10 -0.01 0.00 -0.08 0.03 0.02 -0.07 0.03 0.01 0.04 0.06 0.12 -0.09 -0.02 -0.07 -0.06 0.03 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.03 0.15 0.10 -0.11 -0.08 0.47 -0.03 0.20 -0.30 -0.11 -0.03 -0.19 -0.01 -0.03 -0.01 -0.00 0.12 0.02 0.04 -0.11 -0.21 -0.01 0.13 0.05 -0.01 0.05 -0.47 -0.02 -0.19 0.14 -0.05 -0.19 0.13 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -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 0.01 -0.12 0.01 0.01 -0.12 -0.00 0.00 0.01 -0.00 -0.01 0.07 -0.01 -0.00 0.11 -0.00 -0.01 0.11 -0.01 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.18 0.00 0.00 -0.01 0.22 0.37 -0.08 0.01 0.01 -0.25 -0.20 -0.35 -0.15 0.01 0.01 -0.26 0.05 -0.42 -0.14 -0.05 0.43 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 -0.12 -0.01 -0.01 0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.12 0.01 0.01 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 0.22 0.39 -0.08 0.01 0.01 -0.26 -0.21 -0.37 -0.15 -0.01 -0.03 0.26 -0.06 0.43 0.14 0.04 -0.43 0.10 0.02 -0.02 -0.00 0.02 0.03 0.00 -0.03 -0.02 -0.00 -0.00 0.02 0.00 -0.04 -0.07 -0.01 -0.08 0.05 0.01 0.01 -0.05 0.04 -0.04 -0.06 0.02 0.00 -0.01 -0.11 0.10 -0.03 -0.03 0.05 0.02 0.13 0.05 0.08 -0.03 0.02 0.05 -0.04 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.22 -0.15 -0.06 -0.28 -0.05 -0.20 0.16 0.16 0.45 -0.29 -0.05 -0.11 -0.27 0.07 -0.13 0.03 -0.10 0.20 0.03 0.11 -0.17 -0.11 0.08 0.06 0.04 -0.16 0.03 -0.12 0.19 0.08 0.01 0.04 0.01 0.00 0.05 -0.02 -0.08 -0.02 -0.02 0.09 0.17 0.02 -0.07 0.00 0.02 0.01 -0.06 -0.00 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.03 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.05 -0.01 -0.00 0.08 -0.08 -0.03 0.01 -0.02 0.02 -0.04 -0.06 0.02 -0.05 0.02 -0.06 -0.08 0.10 0.03 0.04 0.01 0.10 0.05 0.07 -0.03 -0.02 0.01 -0.02 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 0.02 -0.01 0.00 -0.15 -0.21 -0.09 -0.04 -0.24 -0.22 -0.16 -0.28 -0.38 0.39 0.08 0.39 0.20 -0.21 -0.06 -0.04 -0.05 0.17 0.04 0.09 -0.17 -0.03 0.11 0.01 0.03 0.01 0.03 0.02 -0.03 0.04 -0.00 -0.02 -0.00 -0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.00 -0.03 0.01 -0.01 -0.03 0.01 0.01 0.04 -0.09 0.00 0.08 0.11 0.01 -0.13 -0.06 -0.01 -0.03 0.06 0.00 -0.06 -0.05 0.04 0.04 -0.02 0.02 0.04 -0.11 -0.03 0.04 0.06 -0.05 0.02 0.05 -0.01 -0.04 0.02 -0.01 0.00 0.01 -0.02 -0.05 -0.08 0.03 -0.03 0.08 0.03 -0.07 -0.07 -0.01 -0.00 0.03 0.00 -0.07 0.01 -0.00 0.03 -0.01 0.00 0.14 -0.00 0.00 0.05 -0.01 0.00 0.17 0.22 0.08 0.17 0.13 0.07 -0.06 -0.09 -0.15 0.10 0.02 0.07 0.06 -0.07 -0.02 0.02 0.05 -0.05 -0.02 -0.11 0.19 0.02 -0.02 -0.02 -0.11 0.18 -0.06 -0.10 0.15 -0.08 0.06 0.11 0.01 0.10 0.10 -0.01 -0.20 -0.01 -0.07 0.29 0.50 0.05 -0.20 0.00 0.06 0.03 -0.22 -0.01 -0.08 0.04 -0.03 -0.08 0.05 0.02 -0.03 -0.14 -0.01 0.05 0.11 0.01 -0.09 -0.04 -0.01 -0.02 0.01 -0.00 0.14 0.18 -0.08 -0.02 0.02 -0.08 0.01 0.09 0.05 -0.04 -0.08 0.09 -0.03 -0.08 0.11 -0.00 -0.04 0.05 -0.03 -0.02 -0.05 0.05 0.08 -0.04 -0.06 -0.08 -0.03 -0.06 -0.05 -0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 0.08 0.01 0.00 0.01 0.01 0.00 -0.25 -0.31 -0.09 -0.07 -0.11 0.10 0.02 0.10 -0.03 0.01 0.01 -0.13 0.14 0.13 0.23 0.01 0.05 -0.10 0.01 0.12 -0.29 -0.01 0.22 -0.02 0.12 0.04 0.09 0.21 -0.35 0.09 0.06 0.12 0.01 0.14 0.05 -0.03 -0.07 0.02 -0.04 0.15 0.25 0.02 -0.08 0.02 0.03 0.00 -0.03 -0.00 -0.02 0.02 -0.01 -0.02 0.02 0.00 0.02 0.07 -0.00 0.02 -0.06 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.07 -0.05 -0.06 0.00 0.02 -0.04 -0.01 -0.06 0.03 -0.04 -0.08 0.05 0.04 0.02 0.07 -0.02 -0.03 0.04 0.04 0.06 -0.01 -0.02 -0.01 -0.03 0.02 0.04 -0.02 0.01 0.00 0.00 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.17 -0.19 -0.03 0.31 0.28 0.29 -0.01 0.05 -0.07 0.01 0.00 -0.10 0.09 0.07 0.15 0.30 0.48 -0.28 -0.07 0.03 -0.33 -0.06 0.01 0.03 0.00 -0.07 -0.00 -0.08 0.14 0.03 -0.01 -0.08 -0.00 0.03 -0.06 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.06 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.07 0.19 0.00 0.16 -0.19 0.00 -0.11 -0.07 -0.01 -0.04 0.05 0.00 0.05 0.02 0.01 -0.00 0.00 0.02 -0.09 0.09 -0.01 0.01 0.03 -0.00 -0.02 -0.02 -0.01 0.01 0.00 -0.01 -0.02 -0.03 -0.00 0.01 0.01 0.00 0.05 -0.04 0.00 -0.05 -0.06 -0.01 -0.09 0.08 -0.00 0.02 0.04 0.00 0.06 0.01 0.00 0.05 0.01 0.00 0.06 -0.03 0.00 0.07 0.04 0.01 -0.11 -0.11 -0.08 0.01 0.01 0.02 -0.02 -0.01 0.01 -0.05 -0.00 -0.04 -0.12 -0.18 0.10 0.02 -0.00 0.06 0.02 -0.17 0.01 0.02 -0.17 0.00 0.06 -0.06 -0.00 0.04 -0.11 -0.00 0.54 -0.46 0.04 -0.01 0.04 -0.02 0.09 0.14 0.01 -0.01 0.03 0.03 0.04 -0.28 -0.02 -0.07 -0.01 -0.05 -0.08 -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 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.00 0.02 0.04 -0.03 0.02 -0.00 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 -0.19 -0.18 -0.15 -0.23 -0.22 -0.18 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.26 0.43 -0.28 0.12 -0.08 0.64 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 -0.01 -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 0.01 0.02 0.00 -0.01 -0.03 -0.00 0.06 -0.02 0.00 -0.05 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.10 -0.01 0.00 -0.11 -0.01 -0.00 0.07 0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.00 0.01 0.04 0.00 -0.04 -0.03 -0.03 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.04 -0.01 -0.01 -0.00 -0.05 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.18 0.91 0.06 0.06 -0.09 0.01 0.13 0.05 0.03 -0.01 0.01 0.00 0.13 0.06 -0.01 0.00 0.03 0.00 -0.09 0.10 -0.01 -0.09 0.10 0.01 -0.01 -0.03 0.00 0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.04 0.01 0.08 0.13 0.07 0.26 -0.00 0.05 -0.01 -0.03 0.01 -0.12 0.04 0.03 0.04 -0.05 -0.02 -0.11 0.01 0.01 0.01 -0.06 -0.06 -0.05 -0.01 -0.02 0.00 0.00 0.01 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 -0.00 -0.00 -0.00 -0.42 -0.36 -0.43 -0.06 -0.08 -0.03 -0.06 -0.06 -0.14 -0.10 -0.03 -0.15 -0.14 -0.10 -0.21 0.05 0.08 -0.04 -0.13 -0.02 -0.40 0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 -0.07 0.00 -0.03 -0.14 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.03 -0.03 0.00 -0.05 0.06 0.00 -0.27 -0.08 -0.02 0.28 -0.22 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.29 -0.15 0.01 -0.24 -0.12 -0.02 -0.03 0.36 0.02 -0.01 0.20 0.01 -0.06 0.04 -0.00 0.04 0.03 0.00 -0.02 -0.01 -0.01 0.05 0.06 0.03 0.00 -0.01 0.02 0.00 0.00 0.02 0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 0.07 -0.01 0.01 0.07 0.01 -0.01 -0.00 -0.00 -0.10 -0.26 -0.02 0.12 -0.06 0.01 0.21 -0.03 0.11 -0.14 -0.23 -0.02 0.22 -0.01 -0.09 0.01 -0.07 -0.01 -0.19 0.14 -0.05 -0.19 0.14 0.04 0.01 -0.08 0.00 0.00 0.03 0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.10 -0.16 -0.00 -0.11 -0.14 0.04 0.02 0.32 -0.02 -0.01 0.00 -0.01 0.04 0.07 -0.06 0.04 0.05 -0.01 0.02 0.01 0.04 0.01 0.02 -0.04 -0.02 -0.09 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.05 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.04 0.42 0.43 0.23 0.01 -0.14 0.13 -0.07 -0.01 0.18 -0.05 -0.04 -0.09 0.12 0.16 -0.05 0.05 0.00 0.16 0.12 -0.10 -0.09 0.10 -0.10 0.09 0.22 -0.33 -0.00 0.00 -0.07 -0.00 0.04 0.00 -0.01 -0.02 0.01 -0.02 0.02 0.02 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.08 0.03 0.19 -0.04 -0.03 -0.07 -0.00 -0.06 -0.03 -0.02 -0.01 -0.05 -0.06 -0.05 -0.07 0.02 0.02 0.01 0.02 0.05 -0.08 0.03 0.02 0.04 0.01 0.02 0.01 -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 -0.37 -0.34 -0.32 0.41 0.40 0.29 0.02 -0.02 0.08 0.00 0.00 0.10 0.03 0.02 0.02 -0.16 -0.24 0.11 0.05 0.01 0.12 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.03 0.06 -0.04 -0.00 0.00 -0.00 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 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.04 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.04 -0.13 0.14 0.13 0.21 -0.11 0.01 0.15 -0.01 -0.15 -0.14 -0.10 -0.09 -0.09 -0.07 -0.04 -0.05 0.03 0.09 0.13 -0.05 0.02 -0.04 0.19 -0.01 -0.03 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.37 0.34 0.30 -0.13 -0.12 -0.10 0.00 0.20 -0.14 0.10 0.01 -0.20 0.07 0.08 0.15 0.03 0.03 0.03 -0.08 0.03 -0.37 0.06 -0.04 -0.04 0.03 -0.06 0.04 0.09 -0.13 -0.02 0.01 -0.02 -0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 0.02 0.00 0.13 0.05 0.01 0.06 -0.14 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.10 -0.23 -0.02 0.10 0.25 0.02 -0.14 0.07 -0.00 -0.13 0.02 -0.01 -0.02 0.04 0.00 -0.06 -0.04 -0.01 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.01 0.03 0.00 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.02 0.04 -0.05 -0.05 0.04 -0.05 0.05 0.07 -0.07 0.01 -0.19 -0.11 -0.02 0.24 -0.15 0.00 0.30 0.13 0.03 0.06 0.27 0.02 0.30 0.13 0.01 -0.06 -0.21 -0.01 0.31 -0.19 0.09 0.31 -0.19 -0.08 0.01 0.01 0.00 0.00 0.02 -0.00 0.04 -0.04 -0.00 -0.03 -0.03 -0.00 -0.01 -0.01 0.00 0.00 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 -0.02 0.01 -0.00 -0.01 0.11 0.01 0.14 -0.10 0.00 -0.16 0.09 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.03 -0.02 -0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.02 0.04 -0.01 -0.04 0.04 -0.01 0.04 0.03 -0.04 0.00 -0.05 -0.24 -0.02 0.57 -0.39 0.02 -0.18 -0.06 -0.02 -0.02 -0.13 -0.01 -0.18 -0.06 -0.00 0.00 0.28 0.02 0.01 0.25 0.18 0.02 0.27 -0.16 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.03 -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 0.05 -0.12 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.03 0.02 0.00 0.01 0.01 0.00 -0.03 -0.06 -0.00 -0.00 -0.03 -0.00 0.01 0.00 0.00 0.02 0.01 0.01 -0.00 -0.03 -0.03 -0.03 0.00 -0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.14 0.44 0.19 -0.14 0.42 -0.22 -0.32 0.26 -0.02 -0.01 -0.09 -0.01 0.05 -0.06 0.00 0.13 0.26 -0.15 0.05 0.20 0.01 0.11 0.24 0.20 0.01 0.08 0.00 -0.01 0.11 0.08 0.00 0.11 -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 0.01 -0.00 0.00 0.00 -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 -0.03 0.07 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.00 0.00 0.01 0.01 0.00 -0.05 -0.09 -0.01 0.01 -0.06 