Gaussian 16 GINC-NODE03 DANIEL452 otimização de geometria e frequência do hdch3_teste_solvente EM64L-G16RevC.01 22-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 74 74 369 (5D, 7F) def2SVP 102 102 C1[X(C16H15N3O2)] C1[X(C16H15N3O2)] RM06L def2SVP FOpt #p opt freq scrf=(smd,solvent=2-methyl-1-propanol) def2svp gfinput iop(6/7=3) m06l scf=(tight,save) 266.1900999999999 0 1 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5568,.136,.1056;3.2283,.1029,1.2941;1.4247,1.1376,-.5514;1.4337,1.6552,.4187;1.1105,1.8731,-1.3052;.4224,.0044,-.5;.6893,-.7145,.2931;.3886,-.54,-1.4598;-1.9203,-.2157,-.1141;-3.1568,.4281,.1413;-1.8899,-1.6091,-.2331;-4.3318,-.3292,.271;-3.0683,-2.3408,-.1011;-.9489,-2.1246,-.4263;-4.2895,-1.7124,.1496;-3.0266,-3.4284,-.197;-3.1897,1.844,.2618;-3.2295,3.0059,.3619;4.7378,-.3752,-.347;2.7549,.6879,-.8592;5.0232,-.1579,-1.2955;3.0009,.5612,-1.8351;-.8497,.5841,-.2257;-5.2729,.1879,.4674;-5.2043,-2.2986,.25;5.7741,-.8314,.5906;7.0968,-.9522,.1635;5.435,-1.1435,1.9071;8.08,-1.3855,1.0527;7.3636,-.7068,-.8747;6.4187,-1.5761,2.7969;4.3926,-1.0482,2.2439;7.741,-1.6973,2.3699;9.1225,-1.4813,.716;6.1511,-1.8217,3.835;8.5164,-2.0389,3.0708; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-3346022.inp" -scrdir="/scratch/local/" chk=HD-C6H5.chk mem=16GB nprocshared=8 #p opt freq scrf=(smd,solvent=2-methyl-1-propanol) def2svp gfinput iop 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=43,7=101,11=2,24=10,25=1,30=1,70=32201,71=1,72=66,74=-53/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=66/2 6/7=3,8=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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=66,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,36=1,38=5,53=66/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=3,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 otimização de geometria e frequência do hdch3_teste_solvente 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 12 16 12 1 1 12 1 1 12 12 12 12 12 1 12 1 12 14 14 14 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 1 0 0 0 0 0 1 0 1 0 2 2 2 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/ohpc/pub/apps/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 1 1 1 3 3 3 3 6 6 6 9 9 9 10 10 11 11 12 12 13 13 15 17 19 19 20 26 26 27 27 28 28 29 29 31 31 33 2 19 20 4 5 6 20 7 8 23 10 11 23 12 17 13 14 15 24 15 16 25 18 21 26 22 27 28 29 30 31 32 33 34 33 35 36 1.2335 1.3642 1.3705 1.0996 1.099 1.5137 1.4375 1.1031 1.1039 1.4247 1.4172 1.3988 1.3409 1.4039 1.4214 1.3933 1.0903 1.3891 1.0916 1.3961 1.0927 1.0912 1.1669 1.0141 1.47 1.0143 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 19 4 4 4 5 5 6 3 3 3 7 7 8 10 10 11 9 9 12 9 9 13 10 10 15 11 11 15 12 12 13 1 1 21 1 1 3 6 19 19 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 19 20 20 5 6 20 6 20 20 7 8 23 8 23 23 11 23 23 12 17 17 13 14 14 15 24 24 15 16 16 13 25 25 21 26 26 3 22 22 9 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 122.691 122.227 115.0817 107.0075 109.1379 109.1801 109.5712 109.0907 112.6914 110.6156 111.0983 107.046 108.1251 110.0432 109.919 119.1259 116.142 124.7321 120.1226 119.2077 120.6697 119.7838 120.3191 119.897 120.2331 118.8583 120.9086 121.3589 118.8246 119.8165 119.3757 120.0937 120.5306 118.2706 120.9996 117.6882 121.1072 119.015 118.0003 119.0921 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 10 10 17 17 18 18 1 1 -1 -2 180.6301 estimate D2E/DX2|estimate D2E/DX2 180.0559 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 20 20 2 2 19 19 4 4 4 5 5 5 20 20 20 4 4 5 5 6 6 3 7 8 11 11 23 23 10 10 23 23 10 11 9 9 17 17 9 9 14 14 10 10 24 24 11 11 16 16 1 1 21 21 19 19 28 28 19 19 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 23 23 23 10 10 10 10 11 11 11 11 23 23 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 21 26 21 26 3 22 3 22 7 8 23 7 8 23 7 8 23 1 22 1 22 1 22 9 9 9 12 17 12 17 13 14 13 14 6 6 15 24 15 24 15 16 15 16 13 25 13 25 12 25 12 25 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -168.4121 -8.5893 11.7855 171.6083 -6.3661 -170.4578 173.4373 9.3456 -59.7849 -179.8778 60.1056 -176.6548 63.2524 -56.7642 61.684 -58.4088 -178.4254 41.4593 -154.2927 158.0813 -37.6708 -79.9856 84.2623 -179.3247 -59.0679 59.9067 -0.0473 -179.97 179.8857 -0.0369 0.061 -179.8065 -179.8659 0.2666 -179.175 0.7539 -0.0149 -179.9862 179.9066 -0.0646 -0.0133 179.9905 179.8548 -0.1414 0.0628 -179.9541 -179.9665 0.0166 -0.0493 179.9676 179.9468 -0.0362 -159.9309 20.0638 0.0053 -180.0 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 390 A 369 A 630 390 1449.4436381557 36 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00137 0.00443 0.00665 0.00897 0.01266 0.01483 0.01955 0.01997 0.02092 0.02112 0.02124 0.02131 0.02140 0.02146 0.02149 0.02154 0.02156 0.02158 0.02160 0.02166 0.02173 0.02188 0.02195 0.02317 0.02524 0.02600 0.04391 0.04961 0.05530 0.05633 0.05805 0.05905 0.08119 0.09569 0.11168 0.12896 0.13696 0.15786 0.15990 0.16000 0.16000 0.16001 0.16002 0.16011 0.16033 0.16148 0.16207 0.16614 0.21817 0.21969 0.21985 0.22004 0.22083 0.22113 0.22504 0.23351 0.24013 0.24495 0.25008 0.25146 0.27192 0.29828 0.31005 0.33244 0.33335 0.33396 0.33714 0.33730 0.33733 0.33763 0.33794 0.33912 0.34271 0.34507 0.34629 0.34677 0.36637 0.39017 0.40073 0.40716 0.41168 0.41839 0.42262 0.43308 0.43422 0.45192 0.45273 0.45444 0.45510 0.45910 0.46479 0.46809 0.47085 0.47503 0.48361 0.50638 0.53019 0.57268 0.62206 0.90357 1.23393 -5.26567362e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.32075 2.60721 2.58091 2.07773 2.07590 2.86033 2.71813 2.08487 2.08575 2.69038 2.67785 2.64318 2.53461 2.65300 2.68625 2.63322 2.06043 2.62513 2.06268 2.63814 2.06485 2.06208 2.20503 1.91858 2.63791 1.91696 2.65976 2.65632 2.62699 2.06708 2.63515 2.05450 2.63804 2.06567 2.63453 2.06623 2.06415 2.16957 2.13423 1.97931 1.86906 1.90656 1.90759 1.91328 1.90102 1.96391 1.93275 1.93822 1.86472 1.88714 1.92109 1.92024 2.07981 2.02586 2.17752 2.09643 2.07994 2.10681 2.09001 2.10061 2.09256 2.09817 2.07472 2.11030 2.11819 2.07394 2.09106 2.08376 2.09587 2.10356 2.03258 2.25063 1.99985 2.11586 2.09413 2.06455 2.07862 2.04209 2.16977 2.07132 2.10875 2.07922 2.09522 2.08987 2.09344 2.09987 2.10313 2.08063 2.09943 2.12012 2.07039 2.09268 2.07319 2.10458 2.10542 3.15242 3.14222 -3.11883 0.00477 0.01016 3.13375 -0.04374 -3.04203 3.11017 0.11188 -1.04988 3.13639 1.04221 -3.09289 1.09338 -1.00080 1.07202 -1.02489 -3.11907 0.67374 -2.60879 2.71036 -0.57217 -1.44758 1.55308 -3.13802 -1.03845 