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.02 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.08 -0.28 -0.12 0.08 -0.26 0.14 0.20 -0.16 0.01 -0.00 -0.05 -0.00 -0.11 0.07 -0.00 0.20 0.36 -0.22 0.06 0.28 0.02 0.17 0.33 0.28 0.04 0.19 0.00 -0.07 0.23 0.13 -0.05 0.24 -0.11 0.00 0.00 0.00 -0.02 0.01 -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 0.01 -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 -0.01 0.01 -0.00 -0.00 0.07 0.00 0.03 -0.07 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 -0.02 -0.07 -0.00 -0.01 0.14 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.02 0.02 -0.00 0.02 0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.03 0.03 -0.03 0.04 0.02 -0.02 0.00 0.01 -0.05 -0.00 0.15 -0.11 0.00 0.04 0.26 -0.19 0.03 0.10 0.01 0.02 0.23 0.22 -0.06 -0.29 -0.01 0.04 -0.44 -0.33 0.00 -0.47 0.29 0.00 -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 0.00 0.02 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.07 -0.04 -0.11 -0.00 -0.00 0.01 -0.01 -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 -0.00 -0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.05 0.36 0.53 0.47 -0.06 0.38 0.31 0.20 0.24 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.02 0.00 0.01 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 0.01 -0.00 -0.01 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 -0.00 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.01 -0.00 -0.03 0.01 -0.00 -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 -0.03 -0.03 0.01 0.04 0.03 0.05 0.01 0.08 -0.01 0.08 0.02 -0.06 -0.02 -0.05 -0.04 -0.06 -0.10 0.08 0.02 -0.03 0.14 -0.27 -0.43 0.11 0.13 0.42 -0.01 0.03 -0.02 0.68 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.04 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 0.06 -0.05 0.04 0.00 0.00 -0.06 0.01 -0.01 -0.03 -0.05 0.04 0.01 -0.01 0.06 0.49 0.05 -0.35 0.51 0.14 0.37 -0.33 0.28 0.04 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 0.02 0.02 0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.05 0.04 0.05 0.01 -0.01 0.02 0.02 0.02 -0.00 0.06 -0.02 -0.04 0.04 -0.02 -0.03 0.04 0.05 0.07 -0.02 -0.04 -0.01 -0.09 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.11 -0.13 -0.03 0.05 0.03 0.11 0.05 0.37 -0.16 0.31 0.06 -0.19 -0.23 -0.14 -0.16 -0.16 -0.28 0.21 0.05 -0.08 0.38 0.00 0.17 0.03 -0.15 -0.21 -0.07 0.07 -0.06 -0.28 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.01 -0.01 -0.03 0.00 -0.03 0.01 0.01 -0.01 -0.05 0.01 0.05 0.00 0.03 0.04 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 0.00 -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 -0.05 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 0.01 -0.00 -0.00 0.51 0.01 0.09 -0.03 -0.01 0.71 -0.47 -0.05 0.01 0.01 0.03 -0.07 -0.06 0.01 -0.02 0.02 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 0.04 0.03 0.01 0.01 -0.00 0.00 0.03 0.01 -0.00 -0.02 0.01 -0.04 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 0.01 0.02 -0.01 -0.00 0.01 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.07 0.03 -0.00 -0.06 0.10 -0.08 -0.04 -0.18 0.08 -0.19 0.08 0.09 -0.06 -0.22 0.61 0.54 -0.14 0.16 -0.21 0.25 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -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 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.05 -0.02 -0.00 -0.01 0.00 0.01 0.07 0.06 0.01 0.01 -0.00 -0.00 0.06 0.02 0.00 -0.03 0.02 0.03 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.03 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.04 0.02 -0.03 -0.02 -0.02 0.04 -0.03 0.01 0.01 -0.02 -0.00 -0.12 0.06 -0.00 -0.23 0.19 -0.17 -0.06 -0.34 -0.01 -0.27 0.16 0.17 -0.04 -0.26 -0.42 -0.01 0.20 0.14 0.50 -0.04 -0.17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.01 0.00 0.03 -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 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.05 -0.01 -0.02 0.05 0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.06 0.03 0.00 0.05 -0.04 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.03 0.07 0.02 0.03 -0.09 0.07 -0.09 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.00 -0.04 0.02 -0.00 -0.23 0.18 -0.16 -0.06 -0.33 -0.02 -0.25 0.16 0.16 0.09 0.44 0.08 -0.33 -0.11 -0.24 -0.41 -0.10 0.21 0.00 -0.00 0.00 -0.01 0.00 -0.00 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 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.03 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 0.18 -0.43 -0.10 -0.14 0.49 -0.44 0.51 0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.03 0.03 -0.03 0.02 -0.02 0.02 -0.02 0.03 -0.01 -0.04 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.02 0.09 0.01 -0.06 -0.02 -0.05 -0.08 -0.03 0.04 0.00 0.02 0.00 -0.08 -0.02 -0.01 0.02 -0.06 -0.00 -0.07 -0.02 -0.00 0.01 -0.00 0.03 -0.03 -0.02 -0.02 0.02 -0.03 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.00 -0.01 0.00 0.02 -0.02 -0.03 0.00 0.01 0.00 0.02 -0.00 0.02 -0.00 -0.17 -0.02 -0.01 0.07 -0.06 -0.00 0.17 0.12 0.02 0.05 0.09 0.01 0.01 0.02 0.00 -0.00 0.02 0.00 -0.02 -0.00 -0.04 -0.03 -0.02 -0.04 0.03 0.18 0.04 0.22 0.06 -0.14 -0.05 -0.17 -0.12 0.04 0.08 -0.07 -0.02 0.03 -0.12 -0.05 -0.07 0.02 -0.04 -0.04 -0.02 0.06 -0.04 0.02 -0.06 -0.46 -0.03 -0.13 0.01 0.00 0.14 -0.26 0.21 0.12 0.36 0.01 0.18 -0.23 -0.22 0.00 0.13 0.01 -0.07 -0.05 -0.07 -0.07 -0.06 0.06 -0.01 -0.00 0.00 0.02 0.01 0.00 -0.01 0.02 0.00 0.02 0.00 0.00 0.01 -0.01 0.06 -0.05 -0.05 -0.04 0.00 0.01 -0.01 0.02 0.04 -0.03 0.02 0.03 -0.01 0.00 -0.01 0.06 -0.06 -0.07 0.01 0.03 0.01 0.05 0.00 -0.01 -0.00 0.05 0.01 0.00 -0.02 0.02 0.00 -0.04 -0.04 -0.00 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.01 -0.08 -0.04 -0.03 -0.07 0.09 0.51 -0.13 0.46 0.10 -0.16 -0.33 -0.21 -0.25 0.10 0.18 -0.16 -0.03 0.06 -0.26 -0.01 -0.02 0.00 0.02 0.06 0.00 -0.02 0.01 0.05 0.02 0.12 0.01 0.05 -0.02 0.00 -0.04 0.07 -0.05 -0.03 -0.09 -0.00 -0.04 0.06 0.06 0.00 -0.02 0.00 0.01 0.01 0.01 0.01 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 0.08 0.13 -0.07 0.02 -0.03 0.16 -0.01 -0.05 0.02 -0.10 -0.09 -0.08 -0.10 -0.10 -0.09 -0.01 -0.00 -0.03 0.01 -0.02 0.08 0.04 0.07 -0.03 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.35 0.34 0.27 0.35 0.34 0.27 0.03 0.19 -0.06 0.16 0.01 0.01 -0.19 -0.06 -0.15 0.16 0.22 -0.06 0.10 0.05 0.18 0.02 0.03 -0.01 0.00 -0.03 0.01 -0.01 0.02 -0.04 -0.00 -0.02 -0.00 -0.03 0.02 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 -0.02 -0.00 0.20 -0.10 0.01 0.05 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.05 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.05 -0.10 -0.00 -0.17 0.08 -0.00 0.01 0.09 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.06 0.04 -0.03 0.06 0.04 0.02 -0.09 0.06 -0.00 -0.05 -0.21 -0.01 -0.70 0.56 -0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.00 0.03 0.01 0.00 0.03 0.01 -0.00 -0.00 0.02 0.00 0.01 -0.03 -0.00 -0.24 -0.01 -0.01 -0.26 0.09 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.31 -0.21 0.00 0.41 0.03 0.02 0.13 0.01 0.01 -0.17 0.05 -0.01 -0.02 0.03 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.01 0.01 0.00 0.00 -0.21 -0.02 -0.01 -0.05 0.03 0.00 0.00 0.20 -0.10 -0.12 -0.30 -0.02 -0.01 0.19 0.12 0.01 0.36 0.01 -0.08 -0.17 -0.14 -0.08 -0.20 0.11 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.01 0.09 -0.25 -0.08 -0.17 0.19 -0.02 -0.02 0.02 0.01 -0.05 0.14 0.02 0.07 -0.14 0.01 0.01 -0.02 0.09 0.20 -0.24 0.01 -0.11 0.35 -0.00 0.00 -0.00 -0.00 0.04 0.00 0.00 0.03 0.00 0.01 0.03 0.00 -0.01 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.11 -0.17 0.06 -0.01 0.05 -0.18 0.03 0.11 0.02 0.12 0.01 0.07 -0.14 -0.06 -0.13 -0.23 -0.32 0.07 -0.15 -0.01 -0.47 0.01 0.02 -0.00 0.00 -0.03 0.01 -0.01 0.01 -0.02 0.02 0.07 0.01 -0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 0.03 0.00 0.01 -0.02 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.05 0.07 0.00 0.08 0.12 0.01 -0.02 0.13 0.01 -0.00 0.01 -0.03 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 -0.01 0.04 -0.00 0.00 -0.00 -0.01 -0.24 -0.01 -0.08 -0.21 -0.02 -0.04 -0.28 -0.02 0.07 0.34 0.02 0.02 0.04 0.00 -0.00 0.04 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.01 -0.02 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.10 -0.45 -0.03 0.44 -0.29 0.01 -0.05 0.12 -0.06 -0.04 -0.19 -0.02 -0.05 0.11 0.07 -0.03 -0.18 -0.01 0.08 0.07 0.07 0.09 0.08 -0.06 0.04 -0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.12 -0.12 0.16 0.17 0.06 -0.03 0.02 0.01 0.21 0.22 0.14 -0.21 -0.20 -0.17 -0.02 -0.02 -0.02 -0.14 -0.18 -0.01 0.11 0.08 0.14 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 -0.27 -0.25 -0.25 0.27 0.26 0.21 -0.03 -0.11 -0.03 -0.12 -0.03 -0.03 0.09 0.07 0.09 0.05 0.15 -0.24 0.06 0.14 -0.19 0.01 -0.01 -0.01 0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.49 0.07 -0.01 0.09 -0.06 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.08 -0.04 -0.04 0.02 0.01 0.02 0.62 -0.01 0.02 0.01 0.00 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.03 -0.04 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.02 0.00 0.02 0.03 0.01 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.20 0.19 0.14 -0.19 0.16 -0.16 0.19 -0.20 -0.00 -0.01 -0.02 -0.00 -0.21 0.18 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 0.00 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 0.04 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.35 0.05 -0.52 -0.38 0.09 0.52 0.30 0.29 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 -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 -0.01 0.65 -0.12 -0.05 -0.08 0.58 0.11 -0.16 -0.23 0.33 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.01 -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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.13 0.31 0.52 0.42 -0.14 0.01 -0.09 0.38 -0.49 -0.07 0.01 -0.00 0.04 0.05 -0.07 0.03 0.04 0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 -0.05 -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 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.08 -0.06 0.02 -0.00 0.01 -0.06 0.07 -0.44 0.04 -0.01 0.26 0.31 -0.49 0.21 0.24 0.52 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.07 0.58 -0.42 0.10 0.54 -0.01 -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 0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.68 0.11 0.04 -0.07 0.69 0.13 -0.02 -0.06 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.09 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.15 0.37 0.58 0.00 0.00 -0.02 0.10 -0.44 0.54 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.02 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.00 -0.02 -0.29 -0.35 0.53 0.26 0.30 0.59 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.06 -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 0.01 -0.02 -0.25 0.06 0.01 0.05 -0.34 -0.08 -0.32 -0.47 0.69 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.05 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 0.00 0.00 0.00 0.00 0.15 -0.03 0.24 0.16 -0.05 -0.23 0.65 0.64 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 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 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.15 -0.27 0.85 -0.26 0.02 0.03 -0.18 0.25 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.01 -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 -0.02 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 0.89 -0.10 0.03 0.11 0.14 -0.23 0.10 0.13 0.28 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 0.03 -0.05 0.00 0.00 -0.00 0.01 0.01 0.02 -0.03 -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 -0.04 -0.14 0.23 -0.12 -0.38 0.62 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.15 -0.09 -0.28 0.32 0.40 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.05 -0.01 -0.02 0.03 -0.00 -0.00 0.00 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.38 0.62 0.08 0.24 -0.40 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.22 -0.13 -0.41 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.04 -0.01 -0.02 0.03 -0.00 -0.00 0.00 0.02 0.01 0.03 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.09 0.27 -0.44 0.07 0.21 -0.35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.19 -0.11 -0.34 0.39 0.48 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.03 -0.02 -0.05 -0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.17 0.27 0.03 0.11 -0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.33 0.18 0.59 0.37 0.46 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.97 -0.20 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 0.00 -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 -0.04 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.58 0.80 0.10 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 7 7 7 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 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 7 7 7 7 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 1 1 1 14.00307 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 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 1.00783 1.00783 1.00783 254.15315 0.99999 -0.00429 -7.2E-4 0.00429 0.99999 2.5E-4 7.2E-4 -2.6E-4 1.0 asymmetric 1 0.03235 0.00963 0.00832 0.67408 0.20069 0.17338 798865.2 35.95 40.52 63.82 86.20 86.94 112.29 150.86 155.10 222.78 240.56 245.08 250.60 296.52 312.57 339.77 380.17 441.28 493.66 503.62 571.09 603.49 681.27 707.01 734.48 774.76 798.09 812.45 822.45 838.40 903.41 921.41 940.82 1027.73 1074.42 1095.65 1121.55 1156.61 1185.32 1204.16 1275.65 1383.23 1392.61 1410.78 1449.87 1452.10 1456.66 1477.96 1497.14 1504.37 1515.11 1525.72 1526.91 1531.69 1548.29 1582.41 1656.09 1684.21 1704.57 1736.64 1757.90 1819.60 1865.66 1874.26 1899.20 1956.38 1973.74 2012.91 2017.13 2026.17 2037.21 2094.59 2099.11 2103.84 2106.48 2108.35 2109.21 2120.10 2123.83 2135.38 2139.36 2173.39 2232.18 2274.93 2310.11 2315.91 2354.44 2411.79 4336.21 4352.54 4359.75 4361.14 4405.40 4425.44 4439.76 4441.43 4469.76 4480.46 4487.27 4488.93 4544.52 4553.74 4568.15 4586.30 4606.09 5057.90 0.304272 0.323260 0.324204 0.255053 -801.401901 -801.382912 -801.381968 -801.451120 202.849 70.396 145.541 0.000 0.000 0.000 0.889 2.981 42.498 0.889 2.981 33.882 201.071 64.435 69.161 1 0.593 1.985 6.192 2 0.593 1.984 5.955 3 0.595 1.980 5.054 4 0.597 1.973 4.460 5 0.597 1.973 4.443 6 0.599 1.964 3.939 7 0.605 1.945 3.362 8 0.606 1.943 3.308 9 0.620 1.897 2.612 10 0.624 1.883 2.467 11 0.625 1.879 2.432 12 0.627 1.874 2.390 13 0.641 1.831 2.078 14 0.646 1.815 1.982 15 0.655 1.785 1.832 16 0.671 1.739 1.634 17 0.697 1.661 1.380 18 0.722 1.589 1.198 19 0.727 1.575 1.166 20 0.763 1.477 0.974 21 0.782 1.428 0.894 22 0.830 1.309 0.728 23 0.847 1.269 0.680 24 0.866 1.227 0.632 25 0.894 1.165 0.569 26 0.910 1.129 0.535 27 0.921 1.108 0.515 28 0.928 1.093 0.501 29 0.940 1.069 0.480 0.435691e+23 22.639178 52.128634 0.482756e+08 7.683727 17.692436 0.100000e+01 0.000000 0.000000 0.159256e+09 8.202097 18.886027 0.566701e+07 6.753354 15.550171 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5120 -1.9568 0.4360 2.0691 -87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602 14.8866 -8.6501 -6.2365 -2.9939 1.6080 -0.9602 108.7174 -7.1477 -0.0201 -2.8140 -27.0059 -7.8935 -21.4138 -1.0717 2.4282 4.4661 -6027.9569 -1727.9273 -618.1469 95.3047 58.4308 -43.4732 -4.9234 11.2915 -7.9058 -1208.6262 -1157.4241 -389.9254 6.5456 -6.7046 14.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7061722 4.87E-9 2.903E-6 0.3042717 0.3232598 -801.3829124 -801.3819682 -801.4511196 10.8303364,-6.0414722,-4.7888642,2.0177797,-2.5774684,0.7012013 C01 [X(C15H18N4)] 0.062951 -0.4256235 0.6910536 0.4512849 -0.2145594 0.1274528 -1.1109072 -0.2652924 0.165888 1.0484114 0.0358952 -0.4350509 -2.8628116 0.0285975 0.3283265 0.6656206 -0.2982101 -0.1229661 -0.3279651 -0.0241509 -0.3103405 -1.8000275 0.0463262 0.1329055 -0.7407707 -0.6246119 0.3312379 0.8524881 0.2299883 -0.6847145 -2.2022251 -0.0308324 0.2395448 0.715885 -0.6568776 0.1579994 -0.4717894 0.2452788 -0.5532266 -0.1391896 0.0543844 -0.0403565 0.105034 -0.1243231 0.0947584 -0.2237302 -0.0140537 0.0031117 -0.0336907 0.2049566 0.1108173 0.1431577 0.3168176 0.1327174 0.0594961 0.0859002 -0.0214877 0.5114414 0.0393051 -0.1511779 0.0444624 0.3541626 -0.4525999 -0.1172224 -0.4121388 0.4737699 -0.0978925 0.0874132 -0.0281883 0.0604733 -0.0193267 -0.0039012 0.1521364 0.020163 0.0007244 -0.1640688 -0.0254325 -0.0395746 0.0038666 -0.2124244 -0.0617013 0.0763006 0.0999513 0.0859098 0.004025 -0.1400439 -0.0397474 -0.1043288 -0.0610015 -0.0430022 0.0194365 0.0438127 0.1421498 -0.1889063 0.0792839 0.0371341 0.0545385 -0.0205838 0.0539364 -0.0096179 0.0085079 -0.1189336 -0.1343114 0.0856856 0.0032598 0.0692867 0.0077296 0.010084 0.0017819 -0.0066427 0.074935 -0.2461748 0.0123128 0.0174545 -0.0084659 0.0177763 0.1029287 0.0371073 0.1068197 -0.0197418 1.2738137 -0.3063665 0.1508521 0.1044225 0.7909577 -0.6553588 -0.2315437 -0.6112607 0.6745414 1.4027623 0.1581048 -0.2851 -0.1779151 0.7854135 -0.6180149 0.0326935 -0.6506744 0.6920311 3.9924335 -0.0108673 -0.4615236 0.2049784 0.5344668 -0.1686662 -0.6242409 -0.1501222 0.5797458 -0.496073 0.1055358 -0.0565894 0.0244466 -0.8760403 0.6267776 0.0102754 0.6172631 -0.7598447 0.1275449 0.0210516 -0.0263709 -0.1299684 -0.1591484 0.1956102 0.1079283 0.174784 -0.130619 0.0765113 0.0367678 -0.0375632 0.1832624 -0.1343931 0.1415196 -0.1826734 0.1673932 -0.0938679 0.1627601 -0.0288566 -0.0180066 -0.0269983 0.1086909 -0.0347358 -0.0285807 -0.0483031 -0.0903964 0.1506331 -0.0351318 -0.0240821 -0.0501318 0.0935217 -0.0576798 0.0053297 -0.0482117 -0.1082604 -0.1153365 -0.0604486 0.0156254 -0.0179849 0.0123247 -0.0294589 0.0192484 -0.0391349 0.1055092 0.0587315 0.0582167 -0.0645744 -0.0068878 -0.1098003 0.043669 -0.0916064 0.0599638 0.0343117 0.0960541 -0.0060944 0.0457484 -0.0312562 0.0474639 -0.0072248 0.0175817 -0.0897105 -0.1641283 0.1100506 -0.1175285 -0.0168414 -0.1404414 -0.0440834 -0.0415047 -0.0114714 -0.0515079 0.081403 0.1309033 -0.0796126 0.0555561 -0.088465 0.0314098 0.0951967 0.0669028 0.099242 -0.0085006 -0.0617044 -0.0540529 -0.0691362 -0.032595 -0.0135686 -0.0712638 -0.1832425 -0.0195933 0.0624134 -0.0333695 0.0776718 0.0553081 0.1980544 0.0142557 -0.0531612 0.0240343 -0.0899264 -0.012807 0.0399402 -0.0484288 0.062548 -0.0126219 0.0008757 0.1249948 0.0285556 0.1315606 -0.0441627 -0.0953309 -0.0013052 0.0320309 -0.0016218 0.15272 0.0438797 0.0348784 0.0448991 0.1561028 0.2213833 0.0739976 -0.0914309 0.1036957 0.2434134 0.0897607 -0.1221879 0.0775181 0.2836939 0.0624544 0.0283374 0.0747481 0.0191427 -0.0974864 -0.0017936 0.0543257 -0.0457791 0.0601643 -0.1612618 -0.0298162 0.0572446 0.0350802 0.0752069 0.0283357 -0.0031177 0.0352428 0.0774675 0.0399998 -0.0671681 -0.0573358 -0.0534477 0.0778788 -0.0221044 -0.039126 0.0246857 -0.0938034 -0.1565984 0.0280775 0.0065742 -0.0351925 0.0750457 0.0371234 0.0648273 0.0283783 0.0761398 0.0480221 0.0693623 0.0186722 0.0470714 0.0799395 -0.0338979 -0.0012949 0.0049383 -0.1091431 0.0282234 -0.0388428 -0.0642041 -0.0124786 -0.1028987 0.002618 -0.044329 -0.040976 0.0949048 358.9660648|21.9691988|267.9907958|-17.0643046|-42.79619|272.1987319 0.000003643 0.000002869 -0.000003083 0.000002717 -0.000003641 -0.000000486 0.000003423 -0.000002993 -0.000001346 -0.000004489 0.000000358 -0.000000689 -0.000002383 0.000000208 -0.000004524 -0.000000982 0.000004162 0.000001796 -0.000001329 0.000001668 0.000001363 0.000001159 0.000004597 -0.000001994 -0.000000773 0.000004044 -0.000001282 0.000000372 -0.000000168 -0.000002142 -0.000002733 0.000000495 0.000000984 -0.000004039 0.000000968 -0.000001434 -0.000000102 -0.000000906 -0.000003046 -0.000006708 0.000002554 -0.000001548 0.000003564 -0.000002135 -0.000000264 0.000002991 -0.000002310 0.000009333 0.000001095 -0.000007097 0.000006674 -0.000001660 -0.000001409 -0.000002276 0.000000634 0.000001353 0.000002980 -0.000000407 0.000000642 -0.000001164 -0.000002361 0.000003310 -0.000001438 -0.000000571 0.000001326 -0.000001524 -0.000000147 0.000002515 -0.000002592 -0.000001520 0.000002994 -0.000002385 -0.000001973 0.000002410 -0.000001223 -0.000003505 0.000003682 -0.000001052 0.000001728 0.000001380 -0.000002929 0.000002401 0.000001150 -0.000003225 0.000002316 0.000000351 -0.000002559 0.000000814 -0.000003052 0.000004123 -0.000001632 0.000000126 -0.000000032 0.000005690 -0.000003002 0.000000525 0.000005477 -0.000004733 0.000001753 0.000006166 -0.000003866 0.000003091 -0.000001759 -0.000003292 0.000004402 -0.000002434 -0.000002289 0.000003403 -0.000002685 -0.000002269 0.000003809 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ferimzone_E CONF8 octanol 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 14 14 14 14 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 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 4.5500000 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 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 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 545 A 526 A 526 828 545 68 68 1349.1342204864 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 -0.0317521273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362017 0.000000 2.767224 2.341461 0.000000 3.560741 2.278278 2.397038 0.000000 2.461018 2.767423 4.991469 4.774417 0.000000 3.250319 3.250709 5.440430 4.931614 1.409411 0.000000 1.285712 2.270145 4.049384 4.543355 1.496572 2.524232 0.000000 3.425461 3.631970 5.858971 5.425850 1.399332 2.435187 2.498281 0.000000 4.543098 4.349308 6.605402 5.694523 2.410475 1.399384 3.792190 2.775778 0.000000 3.333852 3.355720 5.117820 4.882020 2.540150 1.508110 2.948041 3.823125 2.527878 0.000000 4.676127 4.645037 6.952680 6.126305 2.426790 2.819995 3.786989 1.393217 2.414201 4.328080 0.000000 5.128884 4.941900 7.278279 6.245417 2.793012 2.436268 4.289336 2.407017 1.394172 3.817346 1.393725 0.000000 2.393326 3.648655 4.994720 5.917058 2.561731 3.537952 1.499598 3.262851 4.733681 3.842087 4.544506 5.150181 0.000000 4.107742 3.543900 1.342504 2.738598 6.271919 6.638773 5.388238 7.099258 7.734891 6.238725 8.130022 8.413774 6.320882 0.000000 4.676133 3.501889 2.746973 1.337195 6.098294 6.226450 5.765215 6.744906 6.972005 6.043650 7.435209 7.537751 7.067612 2.389493 0.000000 2.399362 1.373498 1.336520 1.345937 4.136646 4.494228 3.546181 4.939418 5.522486 4.363212 5.890345 6.142293 4.792666 2.276185 2.283794 0.000000 4.938153 4.035975 2.387716 2.381801 6.789320 7.020400 6.163720 7.528260 7.938760 6.681345 8.386796 8.572672 7.284870 1.394194 1.397590 2.663752 0.000000 5.008305 4.760385 2.419028 4.238031 7.360894 7.792027 6.277704 8.223735 8.981218 7.283289 9.353993 9.695016 6.947737 1.500290 3.789346 3.638778 2.532064 0.000000 5.973608 4.695243 4.246547 2.419478 7.046380 7.034780 6.953030 7.566781 7.542920 6.926778 8.037210 8.024474 8.336225 3.788804 1.500392 3.649703 2.535073 5.066374 0.000000 3.520305 3.886052 5.900026 5.693977 2.149988 3.413590 2.685142 1.085038 3.860795 4.688433 2.151632 3.392132 3.192216 7.129133 6.958211 5.113882 7.636347 8.162428 7.845375 0.000000 5.325630 5.040762 7.180572 6.155133 3.394128 2.146807 4.666896 3.861141 1.085391 2.718577 3.395086 2.148632 5.586400 8.235993 7.358085 6.096107 8.356746 9.491454 7.815421 4.946161 0.000000 2.965427 2.700404 4.226120 3.952173 2.914240 2.160583 3.027170 4.218262 3.206186 1.094747 4.835248 4.424403 4.129847 5.259826 5.039763 3.474944 5.645960 6.343789 5.953809 4.987365 3.402728 0.000000 3.290732 3.709358 5.234046 5.475687 2.810169 2.162035 2.808378 4.146223 3.299446 1.094124 4.837781 4.494878 3.303062 6.405492 6.600004 4.722988 7.048862 7.269365 7.630363 4.877859 3.554264 1.759603 0.000000 4.410148 4.309352 5.990594 5.548535 3.439287 2.155178 4.020852 4.587424 2.625083 1.091622 4.823473 4.016270 4.838117 7.017002 6.640717 5.204471 7.343308 8.075571 7.370976 5.543371 2.360067 1.767697 1.770365 0.000000 5.515124 5.478797 7.728995 6.842216 3.407841 3.904388 4.649479 2.151855 3.400141 5.412479 1.084401 2.156732 5.290510 8.874161 8.113589 6.668703 9.089634 10.097987 8.637635 2.478713 4.294116 5.899401 5.902290 5.888093 0.000000 6.194376 5.926791 8.249561 7.034409 3.877722 3.413359 5.374077 3.393134 2.150478 4.677786 2.154019 1.084743 6.204180 9.337298 8.283455 7.065489 9.396950 10.659733 8.618968 4.292856 2.469728 5.294498 5.398112 4.684096 2.489265 0.000000 3.118774 4.277507 5.723665 6.512906 2.834430 4.000258 2.142907 3.043933 4.995924 4.617931 4.288175 5.122341 1.095680 7.039344 7.690485 5.456715 7.964175 7.681217 8.908751 2.698876 5.940023 4.988762 4.180865 5.578331 4.849083 6.127252 0.000000 3.121907 4.290078 5.689474 6.545463 2.829145 3.440315 2.142084 3.655644 4.577856 3.559209 4.752408 5.134449 1.095856 7.007159 7.713117 5.461383 7.958466 7.619898 8.951034 3.812381 5.302441 4.067537 2.818305 4.417931 5.561926 6.139556 1.758960 0.000000 2.502386 3.863190 4.680375 6.026307 3.488991 4.426676 2.147944 4.222282 5.702992 4.493146 5.554911 6.180410 1.091428 5.943063 7.046775 4.776369 7.052592 6.355858 8.415291 4.026153 6.517929 4.594590 3.859039 5.507308 6.275956 7.247004 1.781725 1.783322 0.000000 6.000186 5.117947 3.367568 3.361436 7.869158 8.072233 7.236455 8.593169 8.961030 7.687552 9.427506 9.595979 8.327203 2.162807 2.164627 3.745837 1.082086 2.771506 2.772844 8.685173 9.336683 6.631605 8.053748 8.299809 10.108434 10.390481 9.007983 8.999790 8.044821 0.000000 2.074777 1.016095 3.235324 2.390438 2.398760 2.732638 2.502838 3.108432 3.604029 3.142845 3.903073 4.108622 3.995756 4.315039 3.724543 2.039564 4.551140 5.636026 4.659669 3.539004 4.305322 2.614919 3.746171 3.995838 4.736559 5.039598 4.496075 4.553025 4.444068 5.611960 0.000000 5.020272 4.939555 2.711097 4.712142 7.382771 7.718710 6.235089 8.379024 8.966786 7.032933 9.535627 9.797716 6.783057 2.137661 4.405091 3.968103 3.244388 1.094403 5.713745 8.384585 9.418854 6.121858 6.899634 7.781797 10.351813 10.782836 7.613470 7.331866 6.134480 3.528252 5.861639 0.000000 6.031786 5.659563 3.343286 4.776784 8.332490 8.711908 7.310821 9.170647 9.849709 8.181296 10.252401 10.561632 8.027802 2.158042 4.038475 4.431867 2.649675 1.091069 5.087928 9.117883 10.315845 7.194982 8.224975 8.916803 10.977920 11.492377 8.752101 8.697975 7.446111 2.436890 6.468198 1.778100 0.000000 4.992919 4.939046 2.708314 4.712158 7.407530 8.020986 6.223234 8.163655 9.243960 7.648633 9.365882 9.854675 6.742921 2.138052 4.408407 3.965450 3.248762 1.094310 5.719208 7.961468 9.855332 6.793526 7.561848 8.530167 10.043839 10.849648 7.373187 7.504657 6.061830 3.534883 5.855161 1.761016 1.778261 0.000000 6.823403 5.605598 4.783071 3.340732 8.065865 8.069618 7.875445 8.606973 8.612867 7.881190 9.112989 9.114372 9.210435 4.035350 2.156927 4.438833 2.650062 5.085453 1.091037 8.842223 8.863826 6.870601 8.536865 8.313736 9.702413 9.707309 9.805010 9.842198 9.201896 2.435943 5.670470 5.780634 4.872147 5.781837 0.000000 6.186794 4.870352 4.720695 2.721737 7.007381 6.779408 7.067047 7.595300 7.172995 6.584050 7.942908 7.741809 8.493589 4.401685 2.138291 3.985316 3.242610 5.708656 1.094403 8.017607 7.303037 5.627502 7.367771 6.878553 8.595830 8.264147 9.114744 8.995224 8.660766 3.521244 4.705314 6.201713 5.773653 6.455039 1.777213 0.000000 6.157211 4.858345 4.722699 2.706433 7.015874 7.102060 7.045702 7.336397 7.492158 7.222845 7.713028 7.786689 8.453793 4.412175 2.138972 3.976388 3.256680 5.724836 1.094161 7.555664 7.832927 6.338099 7.979823 7.698393 8.195956 8.321715 8.905748 9.128197 8.605872 3.543313 4.678609 6.462495 5.793307 6.226197 1.777766 1.761953 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,1.4766,-.2136;.232,.231,-.1876;2.4128,1.0691,-.0326;1.9412,-1.2753,-.1967;-2.5303,.398,-.2057;-2.7482,-.3154,.9902;-1.6004,1.5702,-.2341;-3.1923,.023,-1.3801;-3.6327,-1.3994,.9625;-2.05,.0774,2.2679;-4.0642,-1.0637,-1.389;-4.2841,-1.7758,-.2113;-2.2118,2.9384,-.2914;3.7252,.7913,.0187;3.2498,-1.5449,-.1416;1.5887,.0223,-.1393;4.1943,-.5206,-.0324;4.654,1.9637,.136;3.648,-2.9902,-.2025;-3.016,.5843,-2.2918;-3.8139,-1.9541,1.8777;-.9732,-.1097,2.2048;-2.1777,1.143,2.4809;-2.4397,-.4886,3.1161;-4.5672,-1.349,-2.3063;-4.9631,-2.6217,-.204;-2.8356,3.0397,-1.1864;-2.8685,3.0972,.5713;-1.4411,3.7111,-.3037;5.2532,-.7394,.0107;-.349,-.5966,-.2874;4.4262,2.5314,1.0435;5.6989,1.6513,.1676;4.5114,2.6404,-.712;4.7318,-3.1119,-.1713;3.2071,-3.5357,.6376;3.2667,-3.4464,-1.1211; 0.6740766 0.2006856 0.1733817 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172248757 -801.706172249 1 7.980972729987e+02 -4.561798440977e+03 1.612896130310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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. PT308.300S 2024-09-11T09:14:47.000 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40131 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11591 0.12021 0.12353 0.12835 0.13144 0.13610 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17522 0.17831 0.18075 0.18506 0.18666 0.18790 0.19069 0.19508 0.19790 0.20096 0.20273 0.20564 0.20875 0.21526 0.21874 0.21981 0.22227 0.22683 0.22811 0.23175 0.23234 0.23509 0.23890 0.24243 0.24682 0.24838 0.25049 0.25445 0.25962 0.26402 0.26542 0.26793 0.27091 0.27421 0.27519 0.28146 0.28529 0.28716 0.29080 0.29884 0.29977 0.30157 0.31071 0.31277 0.31871 0.32233 0.32632 0.33055 0.33261 0.33800 0.34281 0.35265 0.35597 0.36117 0.37099 0.37178 0.37851 0.38819 0.39196 0.39757 0.40804 0.41279 0.41821 0.42609 0.42753 0.43885 0.44630 0.45224 0.46050 0.46717 0.47890 0.48308 0.48492 0.49100 0.49907 0.50492 0.52096 0.52377 0.53967 0.55157 0.55505 0.55806 0.56765 0.56851 0.57253 0.58131 0.58771 0.59193 0.59749 0.60070 0.60661 0.61072 0.61593 0.61851 0.62681 0.63416 0.63917 0.64109 0.65491 0.65786 0.66142 0.67024 0.67713 0.67997 0.68632 0.69714 0.70461 0.70895 0.71170 0.71486 0.72248 0.72325 0.73564 0.73700 0.74260 0.74667 0.74924 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81263 0.82059 0.83129 0.83599 0.84082 0.84770 0.84885 0.85473 0.86528 0.87963 0.89204 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94794 0.96144 0.96237 0.97239 0.97408 0.98120 0.98873 0.99787 1.00115 1.01171 1.01798 1.02092 1.03067 1.03544 1.04323 1.04952 1.05889 1.07816 1.08188 1.10327 1.10796 1.11115 1.12708 1.15496 1.16122 1.19441 1.21675 1.22678 1.24211 1.24398 1.25453 1.27384 1.31504 1.32220 1.34415 1.34806 1.36358 1.37192 1.37440 1.38478 1.40963 1.41579 1.42965 1.44176 1.45910 1.46153 1.46511 1.47978 1.48580 1.49936 1.50493 1.50713 1.51023 1.51924 1.52798 1.54873 1.55385 1.56060 1.56472 1.56768 1.57167 1.57416 1.58558 1.58944 1.59881 1.61183 1.61688 1.62092 1.62526 1.62880 1.64862 1.65708 1.67125 1.67593 1.69089 1.69892 1.70364 1.71163 1.73306 1.75159 1.75388 1.75635 1.77117 1.78021 1.78557 1.79878 1.80836 1.81902 1.82765 1.83208 1.83322 1.84158 1.85519 1.86335 1.88250 1.89190 1.90814 1.92702 1.92779 1.93816 1.94798 1.95292 1.96024 1.96676 1.98516 2.00819 2.01413 2.02451 2.04096 2.05168 2.05477 2.06187 2.07188 2.08338 2.10445 2.13540 2.15184 2.16544 2.17984 2.18607 2.20861 2.20872 2.22824 2.23372 2.23519 2.25155 2.26326 2.30427 2.31618 2.34001 2.35777 2.36143 2.37863 2.39869 2.40520 2.41156 2.41715 2.42197 2.45198 2.46118 2.46571 2.47383 2.48228 2.49275 2.51400 2.51728 2.52903 2.53265 2.53991 2.54219 2.55536 2.55926 2.57522 2.58112 2.59098 2.61031 2.61518 2.63785 2.64265 2.64403 2.66356 2.67263 2.68042 2.68601 2.70072 2.70783 2.71499 2.71956 2.73473 2.73747 2.75074 2.75610 2.77057 2.77869 2.78349 2.79868 2.80709 2.82213 2.83105 2.84066 2.86545 2.87306 2.88066 2.90435 2.91943 2.92909 2.94005 2.94908 2.95523 2.96051 2.97420 2.99013 3.00770 3.01734 3.02255 3.03025 3.04976 3.08522 3.11280 3.14119 3.18167 3.20678 3.21124 3.24944 3.27942 3.30130 3.35311 3.37726 3.39549 3.42106 3.44941 3.49578 3.54029 3.54845 3.58180 3.63532 3.68345 3.69660 3.77789 3.79700 3.79971 3.80072 3.80955 3.82576 3.83933 3.86569 3.87118 3.89912 3.90970 3.94332 3.96536 3.98202 4.03354 4.03598 4.04788 4.11408 4.17532 4.21480 4.25018 4.27502 4.34873 4.37725 4.43830 4.53625 4.59545 4.81545 4.85084 5.10976 5.32542 5.52066 23.61644 23.76022 23.89972 23.90466 23.91997 23.92683 23.96767 23.97745 23.99167 24.00670 24.02848 24.08685 24.09778 24.10952 24.18768 35.57180 35.60437 35.70001 35.72583 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 N N N N 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 H H H -0.061288 -0.182072 -0.220308 -0.068703 0.700976 -0.122758 -0.291579 -0.119921 -0.313688 -0.704136 -0.216121 -0.067306 -0.608603 0.578590 0.445692 -0.326640 -0.617744 -0.516245 -0.507634 0.156887 0.151953 0.179491 0.176663 0.161648 0.160319 0.159627 0.179298 0.176778 0.170164 0.155278 0.367990 0.175030 0.161547 0.174562 0.163596 0.174708 0.173948 -0.00000 -0.5120 -1.9568 0.4360 2.0691 -87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602 14.8866 -8.6501 -6.2365 -2.9939 1.6080 -0.9602 108.7173 -7.1476 -0.0201 -2.8141 -27.0059 -7.8935 -21.4138 -1.0717 2.4282 4.4661 -6027.9565 -1727.9272 -618.1469 95.3049 58.4306 -43.4732 -4.9234 11.2915 -7.9058 -1208.6262 -1157.4241 -389.9254 6.5456 -6.7046 14.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction ferimzone_E CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061722 RMSD=6.931e-09 Dipole=0.0629523,-0.4256221,0.6910545 Quadrupole=10.8303227,-6.0414722,-4.7888504,2.0177905,-2.5774922,0.7011917 PG=C01 [X(C15H18N4)] 0 -0.7558915449 0.813303649 -1.0358234812 0 0.1481048785 0.0632128615 -0.3464434661 0 1.9719932942 1.0428199096 -1.4401723655 0 2.2245854404 -0.729715839 0.1535978517 0 -2.5184678596 -0.2158620665 0.3392222545 0 -2.3788123065 0.1343725511 1.6972620568 0 -1.999805913 0.6859350426 -0.7366400541 0 -3.1558037262 -1.409154094 -0.0185314361 0 -2.8874596911 -0.7419435165 2.662468944 0 -1.7016272937 1.4193256997 2.1031082893 0 -3.6496689967 -2.2719062087 0.957588746 0 -3.5142637812 -1.9342581587 2.3029988856 0 -3.002331939 1.4880552759 -1.5114558536 0 3.3041428693 1.0717010074 -1.604062352 0 3.550973891 -0.6930195005 -0.0120463656 0 1.5006766853 0.143004633 -0.5715649319 0 4.1433551413 0.2099158905 -0.8992040847 0 3.8372781004 2.0787115593 -2.5800568705 0 4.362746869 -1.6621152196 0.7960719019 0 -3.2578293771 -1.6629406394 -1.0685269821 0 -2.791681497 -0.4818161809 3.7118662489 0 -0.6323953848 1.3947332779 1.8694208456 0 -2.1252536768 2.2779191702 1.5735189293 0 -1.806773945 1.5947381523 3.1754014749 0 -4.1364879499 -3.1969109633 0.6689744526 0 -3.8975383149 -2.5955967945 3.0726729688 0 -3.7192627857 0.824724438 -2.0079600884 0 -3.5800894919 2.1286498523 -0.8356337818 0 -2.5105716185 2.1087863326 -2.262508942 0 5.2166618451 0.2381201808 -1.0338453213 0 -0.159446732 -0.6496368275 0.3090771566 0 3.5452913879 3.0876966913 -2.2727944476 0 4.9247584207 2.0331955827 -2.6558599783 0 3.4050055705 1.9053473487 -3.5703096741 0 5.4286905061 -1.5731940028 0.5810866001 0 4.2020681961 -1.4856680829 1.8641391339 0 4.0431665713 -2.6870877313 0.5851475576 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 ferimzone_E CONF8 octanol 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 14 14 14 14 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 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 4.5500000 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 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 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 545 A 526 A 526 828 545 68 68 1349.1342204864 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 -0.0317521273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362017 0.000000 2.767224 2.341461 0.000000 3.560741 2.278278 2.397038 0.000000 2.461018 2.767423 4.991469 4.774417 0.000000 3.250319 3.250709 5.440430 4.931614 1.409411 0.000000 1.285712 2.270145 4.049384 4.543355 1.496572 2.524232 0.000000 3.425461 3.631970 5.858971 5.425850 1.399332 2.435187 2.498281 0.000000 4.543098 4.349308 6.605402 5.694523 2.410475 1.399384 3.792190 2.775778 0.000000 3.333852 3.355720 5.117820 4.882020 2.540150 1.508110 2.948041 3.823125 2.527878 0.000000 4.676127 4.645037 6.952680 6.126305 2.426790 2.819995 3.786989 1.393217 2.414201 4.328080 0.000000 5.128884 4.941900 7.278279 6.245417 2.793012 2.436268 4.289336 2.407017 1.394172 3.817346 1.393725 0.000000 2.393326 3.648655 4.994720 5.917058 2.561731 3.537952 1.499598 3.262851 4.733681 3.842087 4.544506 5.150181 0.000000 4.107742 3.543900 1.342504 2.738598 6.271919 6.638773 5.388238 7.099258 7.734891 6.238725 8.130022 8.413774 6.320882 0.000000 4.676133 3.501889 2.746973 1.337195 6.098294 6.226450 5.765215 6.744906 6.972005 6.043650 7.435209 7.537751 7.067612 2.389493 0.000000 2.399362 1.373498 1.336520 1.345937 4.136646 4.494228 3.546181 4.939418 5.522486 4.363212 5.890345 6.142293 4.792666 2.276185 2.283794 0.000000 4.938153 4.035975 2.387716 2.381801 6.789320 7.020400 6.163720 7.528260 7.938760 6.681345 8.386796 8.572672 7.284870 1.394194 1.397590 2.663752 0.000000 5.008305 4.760385 2.419028 4.238031 7.360894 7.792027 6.277704 8.223735 8.981218 7.283289 9.353993 9.695016 6.947737 1.500290 3.789346 3.638778 2.532064 0.000000 5.973608 4.695243 4.246547 2.419478 7.046380 7.034780 6.953030 7.566781 7.542920 6.926778 8.037210 8.024474 8.336225 3.788804 1.500392 3.649703 2.535073 5.066374 0.000000 3.520305 3.886052 5.900026 5.693977 2.149988 3.413590 2.685142 1.085038 3.860795 4.688433 2.151632 3.392132 3.192216 7.129133 6.958211 5.113882 7.636347 8.162428 7.845375 0.000000 5.325630 5.040762 7.180572 6.155133 3.394128 2.146807 4.666896 3.861141 1.085391 2.718577 3.395086 2.148632 5.586400 8.235993 7.358085 6.096107 8.356746 9.491454 7.815421 4.946161 0.000000 2.965427 2.700404 4.226120 3.952173 2.914240 2.160583 3.027170 4.218262 3.206186 1.094747 4.835248 4.424403 4.129847 5.259826 5.039763 3.474944 5.645960 6.343789 5.953809 4.987365 3.402728 0.000000 3.290732 3.709358 5.234046 5.475687 2.810169 2.162035 2.808378 4.146223 3.299446 1.094124 4.837781 4.494878 3.303062 6.405492 6.600004 4.722988 7.048862 7.269365 7.630363 4.877859 3.554264 1.759603 0.000000 4.410148 4.309352 5.990594 5.548535 3.439287 2.155178 4.020852 4.587424 2.625083 1.091622 4.823473 4.016270 4.838117 7.017002 6.640717 5.204471 7.343308 8.075571 7.370976 5.543371 2.360067 1.767697 1.770365 0.000000 5.515124 5.478797 7.728995 6.842216 3.407841 3.904388 4.649479 2.151855 3.400141 5.412479 1.084401 2.156732 5.290510 8.874161 8.113589 6.668703 9.089634 10.097987 8.637635 2.478713 4.294116 5.899401 5.902290 5.888093 0.000000 6.194376 5.926791 8.249561 7.034409 3.877722 3.413359 5.374077 3.393134 2.150478 4.677786 2.154019 1.084743 6.204180 9.337298 8.283455 7.065489 9.396950 10.659733 8.618968 4.292856 2.469728 5.294498 5.398112 4.684096 2.489265 0.000000 3.118774 4.277507 5.723665 6.512906 2.834430 4.000258 2.142907 3.043933 4.995924 4.617931 4.288175 5.122341 1.095680 7.039344 7.690485 5.456715 7.964175 7.681217 8.908751 2.698876 5.940023 4.988762 4.180865 5.578331 4.849083 6.127252 0.000000 3.121907 4.290078 5.689474 6.545463 2.829145 3.440315 2.142084 3.655644 4.577856 3.559209 4.752408 5.134449 1.095856 7.007159 7.713117 5.461383 7.958466 7.619898 8.951034 3.812381 5.302441 4.067537 2.818305 4.417931 5.561926 6.139556 1.758960 0.000000 2.502386 3.863190 4.680375 6.026307 3.488991 4.426676 2.147944 4.222282 5.702992 4.493146 5.554911 6.180410 1.091428 5.943063 7.046775 4.776369 7.052592 6.355858 8.415291 4.026153 6.517929 4.594590 3.859039 5.507308 6.275956 7.247004 1.781725 1.783322 0.000000 6.000186 5.117947 3.367568 3.361436 7.869158 8.072233 7.236455 8.593169 8.961030 7.687552 9.427506 9.595979 8.327203 2.162807 2.164627 3.745837 1.082086 2.771506 2.772844 8.685173 9.336683 6.631605 8.053748 8.299809 10.108434 10.390481 9.007983 8.999790 8.044821 0.000000 2.074777 1.016095 3.235324 2.390438 2.398760 2.732638 2.502838 3.108432 3.604029 3.142845 3.903073 4.108622 3.995756 4.315039 3.724543 2.039564 4.551140 5.636026 4.659669 3.539004 4.305322 2.614919 3.746171 3.995838 