1.03947 0.00036 -3.14039 3.14120 0.00044 -0.00038 -3.13958 -3.14115 0.00284 -3.13567 0.00512 -0.00037 3.14125 3.14037 -0.00120 0.00043 -3.14051 3.13964 -0.00130 0.00040 3.14134 -3.14122 -0.00028 -0.00044 -3.14137 3.14049 -0.00044 -3.13932 0.00199 -0.01544 3.12587 3.14041 -0.00039 -0.00092 3.14147 -3.14093 -0.00142 0.00037 3.13988 0.00056 -3.14073 3.14135 0.00005 0.00054 3.14086 -3.13896 0.00136 0.00035 -3.14086 -3.14154 0.00044 -0.00090 3.14030 -3.14121 -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 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00010 0.00006 0.00010 0.00006 0.00004 0.00000 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00007 0.00004 0.00007 0.00003 0.00006 -0.00004 -0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 0.00013 0.00007 0.00009 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00017 0.00019 0.00017 0.00020 0.00019 0.00029 0.00005 0.00027 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00027 -0.00005 -0.00027 -0.00004 -0.00025 -0.00002 -0.00010 -0.00011 -0.00010 0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00013 0.00015 -0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00014 -0.00016 -0.00016 -0.00018 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00015 0.00029 0.00023 0.00030 0.00024 0.00033 0.00006 0.00031 0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00002 0.00003 0.00003 -0.00024 0.00002 -0.00023 0.00003 -0.00023 0.00004 -0.00014 -0.00015 -0.00014 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00015 0.00018 -0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00009 -0.00009 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 2.32075 2.60721 2.58090 2.07773 2.07591 2.86034 2.71814 2.08487 2.08575 2.69038 2.67785 2.64318 2.53461 2.65300 2.68625 2.63322 2.06043 2.62513 2.06268 2.63814 2.06485 2.06208 2.20503 1.91858 2.63791 1.91695 2.65978 2.65633 2.62698 2.06708 2.63514 2.05450 2.63805 2.06568 2.63453 2.06623 2.06415 2.16955 2.13423 1.97933 1.86907 1.90656 1.90757 1.91328 1.90104 1.96391 1.93273 1.93822 1.86473 1.88715 1.92110 1.92025 2.07980 2.02586 2.17753 2.09643 2.07994 2.10682 2.09001 2.10062 2.09255 2.09817 2.07471 2.11030 2.11820 2.07394 2.09105 2.08376 2.09587 2.10355 2.03259 2.25062 1.99985 2.11586 2.09414 2.06458 2.07864 2.04210 2.16978 2.07131 2.10876 2.07920 2.09523 2.08987 2.09342 2.09990 2.10313 2.08063 2.09943 2.12012 2.07039 2.09267 2.07318 2.10458 2.10542 3.15248 3.14207 -3.11854 0.00500 0.01046 3.13400 -0.04341 -3.04197 3.11049 0.11192 -1.04983 3.13645 1.04226 -3.09285 1.09344 -1.00075 1.07205 -1.02486 -3.11904 0.67350 -2.60877 2.71013 -0.57214 -1.44780 1.55311 -3.13816 -1.03859 1.03933 0.00038 -3.14040 3.14123 0.00046 -0.00040 -3.13959 -3.14119 0.00280 -3.13551 0.00530 -0.00037 3.14125 3.14039 -0.00118 0.00043 -3.14050 3.13963 -0.00129 0.00039 3.14133 -3.14123 -0.00029 -0.00042 -3.14136 3.14050 -0.00044 -3.13935 0.00196 -0.01553 3.12578 3.14040 -0.00039 -0.00092 3.14148 -3.14094 -0.00144 0.00036 3.13986 0.00058 -3.14072 3.14136 0.00006 0.00055 3.14087 -3.13894 0.00137 0.00033 -3.14087 -3.14156 0.00043 -0.00090 3.14030 -3.14120 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000987 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.130774e-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 1 1 1 3 3 3 3 6 6 6 9 9 9 10 10 11 11 12 12 13 13 15 17 19 19 20 26 26 27 27 28 28 29 29 31 31 33 2 19 20 4 5 6 20 7 8 23 10 11 23 12 17 13 14 15 24 15 16 25 18 21 26 22 27 28 29 30 31 32 33 34 33 35 36 1.2281 1.3797 1.3658 1.0995 1.0985 1.5136 1.4384 1.1033 1.1037 1.4237 1.4171 1.3987 1.3413 1.4039 1.4215 1.3934 1.0903 1.3892 1.0915 1.396 1.0927 1.0912 1.1669 1.0153 1.3959 1.0144 1.4075 1.4057 1.3901 1.0938 1.3945 1.0872 1.396 1.0931 1.3941 1.0934 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 19 4 4 4 5 5 6 3 3 3 7 7 8 10 10 11 9 9 12 9 9 13 10 10 15 11 11 15 12 12 13 1 1 21 1 1 3 6 19 19 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 19 20 20 5 6 20 6 20 20 7 8 23 8 23 23 11 23 23 12 17 17 13 14 14 15 24 24 15 16 16 13 25 25 21 26 26 3 22 22 9 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 124.3074 122.2826 113.4059 107.0894 109.2377 109.2969 109.623 108.9205 112.524 110.7382 111.052 106.8409 108.1254 110.0705 110.0219 119.1642 116.0732 124.7625 120.1164 119.172 120.7116 119.7489 120.3563 119.8947 120.2164 118.8724 120.9111 121.3635 118.8278 119.8087 119.3905 120.0846 120.5248 116.4585 128.9514 114.583 121.2301 119.985 118.2898 119.0963 117.0034 124.3187 118.6779 120.8225 119.1304 120.0471 119.7407 119.9453 120.3139 120.5003 119.2113 120.2884 121.4737 118.6247 119.9015 118.785 120.5835 120.6315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 10 17 18 1 -1 180.6206 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 20 20 2 2 19 19 4 4 4 5 5 5 20 20 20 4 4 5 5 6 6 3 7 8 11 11 23 23 10 10 23 23 10 11 9 9 17 17 9 9 14 14 10 10 24 24 11 11 16 16 1 1 21 21 19 19 28 28 19 19 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 23 23 23 10 10 10 10 11 11 11 11 23 23 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 21 26 21 26 3 22 3 22 7 8 23 7 8 23 7 8 23 1 22 1 22 1 22 9 9 9 12 17 12 17 13 14 13 14 6 6 15 24 15 24 15 16 15 16 13 25 13 25 12 25 12 25 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 -178.696 0.273 0.5819 179.5509 -2.5059 -174.2954 178.1997 6.4102 -60.1538 179.7019 59.7142 -177.2094 62.6463 -57.3413 61.4225 -58.7218 -178.7095 38.6025 -149.4728 155.2921 -32.7832 -82.9401 88.9847 -179.7954 -59.4986 59.557 0.0206 -179.9312 179.9772 0.0255 -0.022 -179.8849 -179.9746 0.1626 -179.6604 0.2935 -0.0213 179.9804 179.9297 -0.0686 0.0246 -179.9378 179.888 -0.0743 0.0231 179.9856 -179.9786 -0.0161 -0.025 -179.9872 179.937 -0.0253 -179.8696 0.1141 -0.8846 179.0991 179.932 -0.0222 -0.0527 179.9931 -179.9621 -0.0815 0.0214 179.902 0.0323 -179.9509 179.986 0.0029 0.0309 179.9582 -179.8493 0.078 0.0199 -179.9578 -179.9971 0.0251 -0.0517 179.926 -179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection 2-Methyl-1-Propanol 16.777000 1.947420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5568,.136,.1056;3.2283,.1029,1.2941;1.4247,1.1376,-.5514;1.4337,1.6552,.4187;1.1105,1.8731,-1.3052;.4224,.0044,-.5;.6893,-.7145,.2931;.3886,-.54,-1.4597;-1.9203,-.2157,-.1141;-3.1567,.4281,.1413;-1.8899,-1.6091,-.2331;-4.3318,-.3292,.271;-3.0683,-2.3408,-.101;-.9489,-2.1246,-.4263;-4.2895,-1.7124,.1496;-3.0266,-3.4284,-.197;-3.1897,1.844,.2618;-3.2295,3.0059,.3619;4.7378,-.3752,-.347;2.7549,.688,-.8592;5.0232,-.1579,-1.2955;3.0009,.5612,-1.835;-.8497,.5841,-.2257;-5.2729,.1879,.4674;-5.2043,-2.2986,.25;5.7741,-.8314,.5906;7.0968,-.9522,.1635;5.435,-1.1435,1.9071;8.08,-1.3855,1.0527;7.3636,-.7068,-.8747;6.4187,-1.5761,2.7969;4.3926,-1.0482,2.2439;7.741,-1.6973,2.3699;9.1225,-1.4813,.716;6.1511,-1.8217,3.835;8.5164,-2.0389,3.0708; 0.000000 1.233506 0.000000 2.445540 2.780202 0.000000 2.629336 2.529109 1.099612 0.000000 3.315397 3.791390 1.098951 1.767416 0.000000 3.194990 3.331844 1.513736 2.142883 2.147923 0.000000 2.996786 2.848954 2.164299 2.487011 3.070325 1.103131 0.000000 3.597831 4.007575 2.170954 3.072443 2.523463 1.103908 1.786947 0.000000 5.492681 5.347147 3.634731 3.877270 3.868670 2.384434 2.687811 2.691955 0.000000 6.719945 6.496407 4.687510 4.759736 4.731722 3.660779 4.015028 4.008725 1.417241 0.000000 5.729411 5.608836 4.316516 4.703920 4.719833 2.832221 2.780201 2.799853 1.398789 2.427960 0.000000 7.903973 7.641209 5.997069 6.099232 6.078834 4.827868 5.035884 5.032074 2.444724 1.403931 2.802648 0.000000 7.075874 6.896699 5.699898 6.042009 6.055420 4.224217 4.113337 4.127800 2.415402 2.780854 1.393322 2.404433 0.000000 5.068897 5.036869 4.036284 4.547279 4.581969 2.533475 2.278072 2.316819 2.164510 3.422456 1.090288 3.892805 2.155102 0.000000 8.061111 7.818034 6.423812 6.645879 6.643093 5.056798 5.079811 5.084143 2.814741 2.421700 2.432062 1.389120 1.396079 3.414865 0.000000 7.492428 7.335969 6.386552 6.790902 6.815323 4.875607 4.627452 4.647654 3.398899 3.873507 2.145530 3.395263 1.092669 2.463606 2.158691 0.000000 6.961030 6.729569 4.738414 4.629900 4.576851 4.124536 4.646813 4.631538 2.448446 1.421378 3.722595 2.455019 4.202194 4.609164 3.724182 5.294825 0.000000 7.372630 7.141410 5.097661 4.855247 4.785181 4.805064 5.403956 5.383532 3.509863 2.588223 4.842123 3.513667 5.369066 5.669616 4.840468 6.461703 1.166884 0.000000 1.364196 2.280416 3.647934 3.952972 4.373841 4.334763 4.112841 4.492369 6.664071 7.950349 6.742599 9.090765 8.053534 5.950236 9.139304 8.344494 8.254739 8.684066 0.000000 1.370534 2.281002 1.437542 2.077100 2.075478 2.456996 2.749789 2.732782 4.819654 6.001370 5.219482 7.247998 6.607400 4.670753 7.510174 7.128020 6.158855 6.532817 2.307497 0.000000 2.049368 3.161603 3.896360 4.371559 4.408459 4.671887 4.649347 4.653276 7.043514 8.325853 7.143284 9.486817 8.465484 6.347400 9.551503 8.757994 8.595616 8.992468 1.014098 2.459872 0.000000 2.062943 3.170663 2.112923 2.955072 2.361245 2.956486 3.391108 2.859653 5.270936 6.468390 5.585369 7.680904 6.947155 4.979810 7.890316 7.411502 6.660750 7.044234 2.471463 1.014308 2.213149 0.000000 4.441582 4.378519 2.363366 2.603206 2.582464 1.424687 2.079400 2.078454 1.340922 2.341213 2.427337 3.633926 3.673182 2.717926 4.152857 4.565042 2.701902 3.445823 5.670615 3.661392 6.015552 4.173482 0.000000 8.837174 8.541669 6.840829 6.865377 6.835818 5.779783 6.032570 6.024587 3.426512 2.154521 3.894104 1.091602 3.402580 4.984320 2.163116 4.308729 2.669155 3.482404 10.059536 8.152012 10.451647 8.596246 4.494584 0.000000 9.094155 8.829790 7.509545 7.728136 7.726418 6.125868 6.102908 6.107056 3.905906 3.411636 3.419615 2.154160 2.165055 4.312331 1.091182 2.493713 4.606510 5.661267 10.144034 8.573154 10.562830 8.935927 5.243889 2.496989 0.000000 2.467304 2.801583 4.909021 5.005148 5.714640 5.525208 5.094821 5.769931 7.751028 9.030379 7.747258 10.123376 8.996868 6.921293 10.111652 9.209552 9.360263 9.789892 1.470000 3.677704 2.138844 3.938710 6.822370 11.094546 11.081181 0.000000 3.703937 4.166106 6.086954 6.239688 6.780465 6.775102 6.413196 6.914084 9.051314 10.346023 9.019396 11.446027 10.262866 8.151979 11.411601 10.428022 10.660159 11.060650 2.481549 4.752632 2.656915 4.802158 8.102994 12.425774 12.374809 1.395160 0.000000 2.900080 2.607486 5.227877 5.104746 6.174132 5.677838 5.031028 6.096419 7.684172 8.911043 7.645402 9.936336 8.818867 6.867431 9.898415 9.013695 9.274557 9.730345 2.481353 4.264912 3.376025 4.778543 6.857955 10.885977 10.829354 1.394829 2.416183 0.000000 4.865399 5.080659 7.296111 7.336317 8.046904 7.936087 7.459919 8.135444 10.135865 11.418627 10.055005 12.481189 11.248477 9.179029 12.406732 11.361837 11.749954 12.151870 3.761664 6.025890 4.045384 6.158438 9.233328 13.458009 13.339803 2.416205 1.394712 2.790080 0.000000 4.020347 4.739178 6.227131 6.512714 6.778095 6.987553 6.775695 7.001493 9.327893 10.630040 9.319519 11.757428 10.587372 8.444419 11.741137 10.762060 10.916484 11.292804 2.698715 4.815116 2.440432 4.643630 8.339451 12.738982 12.718102 2.165414 1.099655 3.412938 2.165330 0.000000 4.285430 3.905872 6.596605 6.398938 7.543221 7.022965 6.311669 7.453462 8.936565 10.136925 8.843889 11.113366 9.949103 8.060422 11.031360 10.080011 10.509194 10.954952 3.761809 5.649405 4.550413 6.140350 8.162824 12.051133 11.920601 2.416183 2.789946 1.395138 2.416356 3.889601 0.000000 2.583279 1.892830 4.626036 4.403938 5.648176 4.939553 4.199015 5.477892 6.790123 7.974545 6.776455 8.973553 7.926817 6.067960 8.955785 8.165022 8.353706 8.835989 2.698992 3.914760 3.703715 4.600498 6.020413 9.904826 9.881257 2.165365 3.413128 1.099604 3.889684 4.320704 2.165471 0.000000 5.098603 4.976173 7.514409 7.404568 8.379551 8.043193 7.416561 8.370362 10.084882 11.324493 9.976847 12.329985 11.106730 9.138640 12.233630 11.203818 11.681751 12.103868 4.260065 6.401330 4.815709 6.726856 9.259689 13.286584 13.131431 2.790065 2.416260 2.416236 1.395427 3.413316 1.394825 3.412999 0.000000 5.828033 6.130724 8.229330 8.309260 8.917946 8.909390 8.478565 9.049928 11.146012 12.440105 11.053987 13.510862 12.248317 10.156332 13.425920 12.337924 12.761416 13.146611 4.645298 6.908912 4.754122 6.939297 10.227332 14.493956 14.357621 3.413229 2.165375 3.889760 1.099680 2.494768 3.413209 4.989364 2.165806 0.000000 4.946877 4.324696 7.094860 6.783299 8.091971 7.412437 6.603222 7.929901 9.128070 10.263579 9.014024 11.172320 10.037870 8.286144 11.072492 10.152247 10.651503 11.106933 4.645244 6.314074 5.510179 6.910207 8.443245 12.078342 11.917375 3.413055 3.889707 2.165516 3.413506 4.989362 1.099761 2.494420 2.165528 4.321228 0.000000 6.174228 5.975648 8.573426 8.416922 9.449898 9.079551 8.410346 9.425187 11.063098 12.285394 10.926684 13.260408 12.014859 10.091028 13.138915 12.076820 12.649093 13.067337 5.359745 7.488355 5.899601 7.826168 10.269940 14.208473 14.010038 3.889745 3.413024 3.413344 2.165678 4.320917 2.165606 4.320988 1.099680 2.494678 2.495147 0.000000 C16H15N3O2 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 0 