4.736559 5.039598 4.496075 4.553025 4.444068 5.611960 0.000000 5.020272 4.939555 2.711097 4.712142 7.382771 7.718710 6.235089 8.379024 8.966786 7.032933 9.535627 9.797716 6.783057 2.137661 4.405091 3.968103 3.244388 1.094403 5.713745 8.384585 9.418854 6.121858 6.899634 7.781797 10.351813 10.782836 7.613470 7.331866 6.134480 3.528252 5.861639 0.000000 6.031786 5.659563 3.343286 4.776784 8.332490 8.711908 7.310821 9.170647 9.849709 8.181296 10.252401 10.561632 8.027802 2.158042 4.038475 4.431867 2.649675 1.091069 5.087928 9.117883 10.315845 7.194982 8.224975 8.916803 10.977920 11.492377 8.752101 8.697975 7.446111 2.436890 6.468198 1.778100 0.000000 4.992919 4.939046 2.708314 4.712158 7.407530 8.020986 6.223234 8.163655 9.243960 7.648633 9.365882 9.854675 6.742921 2.138052 4.408407 3.965450 3.248762 1.094310 5.719208 7.961468 9.855332 6.793526 7.561848 8.530167 10.043839 10.849648 7.373187 7.504657 6.061830 3.534883 5.855161 1.761016 1.778261 0.000000 6.823403 5.605598 4.783071 3.340732 8.065865 8.069618 7.875445 8.606973 8.612867 7.881190 9.112989 9.114372 9.210435 4.035350 2.156927 4.438833 2.650062 5.085453 1.091037 8.842223 8.863826 6.870601 8.536865 8.313736 9.702413 9.707309 9.805010 9.842198 9.201896 2.435943 5.670470 5.780634 4.872147 5.781837 0.000000 6.186794 4.870352 4.720695 2.721737 7.007381 6.779408 7.067047 7.595300 7.172995 6.584050 7.942908 7.741809 8.493589 4.401685 2.138291 3.985316 3.242610 5.708656 1.094403 8.017607 7.303037 5.627502 7.367771 6.878553 8.595830 8.264147 9.114744 8.995224 8.660766 3.521244 4.705314 6.201713 5.773653 6.455039 1.777213 0.000000 6.157211 4.858345 4.722699 2.706433 7.015874 7.102060 7.045702 7.336397 7.492158 7.222845 7.713028 7.786689 8.453793 4.412175 2.138972 3.976388 3.256680 5.724836 1.094161 7.555664 7.832927 6.338099 7.979823 7.698393 8.195956 8.321715 8.905748 9.128197 8.605872 3.543313 4.678609 6.462495 5.793307 6.226197 1.777766 1.761953 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,1.4766,-.2136;.232,.231,-.1876;2.4128,1.0691,-.0326;1.9412,-1.2753,-.1967;-2.5303,.398,-.2057;-2.7482,-.3154,.9902;-1.6004,1.5702,-.2341;-3.1923,.023,-1.3801;-3.6327,-1.3994,.9625;-2.05,.0774,2.2679;-4.0642,-1.0637,-1.389;-4.2841,-1.7758,-.2113;-2.2118,2.9384,-.2914;3.7252,.7913,.0187;3.2498,-1.5449,-.1416;1.5887,.0223,-.1393;4.1943,-.5206,-.0324;4.654,1.9637,.136;3.648,-2.9902,-.2025;-3.016,.5843,-2.2918;-3.8139,-1.9541,1.8777;-.9732,-.1097,2.2048;-2.1777,1.143,2.4809;-2.4397,-.4886,3.1161;-4.5672,-1.349,-2.3063;-4.9631,-2.6217,-.204;-2.8356,3.0397,-1.1864;-2.8685,3.0972,.5713;-1.4411,3.7111,-.3037;5.2532,-.7394,.0107;-.349,-.5966,-.2874;4.4262,2.5314,1.0435;5.6989,1.6513,.1676;4.5114,2.6404,-.712;4.7318,-3.1119,-.1713;3.2071,-3.5357,.6376;3.2667,-3.4464,-1.1211; 0.6740766 0.2006856 0.1733817 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172248756 -801.706172249 1 7.980972729987e+02 -4.561798440977e+03 1.612896130310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414973044 LenY= 1414675474 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 4.1171 301.15 0.0750 0.000 68 69 0.69728 -801.554872440 2 Singlet-A 4.4282 279.99 0.3830 0.000 68 70 0.69087 68 72 -0.11110 3 Singlet-A 4.5692 271.35 0.0060 0.000 65 69 -0.15977 66 69 0.64722 66 70 -0.13476 67 69 0.16847 4 Singlet-A 4.7808 259.34 0.0017 0.000 68 71 0.69609 5 Singlet-A 4.8863 253.74 0.5327 0.000 68 70 0.10254 68 72 0.68064 6 Singlet-A 5.1060 242.82 0.0042 0.000 65 70 -0.11337 66 70 0.50268 66 72 0.31958 67 69 0.12886 67 70 0.27452 7 Singlet-A 5.1517 240.67 0.0241 0.000 65 70 -0.10519 65 71 -0.25335 65 72 0.13778 66 69 -0.12419 66 70 -0.27893 67 69 0.30055 67 70 0.38161 67 71 -0.19047 8 Singlet-A 5.2993 233.96 0.0006 0.000 65 69 0.19122 65 70 0.17694 65 71 0.13216 67 69 0.53560 67 70 -0.12801 67 71 0.16577 67 72 0.13892 68 73 -0.19175 9 Singlet-A 5.3083 233.57 0.0011 0.000 67 69 0.15225 68 73 0.66243 10 Singlet-A 5.4489 227.54 0.0107 0.000 65 69 0.42256 65 70 0.26561 65 72 0.10593 66 69 0.15372 67 69 -0.21328 67 70 0.33262 67 71 0.12547 67 72 0.10307 PT12190.600S 2024-09-11T09:40:23.000 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40131 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11591 0.12021 0.12353 0.12835 0.13144 0.13610 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17522 0.17831 0.18075 0.18506 0.18666 0.18790 0.19069 0.19508 0.19790 0.20096 0.20273 0.20564 0.20875 0.21526 0.21874 0.21981 0.22227 0.22683 0.22811 0.23175 0.23234 0.23509 0.23890 0.24243 0.24682 0.24838 0.25049 0.25445 0.25962 0.26402 0.26542 0.26793 0.27091 0.27421 0.27519 0.28146 0.28529 0.28716 0.29080 0.29884 0.29977 0.30157 0.31071 0.31277 0.31871 0.32233 0.32632 0.33055 0.33261 0.33800 0.34281 0.35265 0.35597 0.36117 0.37099 0.37178 0.37851 0.38819 0.39196 0.39757 0.40804 0.41279 0.41821 0.42609 0.42753 0.43885 0.44630 0.45224 0.46050 0.46717 0.47890 0.48308 0.48492 0.49100 0.49907 0.50492 0.52096 0.52377 0.53967 0.55157 0.55505 0.55806 0.56765 0.56851 0.57253 0.58131 0.58771 0.59193 0.59749 0.60070 0.60661 0.61072 0.61593 0.61851 0.62681 0.63416 0.63917 0.64109 0.65491 0.65786 0.66142 0.67024 0.67713 0.67997 0.68632 0.69714 0.70461 0.70895 0.71170 0.71486 0.72248 0.72325 0.73564 0.73700 0.74260 0.74667 0.74924 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81263 0.82059 0.83129 0.83599 0.84082 0.84770 0.84885 0.85473 0.86528 0.87963 0.89204 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94794 0.96144 0.96237 0.97239 0.97408 0.98120 0.98873 0.99787 1.00115 1.01171 1.01798 1.02092 1.03067 1.03544 1.04323 1.04952 1.05889 1.07816 1.08188 1.10327 1.10796 1.11115 1.12708 1.15496 1.16122 1.19441 1.21675 1.22678 1.24211 1.24398 1.25453 1.27384 1.31504 1.32220 1.34415 1.34806 1.36358 1.37192 1.37440 1.38478 1.40963 1.41579 1.42965 1.44176 1.45910 1.46153 1.46511 1.47978 1.48580 1.49936 1.50493 1.50713 1.51023 1.51924 1.52798 1.54873 1.55385 1.56060 1.56472 1.56768 1.57167 1.57416 1.58558 1.58944 1.59881 1.61183 1.61688 1.62092 1.62526 1.62880 1.64862 1.65708 1.67125 1.67593 1.69089 1.69892 1.70364 1.71163 1.73306 1.75159 1.75388 1.75635 1.77117 1.78021 1.78557 1.79878 1.80836 1.81902 1.82765 1.83208 1.83322 1.84158 1.85519 1.86335 1.88250 1.89190 1.90814 1.92702 1.92779 1.93816 1.94798 1.95292 1.96024 1.96676 1.98516 2.00819 2.01413 2.02451 2.04096 2.05168 2.05477 2.06187 2.07188 2.08338 2.10445 2.13540 2.15184 2.16544 2.17984 2.18607 2.20861 2.20872 2.22824 2.23372 2.23519 2.25155 2.26326 2.30427 2.31618 2.34001 2.35777 2.36143 2.37863 2.39869 2.40520 2.41156 2.41715 2.42197 2.45198 2.46118 2.46571 2.47383 2.48228 2.49275 2.51400 2.51728 2.52903 2.53265 2.53991 2.54219 2.55536 2.55926 2.57522 2.58112 2.59098 2.61031 2.61518 2.63785 2.64265 2.64403 2.66356 2.67263 2.68042 2.68601 2.70072 2.70783 2.71499 2.71956 2.73473 2.73747 2.75074 2.75610 2.77057 2.77869 2.78349 2.79868 2.80709 2.82213 2.83105 2.84066 2.86545 2.87306 2.88066 2.90435 2.91943 2.92909 2.94005 2.94908 2.95523 2.96051 2.97420 2.99013 3.00770 3.01734 3.02255 3.03025 3.04976 3.08522 3.11280 3.14119 3.18167 3.20678 3.21124 3.24944 3.27942 3.30130 3.35311 3.37726 3.39549 3.42106 3.44941 3.49578 3.54029 3.54845 3.58180 3.63532 3.68345 3.69660 3.77789 3.79700 3.79971 3.80072 3.80955 3.82576 3.83933 3.86569 3.87118 3.89912 3.90970 3.94332 3.96536 3.98202 4.03354 4.03598 4.04788 4.11408 4.17532 4.21480 4.25018 4.27502 4.34873 4.37725 4.43830 4.53625 4.59545 4.81545 4.85084 5.10976 5.32542 5.52066 23.61644 23.76022 23.89972 23.90466 23.91997 23.92683 23.96767 23.97745 23.99167 24.00670 24.02848 24.08685 24.09778 24.10952 24.18768 35.57180 35.60437 35.70001 35.72583 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 N N N N 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 H H H -0.061288 -0.182072 -0.220308 -0.068703 0.700976 -0.122758 -0.291579 -0.119921 -0.313688 -0.704136 -0.216121 -0.067306 -0.608603 0.578590 0.445692 -0.326640 -0.617744 -0.516245 -0.507634 0.156887 0.151953 0.179491 0.176663 0.161648 0.160319 0.159627 0.179298 0.176778 0.170164 0.155278 0.367990 0.175030 0.161547 0.174562 0.163596 0.174708 0.173948 -0.00000 -0.5120 -1.9568 0.4360 2.0691 -87.5740 -111.1107 -108.6971 -2.9939 1.6080 -0.9602 14.8866 -8.6501 -6.2365 -2.9939 1.6080 -0.9602 108.7173 -7.1476 -0.0201 -2.8141 -27.0059 -7.8935 -21.4138 -1.0717 2.4282 4.4661 -6027.9565 -1727.9272 -618.1469 95.3049 58.4306 -43.4732 -4.9234 11.2915 -7.9058 -1208.6262 -1157.4241 -389.9254 6.5456 -6.7046 14.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum ferimzone_E CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061722 RMSD=6.617e-09 PG=C01 [X(C15H18N4)] 0 -0.7558915449 0.813303649 -1.0358234812 0 0.1481048785 0.0632128615 -0.3464434661 0 1.9719932942 1.0428199096 -1.4401723655 0 2.2245854404 -0.729715839 0.1535978517 0 -2.5184678596 -0.2158620665 0.3392222545 0 -2.3788123065 0.1343725511 1.6972620568 0 -1.999805913 0.6859350426 -0.7366400541 0 -3.1558037262 -1.409154094 -0.0185314361 0 -2.8874596911 -0.7419435165 2.662468944 0 -1.7016272937 1.4193256997 2.1031082893 0 -3.6496689967 -2.2719062087 0.957588746 0 -3.5142637812 -1.9342581587 2.3029988856 0 -3.002331939 1.4880552759 -1.5114558536 0 3.3041428693 1.0717010074 -1.604062352 0 3.550973891 -0.6930195005 -0.0120463656 0 1.5006766853 0.143004633 -0.5715649319 0 4.1433551413 0.2099158905 -0.8992040847 0 3.8372781004 2.0787115593 -2.5800568705 0 4.362746869 -1.6621152196 0.7960719019 0 -3.2578293771 -1.6629406394 -1.0685269821 0 -2.791681497 -0.4818161809 3.7118662489 0 -0.6323953848 1.3947332779 1.8694208456 0 -2.1252536768 2.2779191702 1.5735189293 0 -1.806773945 1.5947381523 3.1754014749 0 -4.1364879499 -3.1969109633 0.6689744526 0 -3.8975383149 -2.5955967945 3.0726729688 0 -3.7192627857 0.824724438 -2.0079600884 0 -3.5800894919 2.1286498523 -0.8356337818 0 -2.5105716185 2.1087863326 -2.262508942 0 5.2166618451 0.2381201808 -1.0338453213 0 -0.159446732 -0.6496368275 0.3090771566 0 3.5452913879 3.0876966913 -2.2727944476 0 4.9247584207 2.0331955827 -2.6558599783 0 3.4050055705 1.9053473487 -3.5703096741 0 5.4286905061 -1.5731940028 0.5810866001 0 4.2020681961 -1.4856680829 1.8641391339 0 4.0431665713 -2.6870877313 0.5851475576 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7559,.8133,-1.0358;.1481,.0632,-.3464;1.972,1.0428,-1.4402;2.2246,-.7297,.1536;-2.5185,-.2159,.3392;-2.3788,.1344,1.6973;-1.9998,.6859,-.7366;-3.1558,-1.4092,-.0185;-2.8875,-.7419,2.6625;-1.7016,1.4193,2.1031;-3.6497,-2.2719,.9576;-3.5143,-1.9343,2.303;-3.0023,1.4881,-1.5115;3.3041,1.0717,-1.6041;3.551,-.693,-.012;1.5007,.143,-.5716;4.1434,.2099,-.8992;3.8373,2.0787,-2.5801;4.3627,-1.6621,.7961;-3.2578,-1.6629,-1.0685;-2.7917,-.4818,3.7119;-.6324,1.3947,1.8694;-2.1253,2.2779,1.5735;-1.8068,1.5947,3.1754;-4.1365,-3.1969,.669;-3.8975,-2.5956,3.0727;-3.7193,.8247,-2.008;-3.5801,2.1286,-.8356;-2.5106,2.1088,-2.2625;5.2167,.2381,-1.0338;-.1594,-.6496,.3091;3.5453,3.0877,-2.2728;4.9248,2.0332,-2.6559;3.405,1.9053,-3.5703;5.4287,-1.5732,.5811;4.2021,-1.4857,1.8641;4.0432,-2.6871,.5851; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ferimzone_E CONF8 octanol 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 14 14 14 14 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 1 1 1 14.0030740 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 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 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 4.5500000 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 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 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 1017 A 903 A 903 1300 1017 68 68 1349.1342204864 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 -0.0317521273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362017 0.000000 2.767224 2.341461 0.000000 3.560741 2.278278 2.397038 0.000000 2.461018 2.767423 4.991469 4.774417 0.000000 3.250319 3.250709 5.440430 4.931614 1.409411 0.000000 1.285712 2.270145 4.049384 4.543355 1.496572 2.524232 0.000000 3.425461 3.631970 5.858971 5.425850 1.399332 2.435187 2.498281 0.000000 4.543098 4.349308 6.605402 5.694523 2.410475 1.399384 3.792190 2.775778 0.000000 3.333852 3.355720 5.117820 4.882020 2.540150 1.508110 2.948041 3.823125 2.527878 0.000000 4.676127 4.645037 6.952680 6.126305 2.426790 2.819995 3.786989 1.393217 2.414201 4.328080 0.000000 5.128884 4.941900 7.278279 6.245417 2.793012 2.436268 4.289336 2.407017 1.394172 3.817346 1.393725 0.000000 2.393326 3.648655 4.994720 5.917058 2.561731 3.537952 1.499598 3.262851 4.733681 3.842087 4.544506 5.150181 0.000000 4.107742 3.543900 1.342504 2.738598 6.271919 6.638773 5.388238 7.099258 7.734891 6.238725 8.130022 8.413774 6.320882 0.000000 4.676133 3.501889 2.746973 1.337195 6.098294 6.226450 5.765215 6.744906 6.972005 6.043650 7.435209 7.537751 7.067612 2.389493 0.000000 2.399362 1.373498 1.336520 1.345937 4.136646 4.494228 3.546181 4.939418 5.522486 4.363212 5.890345 6.142293 4.792666 2.276185 2.283794 0.000000 4.938153 4.035975 2.387716 2.381801 6.789320 7.020400 6.163720 7.528260 7.938760 6.681345 8.386796 8.572672 7.284870 1.394194 1.397590 2.663752 0.000000 5.008305 4.760385 2.419028 4.238031 7.360894 7.792027 6.277704 8.223735 8.981218 7.283289 9.353993 9.695016 6.947737 1.500290 3.789346 3.638778 2.532064 0.000000 5.973608 4.695243 4.246547 2.419478 7.046380 7.034780 6.953030 7.566781 7.542920 6.926778 8.037210 8.024474 8.336225 3.788804 1.500392 3.649703 2.535073 5.066374 0.000000 3.520305 3.886052 5.900026 5.693977 2.149988 3.413590 2.685142 1.085038 3.860795 4.688433 2.151632 3.392132 3.192216 7.129133 6.958211 5.113882 7.636347 8.162428 7.845375 0.000000 5.325630 5.040762 7.180572 6.155133 3.394128 2.146807 4.666896 3.861141 1.085391 2.718577 3.395086 2.148632 5.586400 8.235993 7.358085 6.096107 8.356746 9.491454 7.815421 4.946161 0.000000 2.965427 2.700404 4.226120 3.952173 2.914240 2.160583 3.027170 4.218262 3.206186 1.094747 4.835248 4.424403 4.129847 5.259826 5.039763 3.474944 5.645960 6.343789 5.953809 4.987365 3.402728 0.000000 3.290732 3.709358 5.234046 5.475687 2.810169 2.162035 2.808378 4.146223 3.299446 1.094124 4.837781 4.494878 3.303062 6.405492 6.600004 4.722988 7.048862 7.269365 7.630363 4.877859 3.554264 1.759603 0.000000 4.410148 4.309352 5.990594 5.548535 3.439287 2.155178 4.020852 4.587424 2.625083 1.091622 4.823473 4.016270 4.838117 7.017002 6.640717 5.204471 7.343308 8.075571 7.370976 5.543371 2.360067 1.767697 1.770365 0.000000 5.515124 5.478797 7.728995 6.842216 3.407841 3.904388 4.649479 2.151855 3.400141 5.412479 1.084401 2.156732 5.290510 8.874161 8.113589 6.668703 9.089634 10.097987 8.637635 2.478713 4.294116 5.899401 5.902290 5.888093 0.000000 6.194376 5.926791 8.249561 7.034409 3.877722 3.413359 5.374077 3.393134 2.150478 4.677786 2.154019 1.084743 6.204180 9.337298 8.283455 7.065489 9.396950 10.659733 8.618968 4.292856 2.469728 5.294498 5.398112 4.684096 2.489265 0.000000 3.118774 4.277507 5.723665 6.512906 2.834430 4.000258 2.142907 3.043933 4.995924 4.617931 4.288175 5.122341 1.095680 7.039344 7.690485 5.456715 7.964175 7.681217 8.908751 2.698876 5.940023 4.988762 4.180865 5.578331 4.849083 6.127252 0.000000 3.121907 4.290078 5.689474 6.545463 2.829145 3.440315 2.142084 3.655644 4.577856 3.559209 4.752408 5.134449 1.095856 7.007159 7.713117 5.461383 7.958466 7.619898 8.951034 3.812381 5.302441 4.067537 2.818305 4.417931 5.561926 6.139556 1.758960 0.000000 2.502386 3.863190 4.680375 6.026307 3.488991 4.426676 2.147944 4.222282 5.702992 4.493146 5.554911 6.180410 1.091428 5.943063 7.046775 4.776369 7.052592 6.355858 8.415291 4.026153 6.517929 4.594590 3.859039 5.507308 6.275956 7.247004 1.781725 1.783322 0.000000 6.000186 5.117947 3.367568 3.361436 7.869158 8.072233 7.236455 8.593169 8.961030 7.687552 9.427506 9.595979 8.327203 2.162807 2.164627 3.745837 1.082086 2.771506 2.772844 8.685173 9.336683 6.631605 8.053748 8.299809 10.108434 10.390481 9.007983 8.999790 8.044821 0.000000 2.074777 1.016095 3.235324 2.390438 2.398760 2.732638 2.502838 3.108432 3.604029 3.142845 3.903073 4.108622 3.995756 4.315039 3.724543 2.039564 4.551140 5.636026 4.659669 3.539004 4.305322 2.614919 3.746171 3.995838 4.736559 5.039598 4.496075 4.553025 4.444068 5.611960 0.000000 5.020272 4.939555 2.711097 4.712142 7.382771 7.718710 6.235089 8.379024 8.966786 7.032933 9.535627 9.797716 6.783057 2.137661 4.405091 3.968103 3.244388 1.094403 5.713745 8.384585 9.418854 6.121858 6.899634 7.781797 10.351813 10.782836 7.613470 7.331866 6.134480 3.528252 5.861639 0.000000 6.031786 5.659563 3.343286 4.776784 8.332490 8.711908 7.310821 9.170647 9.849709 8.181296 10.252401 10.561632 8.027802 2.158042 4.038475 4.431867 2.649675 1.091069 5.087928 9.117883 10.315845 7.194982 8.224975 8.916803 10.977920 11.492377 8.752101 8.697975 7.446111 2.436890 6.468198 1.778100 0.000000 4.992919 4.939046 2.708314 4.712158 7.407530 8.020986 6.223234 8.163655 9.243960 7.648633 9.365882 9.854675 6.742921 2.138052 4.408407 3.965450 3.248762 1.094310 5.719208 7.961468 9.855332 6.793526 7.561848 8.530167 10.043839 10.849648 7.373187 7.504657 6.061830 3.534883 5.855161 1.761016 1.778261 0.000000 6.823403 5.605598 4.783071 3.340732 8.065865 8.069618 7.875445 8.606973 8.612867 7.881190 9.112989 9.114372 9.210435 4.035350 2.156927 4.438833 2.650062 5.085453 1.091037 8.842223 8.863826 6.870601 8.536865 8.313736 9.702413 9.707309 9.805010 9.842198 9.201896 2.435943 5.670470 5.780634 4.872147 5.781837 0.000000 6.186794 4.870352 4.720695 2.721737 7.007381 6.779408 7.067047 7.595300 7.172995 6.584050 7.942908 7.741809 8.493589 4.401685 2.138291 3.985316 3.242610 5.708656 1.094403 8.017607 7.303037 5.627502 7.367771 6.878553 8.595830 8.264147 9.114744 8.995224 8.660766 3.521244 4.705314 6.201713 5.773653 6.455039 1.777213 0.000000 6.157211 4.858345 4.722699 2.706433 7.015874 7.102060 7.045702 7.336397 7.492158 7.222845 7.713028 7.786689 8.453793 4.412175 2.138972 3.976388 3.256680 5.724836 1.094161 7.555664 7.832927 6.338099 7.979823 7.698393 8.195956 8.321715 8.905748 9.128197 8.605872 3.543313 4.678609 6.462495 5.793307 6.226197 1.777766 1.761953 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,1.4766,-.2136;.232,.231,-.1876;2.4128,1.0691,-.0326;1.9412,-1.2753,-.1967;-2.5303,.398,-.2057;-2.7482,-.3154,.9902;-1.6004,1.5702,-.2341;-3.1923,.023,-1.3801;-3.6327,-1.3994,.9625;-2.05,.0774,2.2679;-4.0642,-1.0637,-1.389;-4.2841,-1.7758,-.2113;-2.2118,2.9384,-.2914;3.7252,.7913,.0187;3.2498,-1.5449,-.1416;1.5887,.0223,-.1393;4.1943,-.5206,-.0324;4.654,1.9637,.136;3.648,-2.9902,-.2025;-3.016,.5843,-2.2918;-3.8139,-1.9541,1.8777;-.9732,-.1097,2.2048;-2.1777,1.143,2.4809;-2.4397,-.4886,3.1161;-4.5672,-1.349,-2.3063;-4.9631,-2.6217,-.204;-2.8356,3.0397,-1.1864;-2.8685,3.0972,.5713;-1.4411,3.7111,-.3037;5.2532,-.7394,.0107;-.349,-.5966,-.2874;4.4262,2.5314,1.0435;5.6989,1.6513,.1676;4.5114,2.6404,-.712;4.7318,-3.1119,-.1713;3.2071,-3.5357,.6376;3.2667,-3.4464,-1.1211; 0.6740766 0.2006856 0.1733817 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= 903 RedAO= T EigKep= 1.26D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.48D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.711368855883 -801.760696304195 -0.049327448312 -801.760748285559 -0.000051981364 -801.760887878578 -0.000139593019 -801.760892374871 -0.000004496293 -801.760894917391 -0.000002542520 -801.760895017979 -0.000000100588 -801.760895033916 -0.000000015938 -801.760895035529 -0.000000001613 -801.760895035629 -0.000000000100 -801.760895035817 -0.000000000188 -801.760895036 11 7.978628926513e+02 -4.561843870843e+03 1.613121217736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413491456 LenY= 1412456150 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. PT11061.700S 2024-09-11T10:03:32.000 -14.36484 -14.34724 -14.30691 -14.30386 -10.27397 -10.22639 -10.22580 -10.21722 -10.18982 -10.18631 -10.17851 -10.17551 -10.17407 -10.17328 -10.16577 -10.16293 -10.16225 -10.16106 -10.16024 -1.03236 -0.97645 -0.89319 -0.87464 -0.85252 -0.78991 -0.77540 -0.75647 -0.74106 -0.72083 -0.70023 -0.68721 -0.63400 -0.63063 -0.61074 -0.59360 -0.56776 -0.53250 -0.52960 -0.51213 -0.48015 -0.47628 -0.46986 -0.45921 -0.43919 -0.42618 -0.42492 -0.41890 -0.41566 -0.41249 -0.40620 -0.40408 -0.40008 -0.39168 -0.38760 -0.38535 -0.37303 -0.36749 -0.36033 -0.35150 -0.34557 -0.31848 -0.29902 -0.28852 -0.28425 -0.26063 -0.25511 -0.25187 -0.21714 -0.04022 -0.03081 -0.01769 -0.01510 0.00172 0.01131 0.01697 0.01922 0.02314 0.02668 0.03366 0.04049 0.04090 0.04510 0.04890 0.04979 0.05519 0.06121 0.06645 0.06864 0.07045 0.07558 0.07667 0.07946 0.08557 0.08640 0.09416 0.09653 0.10232 0.10606 0.10916 0.11141 0.11416 0.11932 0.12177 0.12616 0.12978 0.13465 0.13813 0.14057 0.14324 0.14731 0.15278 0.15369 0.15776 0.16077 0.16419 0.16936 0.17068 0.17455 0.17837 0.18235 0.18314 0.18616 0.18821 0.19029 0.19376 0.19679 0.19869 0.20009 0.20266 0.20895 0.21147 0.21439 0.21688 0.22069 0.22167 0.22409 0.22601 0.22874 0.23240 0.23418 0.24031 0.24164 0.24468 0.24781 0.25191 0.25409 0.25656 0.25937 0.26251 0.26602 0.26628 0.27107 0.27325 0.27987 0.28764 0.28855 0.29003 0.29033 0.29818 0.30024 0.30519 0.31038 0.31267 0.31683 0.31910 0.32733 0.32906 0.33551 0.33680 0.33849 0.34164 0.34614 0.34620 0.34859 0.35263 0.35844 0.36052 0.36314 0.37130 0.37550 0.37881 0.38121 0.38270 0.38893 0.39725 0.40228 0.40447 0.40708 0.41506 0.41876 0.42985 0.43322 0.43802 0.44140 0.44403 0.44732 0.45576 0.45829 0.46516 0.47122 0.47683 0.48083 0.48463 0.48798 0.49076 0.50339 0.50625 0.50751 0.51347 0.51781 0.52058 0.53079 0.53722 0.53824 0.54216 0.54625 0.55592 0.55892 0.56326 0.56553 0.57094 0.57413 0.57710 0.58004 0.58492 0.58670 0.58831 0.59459 0.59878 0.60302 0.60558 0.60674 0.61195 0.61474 0.62153 0.62327 0.62358 0.63099 0.63919 0.63987 0.64518 0.64748 0.64953 0.65468 0.65948 0.66173 0.66523 0.67044 0.67697 0.67861 0.68097 0.68459 0.68997 0.69828 0.70124 0.70513 0.71153 0.71203 0.71638 0.72470 0.73179 0.73386 0.73842 0.74074 0.74387 0.74671 0.74990 0.75572 0.75781 0.76093 0.76343 0.77030 0.77334 0.77825 0.78285 0.79006 0.79348 0.79554 0.80518 0.80680 0.81659 0.81729 0.81984 0.82654 0.83884 0.84154 0.85162 0.85388 0.86738 0.87221 0.87868 0.88545 0.89084 0.89189 0.89958 0.90996 0.91168 0.91775 0.92852 0.93300 0.93952 0.94562 0.94907 0.95655 0.95878 0.96299 0.97041 0.98083 0.98540 0.98849 0.99537 1.00170 1.00873 1.01180 1.02211 1.02795 1.03675 1.03907 1.04062 1.04299 1.04864 1.05863 1.06539 1.07030 1.07839 1.08448 1.08689 1.09786 1.10372 1.11072 1.11626 1.12157 1.13061 1.13437 1.13771 1.14173 1.14903 1.15574 1.16055 1.16583 1.17221 1.18068 1.18159 1.18288 1.18667 1.19155 1.19573 1.19977 1.20841 1.21275 1.21670 1.22529 1.23301 1.23546 1.24393 1.24882 1.25171 1.25712 1.26038 1.26555 1.27246 1.27650 1.27795 1.28701 1.29302 1.30128 1.30412 1.31201 1.31275 1.32182 1.32832 1.33274 1.33512 1.34113 1.34917 1.35872 1.36410 1.37309 1.38021 1.38491 1.38935 1.39955 1.40589 1.40887 1.41689 1.41959 1.42454 1.42762 1.43783 1.44027 1.44245 1.44731 1.45538 1.45807 1.46395 1.47878 1.48912 1.49371 1.49776 1.50062 1.51404 1.52367 1.52998 1.53794 1.54566 1.54985 1.55239 1.55786 1.56236 1.56543 1.57380 1.58099 1.59167 1.59488 1.60236 1.60657 1.62410 1.62873 1.63828 1.65229 1.65960 1.66540 1.67600 1.69060 1.70567 1.71387 1.71480 1.72096 1.73316 1.73685 1.74633 1.75625 1.76511 1.77297 1.78637 1.80854 1.82348 1.82937 1.83648 1.84714 1.85918 1.86282 1.87289 1.88965 1.89328 1.89559 1.90444 1.91220 1.91964 1.93717 1.94201 1.95633 1.95996 1.96795 1.97299 1.99108 1.99541 2.00994 2.01923 2.02869 2.04813 2.05070 2.06345 2.06765 2.06964 2.07599 2.07803 2.08025 2.09702 2.10080 2.10720 2.11298 2.13162 2.13531 2.15343 2.16110 2.17641 2.18212 2.18715 2.20582 2.21966 2.23995 2.24802 2.26964 2.28490 2.29004 2.29962 2.31836 2.35527 2.35870 2.37110 2.38947 2.40183 2.40517 2.41673 2.43200 2.44590 2.45846 2.48071 2.48425 2.50478 2.51991 2.52655 2.53975 2.54711 2.56945 2.58710 2.60236 2.61682 2.62167 2.63247 2.64467 2.66471 2.67370 2.69147 2.70338 2.71171 2.71864 2.72346 2.76878 2.77288 2.78086 2.79295 2.79625 2.79838 2.80073 2.81000 2.81990 2.82816 2.83259 2.83840 2.84590 2.84974 2.85659 2.86342 2.86693 2.87315 2.87705 2.89048 2.89571 2.90192 2.91178 2.91753 2.92076 2.92715 2.92861 2.93634 2.94354 2.94728 2.96239 2.97257 2.98565 2.99381 2.99818 3.00287 3.01014 3.01657 3.02625 3.03814 3.05707 3.06149 3.07324 3.07883 3.09322 3.10085 3.10436 3.13705 3.14456 3.16012 3.17647 3.18316 3.18665 3.18976 3.19726 3.20888 3.21154 3.22583 3.23117 3.24357 3.24851 3.25205 3.25721 3.26659 3.27195 3.28150 3.29149 3.29805 3.30297 3.31419 3.31969 3.32520 3.33353 3.33608 3.34081 3.35172 3.35485 3.36935 3.38216 3.39098 3.39646 3.40100 3.41613 3.42534 3.43437 3.45385 3.46112 3.46354 3.47373 3.47567 3.47852 3.48641 3.49563 3.51632 3.52301 3.53812 3.54070 3.55313 3.55686 3.57512 3.58082 3.59127 3.59579 3.62078 3.63137 3.64332 3.66024 3.66885 3.67882 3.68603 3.69404 3.69668 3.71471 3.72521 3.72972 3.75802 3.76825 3.78537 3.79136 3.79851 3.81295 3.82607 3.84843 3.85192 3.86803 3.88967 3.89416 3.89818 3.90080 3.92132 3.95250 3.95985 3.97601 3.98730 3.99213 4.01521 4.03546 4.05341 4.05374 4.07630 4.08780 4.09482 4.11460 4.11831 4.12724 4.14137 4.15908 4.16366 4.16826 4.18361 4.20777 4.21677 4.23962 4.25077 4.25558 4.25632 4.26662 4.27536 4.28479 4.28744 4.29472 4.30184 4.30829 4.30976 4.31386 4.32453 4.32702 4.33193 4.34202 4.34792 4.35102 4.35801 4.36483 4.37370 4.37801 4.38258 4.38509 4.39153 4.39940 4.41326 4.42070 4.43283 4.43876 4.45056 4.45322 4.45729 4.46728 4.48053 4.48236 4.48846 4.50976 4.51273 4.52037 4.52961 4.53402 4.54104 4.54383 4.56232 4.59441 4.60636 4.60971 4.61722 4.62766 4.63544 4.63788 4.65828 4.66641 4.68945 4.71547 4.72024 4.74561 4.75528 4.78149 4.78756 4.79925 4.80616 4.82397 4.83872 4.84231 4.88262 4.90375 4.92182 4.93109 4.99439 5.00541 5.01356 5.03181 5.05306 5.08074 5.13407 5.22186 5.22708 5.26691 5.29846 5.33675 5.35250 5.38154 5.40837 5.44972 5.47380 5.59302 5.65601 5.71324 5.75661 5.76628 5.77353 5.77935 5.78227 5.80185 5.81647 5.83153 5.83890 5.84798 5.88296 5.92200 5.94637 5.95456 5.97853 6.03554 6.05319 6.13891 6.19902 6.25165 6.28967 6.55571 6.60318 6.76206 7.02839 7.09989 7.12422 7.12622 7.15310 7.16395 7.19525 7.20654 7.21641 7.22264 7.24594 7.29749 7.30856 7.31772 7.32607 7.33364 7.34805 7.35501 7.36364 7.37368 7.38610 7.40081 7.42508 7.43018 7.43635 7.44547 7.44729 7.45115 7.47053 7.49068 7.51344 7.53292 7.54486 7.55701 7.58717 7.61221 7.64040 7.65877 7.66964 7.69308 7.69540 7.77832 7.79418 7.84210 7.85297 7.87503 7.89790 7.91821 7.94139 7.95428 7.96824 7.98868 7.99520 8.05707 8.06442 8.07300 8.08933 8.10230 8.10447 8.13733 8.21542 8.23626 8.28950 8.31125 8.32114 8.33080 8.35854 8.37399 8.45652 8.47642 8.49396 8.51516 8.60612 8.62578 8.82727 9.39017 10.17202 10.38799 10.41546 10.43317 10.44022 10.51774 10.54457 10.58692 10.68750 10.73000 10.77836 10.87692 10.93201 11.04032 11.10547 11.24913 11.34699 11.53365 11.70555 11.86908 24.03052 24.37544 24.41834 24.43417 24.44566 24.61266 24.95399 24.97211 25.09895 25.18607 25.20314 25.35326 25.39826 25.56567 25.77413 36.13644 36.30287 36.33497 36.37818 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 N N N N 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 H H H -0.880035 -0.248025 -1.125928 -1.008499 0.509589 0.850839 0.625729 -0.415946 -0.600974 -0.773105 -0.359433 -0.306901 -0.575599 0.674430 0.626036 1.241403 -0.723274 -0.234741 -0.293838 0.149078 0.139839 0.201576 0.185384 0.147717 0.153563 0.151913 0.174163 0.180246 0.151301 0.135425 0.297756 0.166433 0.143608 0.165646 0.143331 0.166506 0.164787 -0.00000 -0.5740 -1.8767 0.4340 2.0099 -87.8807 -110.8771 -108.6197 -3.0980 1.5149 -0.9437 14.5784 -8.4179 -6.1605 -3.0980 1.5149 -0.9437 106.3491 -6.6452 -0.1794 -2.6058 -25.7985 -7.4240 -20.5599 -0.9345 2.3252 4.3994 -6032.5117 -1728.4803 -619.5918 89.9906 55.4718 -44.0131 -4.9839 10.7776 -7.8180 -1211.6317 -1157.0111 -389.8157 6.2450 -6.5029 13.4554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-11T00:00:00.000 0 Single Point ferimzone_E CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.760895 RMSD=3.777e-09 Dipole=0.0301523,-0.4081968,0.6765796 Quadrupole=10.6719338,-5.9531354,-4.7187984,1.8601372,-2.4785168,0.6904186 PG=C01 [X(C15H18N4)] 0 -0.7558915449 0.813303649 -1.0358234812 0 0.1481048785 0.0632128615 -0.3464434661 0 1.9719932942 1.0428199096 -1.4401723655 0 2.2245854404 -0.729715839 0.1535978517 0 -2.5184678596 -0.2158620665 0.3392222545 0 -2.3788123065 0.1343725511 1.6972620568 0 -1.999805913 0.6859350426 -0.7366400541 0 -3.1558037262 -1.409154094 -0.0185314361 0 -2.8874596911 -0.7419435165 2.662468944 0 -1.7016272937 1.4193256997 2.1031082893 0 -3.6496689967 -2.2719062087 0.957588746 0 -3.5142637812 -1.9342581587 2.3029988856 0 -3.002331939 1.4880552759 -1.5114558536 0 3.3041428693 1.0717010074 -1.604062352 0 3.550973891 -0.6930195005 -0.0120463656 0 1.5006766853 0.143004633 -0.5715649319 0 4.1433551413 0.2099158905 -0.8992040847 0 3.8372781004 2.0787115593 -2.5800568705 0 4.362746869 -1.6621152196 0.7960719019 0 -3.2578293771 -1.6629406394 -1.0685269821 0 -2.791681497 -0.4818161809 3.7118662489 0 -0.6323953848 1.3947332779 1.8694208456 0 -2.1252536768 2.2779191702 1.5735189293 0 -1.806773945 1.5947381523 3.1754014749 0 -4.1364879499 -3.1969109633 0.6689744526 0 -3.8975383149 -2.5955967945 3.0726729688 0 -3.7192627857 0.824724438 -2.0079600884 0 -3.5800894919 2.1286498523 -0.8356337818 0 -2.5105716185 2.1087863326 -2.262508942 0 5.2166618451 0.2381201808 -1.0338453213 0 -0.159446732 -0.6496368275 0.3090771566 0 3.5452913879 3.0876966913 -2.2727944476 0 4.9247584207 2.0331955827 -2.6558599783 0 3.4050055705 1.9053473487 -3.5703096741 0 5.4286905061 -1.5731940028 0.5810866001 0 4.2020681961 -1.4856680829 1.8641391339 0 4.0431665713 -2.6870877313 0.5851475576