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9223,-.7768,-.2885;-1.7442,-.3435,.8526;.3674,-1.6251,-.4234;.2971,-1.8237,.6558;.8461,-2.502,-.8811;1.2302,-.4017,-.6477;.7953,.478,-.1438;1.3209,-.1712,-1.7235;3.4729,.2452,-.1608;4.7312,-.1151,.3829;3.3093,1.5205,-.7117;5.7951,.8008,.3643;4.3788,2.4134,-.7197;2.3488,1.8192,-1.1324;5.6209,2.0641,-.1867;4.2336,3.4055,-1.1541;4.8996,-1.4107,.9425;5.0504,-2.4719,1.4039;-3.0881,-.5932,-.9727;-.9565,-1.4766,-.9636;-3.233,-1.1223,-1.8256;-1.0957,-1.6838,-1.9467;2.5146,-.6909,-.1033;6.7553,.5016,.7885;6.4496,2.7739,-.2005;-4.2719,-.0242,-.3125;-5.5391,-.221,-.862;-4.1283,.7122,.8633;-6.6624,.3192,-.2361;-5.6519,-.801,-1.7894;-5.2519,1.2518,1.4901;-3.1297,.8672,1.2967;-6.5188,1.0555,.9405;-7.6612,.1646,-.6695;-5.1385,1.832,2.4174;-7.4046,1.4813,1.4339; 0.8120201 0.0967688 0.0923226 -19.02055 -18.93346 -14.21620 -14.20391 -14.18473 -10.18298 -10.14691 -10.11767 -10.11053 -10.10975 -10.10097 -10.09575 -10.08528 -10.07994 -10.07298 -10.06888 -10.06498 -10.06462 -10.06151 -10.05787 -10.05134 -1.05239 -1.00776 -0.89560 -0.87413 -0.85995 -0.82699 -0.80449 -0.74716 -0.73181 -0.70679 -0.70201 -0.68766 -0.62243 -0.61218 -0.57797 -0.56936 -0.55495 -0.54269 -0.52826 -0.51610 -0.49363 -0.48753 -0.46340 -0.45101 -0.44679 -0.43163 -0.42002 -0.41506 -0.41080 -0.40479 -0.39647 -0.38868 -0.38483 -0.38371 -0.36909 -0.35467 -0.34606 -0.34399 -0.34234 -0.33446 -0.32381 -0.32128 -0.31103 -0.30947 -0.30892 -0.29924 -0.27907 -0.24880 -0.23821 -0.23698 -0.22642 -0.21803 -0.20353 -0.07441 -0.03250 -0.03192 -0.02749 0.00183 0.03602 0.04569 0.06107 0.06805 0.07120 0.08853 0.09689 0.10188 0.10712 0.11968 0.12702 0.12894 0.13175 0.14095 0.14278 0.14767 0.15996 0.16799 0.17203 0.17843 0.18189 0.19198 0.20112 0.22660 0.23135 0.23381 0.25412 0.27608 0.27980 0.28546 0.28696 0.29742 0.30494 0.31434 0.32154 0.33068 0.35103 0.36342 0.37536 0.38926 0.39119 0.40062 0.40546 0.40783 0.43061 0.43599 0.44089 0.44355 0.44999 0.45316 0.46247 0.47038 0.47576 0.48210 0.48400 0.48597 0.48825 0.50240 0.50311 0.50609 0.52925 0.53171 0.53847 0.54513 0.55569 0.56371 0.57681 0.58153 0.58917 0.59557 0.60514 0.60578 0.60945 0.61224 0.61713 0.62050 0.62472 0.62800 0.63063 0.63462 0.63824 0.64705 0.65929 0.66373 0.67337 0.67813 0.68234 0.69271 0.69509 0.69722 0.71245 0.71838 0.72789 0.73043 0.73654 0.74763 0.76132 0.77064 0.77406 0.79946 0.80560 0.81260 0.81875 0.83226 0.83957 0.85027 0.85929 0.89671 0.90962 0.91598 0.92822 0.93842 0.94426 0.95710 0.96340 0.98475 0.99536 1.04635 1.05227 1.07387 1.09092 1.09902 1.11207 1.11892 1.13339 1.14237 1.14490 1.16313 1.16529 1.18799 1.20282 1.20480 1.21535 1.22245 1.22656 1.23520 1.24318 1.24900 1.26050 1.27013 1.27653 1.28288 1.28899 1.29544 1.31082 1.33537 1.35933 1.40243 1.43399 1.43550 1.45383 1.45504 1.47974 1.49706 1.53713 1.59826 1.60841 1.61160 1.62507 1.63491 1.65142 1.66079 1.66449 1.67431 1.67848 1.70150 1.70375 1.71965 1.72304 1.73038 1.73174 1.73818 1.73899 1.74269 1.74923 1.75517 1.75590 1.76428 1.78223 1.79403 1.79527 1.80556 1.81336 1.81849 1.84208 1.84871 1.86559 1.87721 1.88006 1.89071 1.90726 1.92097 1.93260 1.94874 1.95541 1.95754 1.96487 1.97749 1.98028 1.99281 1.99519 2.00187 2.00444 2.01274 2.04008 2.05263 2.08422 2.11212 2.11582 2.14739 2.15093 2.16291 2.16572 2.17464 2.18022 2.18339 2.19761 2.22961 2.24385 2.24571 2.27570 2.27771 2.29060 2.29721 2.31219 2.31590 2.31702 2.32653 2.32945 2.36094 2.36664 2.37809 2.40209 2.41794 2.44728 2.45364 2.49992 2.50223 2.51669 2.54573 2.58135 2.60246 2.63048 2.63425 2.63456 2.64328 2.65723 2.67328 2.68598 2.68819 2.71815 2.72463 2.72682 2.73486 2.75308 2.78959 2.80332 2.81404 2.82275 2.82569 2.86932 2.88659 2.90804 2.92181 2.92266 2.94733 2.96325 2.97825 3.00556 3.01423 3.02422 3.03513 3.08094 3.08685 3.10173 3.10964 3.12424 3.15760 3.16942 3.19949 3.28061 3.30770 3.40589 3.44413 3.52065 3.54438 3.61378 3.67192 3.74012 3.75199 1-A. -2.4604 3.3081 -8.3597 9.3210 -123.0896 -124.3047 -116.1832 32.7949 0.5207 13.9186 -1.8971 -3.1122 5.0093 32.7949 0.5207 13.9186 -76.8370 33.5015 -29.5698 -36.6246 136.5779 -76.0436 -45.3360 -3.1301 -35.7918 -4.4548 -12475.6379 -1313.4282 -582.4375 795.5276 -8.2078 300.2335 53.9571 11.3381 72.8307 -2670.2177 -2377.7704 -312.8902 282.6739 -135.9438 57.2743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4868,.2142,.3804;3.0815,.1924,1.5395;1.3757,1.1363,-.4346;1.3211,1.6757,.5219;1.1086,1.8518,-1.2243;.3789,-.0027,-.4224;.6011,-.7075,.3969;.4049,-.5625,-1.3733;-1.9822,-.2238,-.1794;-3.2308,.4209,.0035;-1.9447,-1.6176,-.2911;-4.4112,-.3361,.0713;-3.1286,-2.349,-.2209;-.9944,-2.1338,-.4304;-4.3618,-1.7198,-.0409;-3.0817,-3.4371,-.309;-3.2693,1.8374,.1156;-3.3135,2.9998,.2075;4.7389,-.2104,-.0137;2.7246,.6858,-.6501;4.9572,-.1202,-1.0012;3.0588,.6084,-1.6047;-.9075,.5769,-.233;-5.3618,.1814,.213;-5.2806,-2.3061,.0123;5.7721,-.7365,.7636;6.9593,-1.0889,.0948;5.6976,-.9316,2.1537;8.0392,-1.6186,.7917;7.0253,-.9403,-.9869;6.7901,-1.4647,2.8369;4.7911,-.6651,2.6913;7.9654,-1.812,2.1723;8.9488,-1.8824,.2459;6.7126,-1.6081,3.9181;8.8134,-2.2274,2.7214; 0.000000 1.228087 0.000000 2.443619 2.774507 0.000000 2.616443 2.516792 1.099485 0.000000 3.303356 3.779430 1.098521 1.767901 0.000000 3.217160 3.345284 1.513623 2.143966 2.148162 0.000000 3.029369 2.875395 2.165847 2.492664 3.071705 1.103267 0.000000 3.629949 4.027199 2.170141 3.072601 2.519153 1.103732 1.786919 0.000000 5.514976 5.363675 3.631862 3.874544 3.866910 2.383900 2.690588 2.690451 0.000000 6.731287 6.500490 4.682210 4.750078 4.731293 3.659372 4.013837 4.010121 1.417059 0.000000 5.771203 5.647076 4.316136 4.708705 4.714820 2.832675 2.789685 2.793717 1.398712 2.428214 0.000000 7.923147 7.653467 5.992628 6.091790 6.077278 4.827041 5.036534 5.033206 2.444471 1.403909 2.803104 0.000000 7.120054 6.937125 5.699266 6.045673 6.050382 4.224752 4.121525 4.123763 2.415011 2.780827 1.393441 2.404621 0.000000 5.123644 5.089690 4.038694 4.558599 4.575783 2.535279 2.294439 2.305701 2.164871 3.422857 1.090331 3.893302 2.155219 0.000000 8.094309 7.845825 6.421118 6.643925 6.639401 5.056520 5.083937 5.082924 2.814164 2.421513 2.432191 1.389160 1.396046 3.414989 0.000000 7.546693 7.387542 6.387505 6.798236 6.809455 4.876874 4.638123 4.642492 3.398642 3.873482 2.145671 3.395352 1.092670 2.463762 2.158577 0.000000 6.953366 6.713137 4.729677 4.611224 4.578359 4.121328 4.640605 4.634268 2.447948 1.421502 3.722520 2.455619 4.202283 4.609102 3.724522 5.294914 0.000000 7.350773 7.110025 5.086619 4.830393 4.787851 4.800706 5.394808 5.386681 3.509153 2.588317 4.841781 3.514480 5.369127 5.669158 4.841017 6.461764 1.166853 0.000000 1.379676 2.306881 3.647235 3.940216 4.347082 4.384023 4.187807 4.555893 6.723200 7.994696 6.835763 9.151394 8.155693 6.061747 9.225095 8.465336 8.266916 8.671609 0.000000 1.365757 2.272693 1.438375 2.079189 2.073735 2.455196 2.747147 2.731708 4.816938 5.996972 5.218851 7.244583 6.607152 4.672234 7.508319 7.129395 6.151327 6.522954 2.294743 0.000000 2.045112 3.173408 3.837555 4.331899 4.330084 4.616147 4.612495 4.588803 6.988629 8.267075 7.098005 9.432020 8.423575 6.308896 9.503888 8.723829 8.529582 8.921872 1.015270 2.399443 0.000000 2.068605 3.171671 2.116831 2.946412 2.343958 2.992205 3.432013 2.909982 5.304386 6.494699 5.631677 7.713804 6.996146 5.032693 7.932972 7.466719 6.671984 7.043480 2.454453 1.014409 2.121007 0.000000 4.451701 4.381997 2.359357 2.596962 2.583164 1.423687 2.078977 2.078729 1.341256 2.340462 2.427900 3.633424 3.673445 2.719263 4.152544 4.565634 2.699701 3.442902 5.705300 3.657600 5.955719 4.197006 0.000000 8.850171 8.546847 6.835488 6.854881 6.835285 5.778687 6.031510 6.026953 3.426295 2.154588 3.894480 1.091521 3.402652 4.984738 2.163111 4.308657 2.670259 3.484043 10.110829 8.147883 10.394472 8.625129 4.493924 0.000000 9.129836 8.859989 7.507022 7.726369 7.722593 6.125731 6.107149 6.106136 3.905350 3.411463 3.419720 2.154117 2.164982 4.312394 1.091204 2.493466 4.607024 5.662143 10.236383 8.571638 10.517459 8.980828 5.243593 2.496891 0.000000 2.504717 2.950290 4.926681 5.068345 5.692043 5.570601 5.184148 5.779604 7.828281 9.108776 7.838227 10.214696 9.099085 7.011756 10.213263 9.318529 9.422972 9.839661 1.395922 3.648199 2.039251 3.844448 6.880130 11.185231 11.188873 0.000000 3.719998 4.332021 6.034010 6.293995 6.679705 6.689457 6.376877 6.737421 8.987483 10.301766 8.928034 11.395462 10.171281 8.039299 11.339516 10.319911 10.639018 11.057240 2.390349 4.651647 2.479566 4.580713 8.047979 12.386976 12.300585 1.407486 0.000000 3.057048 2.912876 5.445662 5.349221 6.341701 5.982281 5.395536 6.370946 8.057568 9.282740 8.053102 10.338268 9.249385 7.273698 10.326172 9.456208 9.603508 10.022244 2.477309 4.395075 3.340644 4.843617 7.183328 11.283427 11.269265 1.405667 2.419871 0.000000 4.924751 5.330820 7.314130 7.487142 8.008817 7.922435 7.504156 8.005334 10.164523 11.480144 10.042439 12.537022 11.237445 9.130504 12.429351 11.322301 11.844141 12.270142 3.677466 5.969496 3.867677 5.958748 9.269014 13.533709 13.360301 2.432810 1.390143 2.794603 0.000000 3.965312 4.818635 6.044499 6.454252 6.546709 6.735875 6.575739 6.642424 9.071994 10.393337 9.022396 11.501262 10.279796 8.127171 11.452907 10.432955 10.719622 11.128493 2.589871 4.610226 2.224882 4.302674 8.111746 12.495506 12.421734 2.162511 1.093849 3.409735 2.156797 0.000000 4.445853 4.264185 6.839941 6.717941 7.731241 7.339207 6.695661 7.701367 9.359057 10.583116 9.279260 11.592774 10.417037 8.468921 11.520094 10.547093 10.931684 11.354738 3.729214 5.771750 4.460778 6.160239 8.535019 12.540474 12.425332 2.421813 2.772959 1.394460 2.401390 3.866808 0.000000 2.795488 2.232614 4.968034 4.714386 5.935216 5.440647 4.777257 5.980787 7.369712 8.529553 7.427774 9.573614 8.604543 6.736018 9.609993 8.869421 8.824170 9.235002 2.743495 4.154574 3.736163 4.803983 6.524405 10.485149 10.550251 2.164160 3.409271 1.087192 3.881769 4.312441 2.157989 0.000000 5.232081 5.317001 7.675499 7.683323 8.483841 8.219514 7.655445 8.443559 10.344463 11.620847 10.213516 12.640141 11.361962 9.335771 12.524655 11.438430 11.990279 12.418884 4.213557 6.455352 4.688575 6.648201 9.498490 13.617132 13.430061 2.819840 2.418923 2.432724 1.395991 3.409454 1.394133 3.414864 0.000000 5.852174 6.356368 8.180998 8.421246 8.807649 8.799028 8.431414 8.795609 11.064340 12.397865 10.909956 13.450367 12.095512 9.969434 13.314724 12.143323 12.772498 13.198618 4.537216 6.792659 4.538087 6.657402 10.169833 14.458688 14.237664 3.416503 2.147227 3.887633 1.093107 2.471328 3.398181 4.974816 2.164007 0.000000 5.122730 4.699421 7.413565 7.168313 8.355810 7.844260 7.110627 8.299346 9.711092 10.877107 9.626299 11.838699 10.701892 8.864764 11.761307 10.823241 11.223584 11.641520 4.616102 6.483457 5.430910 6.983158 8.948304 12.756199 12.632455 3.405132 3.866315 2.144978 3.396202 4.960158 1.093402 2.467114 2.158458 4.308219 0.000000 6.309877 6.332977 8.751832 8.729538 9.569297 9.272114 8.669228 9.499498 11.356638 12.627812 11.188481 13.619440 12.299733 10.302201 13.471177 12.334502 13.011673 13.442676 5.305698 7.545040 5.759201 7.737684 10.539844 14.595504 14.352168 3.912137 3.410701 3.421853 2.166466 4.313419 2.165300 4.315176 1.092302 2.503061 2.495763 0.000000 C16H15N3O2 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 0 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8859,-.7536,-.1414;-1.6467,-.4819,1.0321;.4027,-1.5202,-.5235;.3839,-1.8765,.5165;.8495,-2.3193,-1.1305;1.2611,-.2764,-.609;.8556,.5231,.0341;1.3051,.1046,-1.644;3.53,.2868,-.1424;4.8037,-.15,.299;3.3594,1.6242,-.5147;5.8763,.7537,.3598;4.4379,2.5039,-.4465;2.3873,1.9816,-.8555;5.6952,2.0798,-.0126;4.2875,3.5456,-.74;4.9777,-1.5095,.6761;5.1329,-2.6235,.9869;-3.111,-.5684,-.7485;-.9447,-1.2916,-.9721;-3.182,-.8534,-1.7203;-1.1524,-1.4223,-1.9563;2.5643,-.6437,-.169;6.8486,.3956,.7031;6.5303,2.7805,.0357;-4.2905,-.0555,-.206;-5.4065,.0207,-1.0603;-4.427,.3822,1.1228;-6.6215,.5173,-.6023;-5.3085,-.3177,-2.0958;-5.6529,.8781,1.5653;-3.5788,.3311,1.8008;-6.7572,.9516,.7174;-7.4713,.564,-1.2882;-5.7389,1.2129,2.6026;-7.7114,1.3414,1.0789; 0.8381234 0.0938373 0.0895697 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= 378 378 378 378 378 MxSgAt= 36 MxSgA2= 36. 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 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= 378 378 378 378 378 MxSgAt= 36 MxSgA2= 36. 1 -9.68004037e-01 1.30149368e+00 -3.28894454e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 8 6 1 1 6 1 1 6 6 6 6 6 1 6 1 6 7 7 7 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.012364149 0.003545958 0.004139141 -0.014301657 0.010963234 -0.011501032 -0.001088595 0.000754433 0.000593625 0.000050434 0.000038454 -0.000269137 0.000392717 -0.000109735 0.000043841 -0.000219630 -0.000451756 0.000018615 -0.000085909 -0.000126880 0.000033145 0.000060695 0.000044710 0.000005971 -0.000152933 -0.000289712 -0.000072486 0.000048082 0.000016594 0.000007378 0.000063358 0.000024226 -0.000036518 -0.000032726 0.000006181 0.000008817 -0.000035072 0.000025605 0.000007549 -0.000026917 0.000084078 -0.000011029 0.000072871 0.000005143 -0.000006005 -0.000000482 -0.000002317 0.000019672 0.000007676 0.000062051 0.000019252 -0.000021773 -0.000035843 -0.000023540 0.034624359 -0.013223992 0.027678702 0.003060325 -0.002156756 0.001243162 0.003189682 -0.001498249 -0.000472093 0.000149653 0.000264793 -0.000580828 0.000659209 0.000342079 0.000005109 0.000031394 -0.000032813 -0.000007057 -0.000015890 -0.000006385 0.000014808 -0.029639842 0.013772565 -0.026413401 0.005083335 0.000905873 -0.008702992 -0.005424337 -0.008942004 0.017817631 0.000770165 -0.000720851 -0.000486274 -0.001639389 -0.000590611 0.003759782 0.003151665 0.000123909 -0.003053313 0.013969770 -0.003596346 -0.002889413 0.006841665 -0.002415748 0.006180896 -0.004748053 0.000707779 0.000557238 0.000195101 0.001033793 -0.004680406 -0.002624801 0.001478539 -0.002948811 0.034624359 0.007146433 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) Closed 1 1 1 -932.693542487700 -932.693548040798 -0.000005553098 -932.693548047118 -0.000000006320 -932.693548047231 -0.000000000113 -932.693548047958 -0.000000000727 -932.693548047998 -0.000000000040 -932.693548047990 0.000000000009 -932.693548048 7 9.237444761395e+02 -5.052258750751e+03 1.753283738964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147171338 LenY= 2147018797 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 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.020637 -18.939146 -14.218244 -14.205732 -14.184815 -10.186862 -10.146984 -10.117929 -10.111339 -10.109838 -10.101069 -10.096492 -10.085387 -10.080034 -10.073144 -10.068973 -10.063772 -10.062340 -10.061613 -10.056456 -10.056117 -1.052651 -1.010266 -0.906453 -0.879725 -0.860076 -0.827173 -0.802819 -0.747917 -0.732748 -0.709100 -0.702872 -0.687203 -0.625900 -0.612505 -0.585122 -0.571534 -0.556263 -0.542739 -0.528616 -0.515483 -0.495196 -0.491066 -0.463477 -0.451454 -0.448911 -0.432756 -0.422513 -0.414790 -0.412508 -0.405641 -0.393593 -0.390260 -0.386625 -0.383173 -0.374743 -0.355772 -0.347645 -0.344476 -0.343015 -0.334585 -0.325388 -0.323623 -0.311083 -0.309326 -0.307719 -0.299632 -0.287283 -0.248901 -0.242421 -0.236915 -0.234102 -0.218208 -0.198144 -0.074509 -0.032602 -0.032254 -0.028966 0.001763 0.040682 0.045576 0.056951 0.068112 0.075288 0.088623 0.095479 0.102481 0.106976 0.122740 0.128189 0.131613 0.133912 0.142276 0.143082 0.148666 0.160560 0.168014 0.174202 0.179227 0.180904 0.194736 0.201671 0.221782 0.231362 0.240209 0.253860 0.273471 0.275594 0.281189 0.285282 0.292919 0.303785 0.313953 0.321166 0.328647 0.350675 0.365952 0.377027 0.390909 0.394528 0.403642 0.405821 0.407781 0.427256 0.437676 0.441373 0.444443 0.446597 0.453642 0.459346 0.469538 0.478303 0.483344 0.484154 0.486864 0.489697 0.498336 0.501423 0.504705 0.527973 0.531517 0.535867 0.545165 0.554591 0.562998 0.577026 0.581722 0.589009 0.599968 0.601418 0.605480 0.610246 0.611833 0.617980 0.620218 0.625009 0.626711 0.630661 0.635097 0.638512 0.651407 0.656560 0.661748 0.674839 0.679063 0.685899 0.691346 0.694148 0.697033 0.713413 0.715808 0.727154 0.727636 0.738683 0.747027 0.764623 0.768797 0.772450 0.803741 0.807740 0.813904 0.821973 0.831187 0.832140 0.850692 0.857701 0.897623 0.901959 0.913087 0.924573 0.941382 0.941856 0.956315 0.964047 0.974542 0.998146 1.050277 1.053952 1.076719 1.098335 1.103763 1.109143 1.117350 1.132410 1.136380 1.143856 1.162504 1.168744 1.200696 1.202626 1.214406 1.215317 1.221200 1.227141 1.229219 1.247522 1.251487 1.257652 1.264410 1.271739 1.276135 1.290247 1.304602 1.310685 1.321504 1.354939 1.371863 1.435184 1.438347 1.448854 1.455136 1.472215 1.480506 1.498517 1.598231 1.608080 1.608583 1.625362 1.644591 1.657821 1.659167 1.667550 1.677679 1.680868 1.702215 1.704357 1.721393 1.727694 1.733557 1.735919 1.738138 1.742830 1.744544 1.749895 1.755033 1.762749 1.769655 1.778156 1.793223 1.796223 1.802799 1.809650 1.823103 1.841593 1.848625 1.864842 1.871515 1.874313 1.888700 1.902564 1.925840 1.937942 1.946940 1.956937 1.957630 1.968700 1.977406 1.990188 1.995180 2.002277 2.002789 2.003529 2.018616 2.039706 2.052833 2.085279 2.119588 2.122737 2.152114 2.154093 2.165530 2.170378 2.180158 2.182819 2.184738 2.208646 2.220576 2.234490 2.245871 2.264455 2.275911 2.277438 2.290058 2.314560 2.315906 2.322690 2.329241 2.332207 2.364389 2.366733 2.382555 2.409693 2.418557 2.446256 2.475393 2.499614 2.501753 2.503899 2.534756 2.573617 2.602667 2.626112 2.633870 2.635102 2.654170 2.661113 2.675974 2.683703 2.686555 2.722758 2.726883 2.737937 2.738673 2.744104 2.783743 2.792709 2.812682 2.819387 2.839748 2.850239 2.884465 2.896938 2.921638 2.932296 2.937508 2.969605 2.976846 3.007917 3.019996 3.032346 3.040146 3.081378 3.089634 3.102666 3.109793 3.129506 3.171421 3.181125 3.198325 3.280619 3.326656 3.405762 3.456596 3.520948 3.544465 3.619948 3.700193 3.742596 3.757623 28.765699 28.771714 21.774113 21.775774 21.790179 15.757048 15.756486 15.758205 15.757495 15.747678 15.759845 15.756050 15.760198 15.762905 15.760691 15.761766 15.764256 15.763305 15.759942 15.760282 15.761796 2.814682 2.607872 2.375499 2.106388 2.300523 1.815226 1.688301 1.781252 1.794225 1.829031 1.735073 1.878732 1.783478 1.708464 1.670390 1.574962 1.608182 1.602304 1.444861 1.550016 1.468392 1.555722 1.453930 1.300434 1.357532 1.352045 1.351361 1.656773 1.654424 1.290846 1.485841 1.472324 1.509797 1.293860 1.549243 1.418748 1.358902 1.406298 1.378437 1.943862 1.404286 1.230347 1.528403 1.848587 1.382890 1.335472 1.465086 1.229244 2.201243 1.333533 1.853412 1.604195 1.501877 1.485585 1.560983 1.356954 1.578100 1.837058 2.111529 1.695706 1.076911 1.149490 1.030566 1.331724 1.238399 1.083508 0.986330 1.017346 1.114668 1.747303 1.096049 1.266401 1.661696 1.385318 1.338488 1.282347 1.213769 1.428978 1.405307 1.832850 1.930136 1.730275 1.787552 1.961526 1.723998 1.522347 1.455169 1.447121 1.545736 1.596251 1.636577 1.714533 1.771876 1.940615 1.667259 1.770620 2.085487 2.076272 2.315465 1.763664 1.434331 1.620933 1.568060 1.830324 1.819970 1.763765 1.905879 1.856682 1.896169 1.809461 1.771661 1.962478 2.042911 1.880218 1.918091 1.810846 2.092707 1.887065 2.027486 1.907444 2.108636 1.967942 2.039411 2.406253 2.046222 2.098502 2.337990 2.276597 2.496959 2.504234 2.462005 2.449513 2.186373 2.336168 2.498513 2.138585 2.192216 2.521700 2.492145 2.497047 2.337674 2.239919 2.288665 2.296164 2.557421 2.134576 2.530429 2.503635 2.387827 2.479792 2.575553 2.662068 2.698829 2.668494 2.722905 2.600243 2.563445 2.974746 2.865416 2.701407 2.829383 2.770165 2.931055 2.728813 2.728184 2.842265 2.554043 2.451284 2.613466 2.435778 2.532892 2.568324 3.373142 2.637203 2.745358 2.294497 2.343960 3.199468 2.794735 2.865443 2.612899 2.662597 2.437180 2.253453 2.519082 2.636073 2.576797 2.175119 2.279719 2.570916 2.429489 2.398987 2.674227 2.272658 2.425585 2.422286 2.493896 2.358530 2.683073 2.659609 2.425146 2.514643 2.546405 2.528471 2.920836 2.959590 2.699654 2.700759 2.710203 2.708604 3.000746 2.979038 2.872615 2.794827 2.842736 2.841253 2.883759 2.843492 2.562698 2.467270 2.803041 2.990210 2.958856 3.098131 2.937916 3.181672 3.102885 3.008712 2.827430 3.087253 2.756015 2.879630 2.851956 2.843479 3.027094 2.991404 3.050847 2.995130 2.843428 3.253970 3.076087 3.230171 3.176494 2.931740 3.396002 3.346864 2.974037 3.453083 3.465548 3.333818 3.293039 3.442327 3.439660 3.084269 2.882110 3.059544 3.355194 3.321713 3.241143 3.036679 3.183263 3.573112 3.454999 3.313187 3.416417 3.207664 3.518040 3.624674 3.514654 3.660764 3.617862 3.583664 3.567055 3.654178 3.708175 3.393833 3.582761 3.539641 3.515781 3.651041 3.743999 3.737636 3.883735 3.605819 3.552618 3.467746 4.064609 3.474488 3.839237 4.049394 4.134247 4.023603 3.912681 4.044319 3.781432 3.683708 3.814585 3.984642 4.019683 4.447818 4.366488 4.231371 4.191882 4.506366 4.345595 4.009619 4.108413 4.448567 4.410399 4.512880 4.526853 4.570476 4.513948 4.653688 4.597716 4.468150 4.582773 4.522251 4.520201 4.692534 4.647298 4.875914 4.751975 4.670676 4.775190 4.645295 4.785231 4.879537 4.576336 4.880700 4.785828 4.891065 4.886489 4.865088 4.920724 5.026763 5.095890 4.832381 5.108725 5.137031 5.577589 5.496884 6.329773 5.443518 5.532041 5.660913 5.907784 5.896254 9.237444761395D+02 PT51505.300S 2024-02-22T12:09:11.000 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 C O C H H C H H C C C C C H C H C N N N H H O H H C C C C H C H C H H H 0.365718 -0.444946 0.108270 0.064231 0.073726 0.154665 0.067436 0.068357 0.349444 -0.268684 -0.175352 0.019054 -0.007992 0.071854 -0.072859 0.076001 0.050398 -0.106539 -0.240694 -0.318756 0.186151 0.187192 -0.410544 0.067889 0.070301 0.142624 -0.095887 -0.101558 -0.066417 0.054316 -0.053702 0.070364 -0.070652 0.065730 0.062467 0.058394 -0.00000 -19.02064 -18.93915 -14.21824 -14.20573 -14.18481 -10.18686 -10.14698 -10.11793 -10.11134 -10.10984 -10.10107 -10.09649 -10.08539 -10.08003 -10.07314 -10.06897 -10.06377 -10.06234 -10.06161 -10.05646 -10.05612 -1.05265 -1.01027 -0.90645 -0.87973 -0.86008 -0.82717 -0.80282 -0.74792 -0.73275 -0.70910 -0.70287 -0.68720 -0.62590 -0.61250 -0.58512 -0.57153 -0.55626 -0.54274 -0.52862 -0.51548 -0.49520 -0.49107 -0.46348 -0.45145 -0.44891 -0.43276 -0.42251 -0.41479 -0.41251 -0.40564 -0.39359 -0.39026 -0.38663 -0.38317 -0.37474 -0.35577 -0.34764 -0.34448 -0.34301 -0.33458 -0.32539 -0.32362 -0.31108 -0.30933 -0.30772 -0.29963 -0.28728 -0.24890 -0.24242 -0.23691 -0.23410 -0.21821 -0.19814 -0.07451 -0.03260 -0.03225 -0.02897 0.00176 0.04068 0.04558 0.05695 0.06811 0.07529 0.08862 0.09548 0.10248 0.10698 0.12274 0.12819 0.13161 0.13391 0.14228 0.14308 0.14867 0.16056 0.16801 0.17420 0.17923 0.18090 0.19474 0.20167 0.22178 0.23136 0.24021 0.25386 0.27347 0.27559 0.28119 0.28528 0.29292 0.30379 0.31395 0.32117 0.32865 0.35068 0.36595 0.37703 0.39091 0.39453 0.40364 0.40582 0.40778 0.42726 0.43768 0.44137 0.44444 0.44660 0.45364 0.45935 0.46954 0.47830 0.48334 0.48415 0.48686 0.48970 0.49834 0.50142 0.50470 0.52797 0.53152 0.53587 0.54517 0.55459 0.56300 0.57703 0.58172 0.58901 0.59997 0.60142 0.60548 0.61025 0.61183 0.61798 0.62022 0.62501 0.62671 0.63066 0.63510 0.63851 0.65141 0.65656 0.66175 0.67484 0.67906 0.68590 0.69135 0.69415 0.69703 0.71341 0.71581 0.72715 0.72764 0.73868 0.74703 0.76462 0.76880 0.77245 0.80374 0.80774 0.81390 0.82197 0.83119 0.83214 0.85069 0.85770 0.89762 0.90196 0.91309 0.92457 0.94138 0.94186 0.95631 0.96405 0.97454 0.99815 1.05028 1.05395 1.07672 1.09834 1.10376 1.10914 1.11735 1.13241 1.13638 1.14386 1.16250 1.16874 1.20070 1.20263 1.21441 1.21532 1.22120 1.22714 1.22922 1.24752 1.25149 1.25765 1.26441 1.27174 1.27613 1.29025 1.30460 1.31068 1.32150 1.35494 1.37186 1.43518 1.43835 1.44885 1.45514 1.47222 1.48051 1.49852 1.59823 1.60808 1.60858 1.62536 1.64459 1.65782 1.65917 1.66755 1.67768 1.68087 1.70221 1.70436 1.72139 1.72769 1.73356 1.73592 1.73814 1.74283 1.74454 1.74989 1.75503 1.76275 1.76965 1.77816 1.79322 1.79622 1.80280 1.80965 1.82310 1.84159 1.84862 1.86484 1.87151 1.87431 1.88870 1.90256 1.92584 1.93794 1.94694 1.95694 1.95763 1.96870 1.97741 1.99019 1.99518 2.00228 2.00279 2.00353 2.01862 2.03971 2.05283 2.08528 2.11959 2.12274 2.15211 2.15409 2.16553 2.17038 2.18016 2.18282 2.18474 2.20865 2.22058 2.23449 2.24587 2.26445 2.27591 2.27744 2.29006 2.31456 2.31591 2.32269 2.32924 2.33221 2.36439 2.36673 2.38256 2.40969 2.41856 2.44626 2.47539 2.49961 2.50175 2.50390 2.53476 2.57362 2.60267 2.62611 2.63387 2.63510 2.65417 2.66111 2.67597 2.68370 2.68655 2.72276 2.72688 2.73794 2.73867 2.74410 2.78374 2.79271 2.81268 2.81939 2.83975 2.85024 2.88447 2.89694 2.92164 2.93230 2.93751 2.96960 2.97685 3.00792 3.02000 3.03235 3.04015 3.08138 3.08963 3.10267 3.10979 3.12951 3.17142 3.18112 3.19832 3.28062 3.32666 3.40576 3.45660 3.52095 3.54446 3.61995 3.70019 3.74260 3.75762 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 C O C H H C H H C C C C C H C H C N N N H H O H H C C C C H C H C H H H 0.361688 -0.432947 0.107650 0.064899 0.074785 0.158299 0.067453 0.068519 0.349434 -0.268611 -0.175301 0.019130 -0.007901 0.072119 -0.073029 0.076143 0.050341 -0.106320 -0.198131 -0.319398 0.184039 0.189772 -0.410523 0.067893 0.070413 0.132119 -0.098606 -0.118632 -0.056685 0.049703 -0.047398 0.045961 -0.074678 0.061232 0.060146 0.056421 -0.00000 -9.11644194e-01 1.75152016e+00 -3.15951221e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3172 4.4519 -8.0307 9.4700 -126.1049 -127.7601 -114.1184 31.2433 5.1100 10.5588 -3.4437 -5.0990 8.5427 31.2433 5.1100 10.5588 -53.1380 45.2982 -26.2081 -34.2636 165.0665 -60.0969 -47.2349 -7.1490 -28.0446 0.4624 -13113.6672 -1309.4568 -532.6254 698.9403 85.6110 353.5777 38.7732 24.2925 52.4543 -2822.3721 -2365.8578 -313.7012 203.8584 -100.5518 15.3712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -932.693548 2.495E-9 6.055E-6 4.5517192,-10.9717605,6.4200413,21.6281949,-9.2063265,-1.6027592 C01 [X(C16H15N3O2)] 1.0331804 -2.3953561 -2.6601208 -0.000009362 0.000011528 0.000000571 0.000006888 -0.000005870 -0.000003914 -0.000000127 0.000007863 0.000005410 0.000000935 -0.000002979 0.000006054 -0.000000584 0.000004790 0.000005697 -0.000003986 0.000002781 -0.000002084 0.000002632 0.000000785 -0.000000370 -0.000001335 0.000003306 0.000000119 -0.000000625 0.000002569 -0.000001909 -0.000004675 -0.000000070 -0.000004036 0.000000121 -0.000000128 0.000000095 -0.000000447 -0.000001002 0.000001163 -0.000000479 0.000001572 -0.000003267 -0.000000249 0.000001566 -0.000004025 0.000000228 0.000000125 -0.000000796 0.000000100 0.000000890 -0.000005660 0.000005805 -0.000000485 0.000015799 -0.000002743 0.000000348 0.000002877 0.000007993 -0.000007139 0.000006617 -0.000006149 -0.000004909 -0.000001064 0.000001830 0.000007063 0.000001030 0.000002326 0.000000131 0.000004030 0.000002815 -0.000000852 0.000008003 0.000000062 0.000000061 0.000002105 0.000000416 -0.000000318 -0.000002561 -0.000026365 0.000009957 -0.000010706 0.000023422 -0.000008880 0.000002883 0.000010839 -0.000010035 0.000013197 -0.000006468 0.000003834 -0.000010710 -0.000004243 0.000005249 -0.000002880 0.000002159 -0.000002758 -0.000014089 -0.000003780 -0.000001895 -0.000003347 0.000000755 -0.000005910 0.000005702 0.000002011 0.000001183 -0.000005169 0.000000256 -0.000007486 -0.000000349 0.000000023 -0.000004888 -0.000004415 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4868,.2142,.3804;3.0815,.1924,1.5395;1.3757,1.1363,-.4346;1.3211,1.6757,.5219;1.1086,1.8518,-1.2243;.3789,-.0027,-.4224;.6011,-.7075,.3969;.4049,-.5625,-1.3733;-1.9822,-.2238,-.1794;-3.2308,.4209,.0035;-1.9447,-1.6176,-.2911;-4.4112,-.3361,.0713;-3.1286,-2.349,-.2209;-.9944,-2.1338,-.4304;-4.3618,-1.7198,-.0409;-3.0818,-3.4371,-.309;-3.2693,1.8374,.1156;-3.3135,2.9998,.2075;4.7389,-.2104,-.0137;2.7246,.6858,-.6501;4.9572,-.1202,-1.0012;3.0588,.6084,-1.6047;-.9075,.5769,-.233;-5.3618,.1814,.213;-5.2806,-2.3061,.0123;5.7721,-.7365,.7636;6.9593,-1.0889,.0948;5.6976,-.9316,2.1537;8.0392,-1.6186,.7917;7.0253,-.9403,-.9869;6.7901,-1.4647,2.8369;4.7911,-.6651,2.6913;7.9654,-1.812,2.1723;8.9488,-1.8824,.2459;6.7126,-1.6081,3.9181;8.8134,-2.2274,2.7214; Gaussian 16 GINC-NODE03 DANIEL452 otimização de geometria e frequência do hdch3_teste_solvente EM64L-G16RevC.01 102 C1[X(C16H15N3O2)] RM06L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/def2SVP 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 0 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4868,.2142,.3804;3.0815,.1924,1.5395;1.3757,1.1363,-.4346;1.3211,1.6757,.5219;1.1086,1.8518,-1.2243;.3789,-.0027,-.4224;.6011,-.7075,.3969;.4049,-.5625,-1.3733;-1.9822,-.2238,-.1794;-3.2308,.4209,.0035;-1.9447,-1.6176,-.2911;-4.4112,-.3361,.0713;-3.1286,-2.349,-.2209;-.9944,-2.1338,-.4304;-4.3618,-1.7198,-.0409;-3.0817,-3.4371,-.309;-3.2693,1.8374,.1156;-3.3135,2.9998,.2075;4.7389,-.2104,-.0137;2.7246,.6858,-.6501;4.9572,-.1202,-1.0012;3.0588,.6084,-1.6047;-.9075,.5769,-.233;-5.3618,.1814,.213;-5.2806,-2.3061,.0123;5.7721,-.7365,.7636;6.9593,-1.0889,.0948;5.6976,-.9316,2.1537;8.0392,-1.6186,.7917;7.0253,-.9403,-.9869;6.7901,-1.4647,2.8369;4.7911,-.6651,2.6913;7.9654,-1.812,2.1723;8.9488,-1.8824,.2459;6.7126,-1.6081,3.9181;8.8134,-2.2274,2.7214; otimização de geometria e frequência do hdch3_teste_solvente 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 12 16 12 1 1 12 1 1 12 12 12 12 12 1 12 1 12 14 14 14 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 1 0 0 0 0 0 1 0 1 0 2 2 2 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "HD-C6H5.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 1 1 1 3 3 3 3 6 6 6 9 9 9 10 10 11 11 12 12 13 13 15 17 19 19 20 26 26 27 27 28 28 29 29 31 31 33 2 19 20 4 5 6 20 7 8 23 10 11 23 12 17 13 14 15 24 15 16 25 18 21 26 22 27 28 29 30 31 32 33 34 33 35 36 1.2281 1.3797 1.3658 1.0995 1.0985 1.5136 1.4384 1.1033 1.1037 1.4237 1.4171 1.3987 1.3413 1.4039 1.4215 1.3934 1.0903 1.3892 1.0915 1.396 1.0927 1.0912 1.1669 1.0153 1.3959 1.0144 1.4075 1.4057 1.3901 1.0938 1.3945 1.0872 1.396 1.0931 1.3941 1.0934 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 19 4 4 4 5 5 6 3 3 3 7 7 8 10 10 11 9 9 12 9 9 13 10 10 15 11 11 15 12 12 13 1 1 21 1 1 3 6 19 19 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 19 19 19 20 20 20 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 19 20 20 5 6 20 6 20 20 7 8 23 8 23 23 11 23 23 12 17 17 13 14 14 15 24 24 15 16 16 13 25 25 21 26 26 3 22 22 9 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 124.3074 122.2826 113.4059 107.0894 109.2377 109.2969 109.623 108.9205 112.524 110.7382 111.052 106.8409 108.1254 110.0705 110.0219 119.1642 116.0732 124.7625 120.1164 119.172 120.7116 119.7489 120.3563 119.8947 120.2164 118.8724 120.9111 121.3635 118.8278 119.8087 119.3905 120.0846 120.5248 116.4585 128.9514 114.583 121.2301 119.985 118.2898 119.0963 117.0034 124.3187 118.6779 120.8225 119.1304 120.0471 119.7407 119.9453 120.3139 120.5003 119.2113 120.2884 121.4737 118.6247 119.9015 118.785 120.5835 120.6315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 10 10 17 17 18 18 1 1 -1 -2 180.6206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 20 20 2 2 19 19 4 4 4 5 5 5 20 20 20 4 4 5 5 6 6 3 7 8 11 11 23 23 10 10 23 23 10 11 9 9 17 17 9 9 14 14 10 10 24 24 11 11 16 16 1 1 21 21 19 19 28 28 19 19 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 23 23 23 10 10 10 10 11 11 11 11 23 23 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 21 26 21 26 3 22 3 22 7 8 23 7 8 23 7 8 23 1 22 1 22 1 22 9 9 9 12 17 12 17 13 14 13 14 6 6 15 24 15 24 15 16 15 16 13 25 13 25 12 25 12 25 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -178.696 0.273 0.5819 179.5509 -2.5059 -174.2954 178.1997 6.4102 -60.1538 179.7019 59.7142 -177.2094 62.6463 -57.3413 61.4225 -58.7218 -178.7095 38.6025 -149.4728 155.2921 -32.7832 -82.9401 88.9847 -179.7954 -59.4986 59.557 0.0206 -179.9312 179.9772 0.0255 -0.022 -179.8849 -179.9746 0.1626 -179.6604 0.2935 -0.0213 179.9804 179.9297 -0.0686 0.0246 -179.9378 179.888 -0.0743 0.0231 179.9856 -179.9786 -0.0161 -0.025 -179.9872 179.937 -0.0253 -179.8696 0.1141 -0.8846 179.0991 179.932 -0.0222 -0.0527 179.9931 -179.9621 -0.0815 0.0214 179.902 0.0323 -179.9509 179.986 0.0029 0.0309 179.9582 -179.8493 0.078 0.0199 -179.9578 -179.9971 0.0251 -0.0517 179.926 -179.9781 -0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00159 0.00271 0.00283 0.00493 0.00587 0.00835 0.01437 0.01602 0.01696 0.01717 0.01779 0.01809 0.01842 0.02036 0.02222 0.02267 0.02289 0.02364 0.02550 0.02562 0.02759 0.02852 0.02865 0.02941 0.03029 0.03246 0.04005 0.04389 0.04611 0.05948 0.06245 0.08144 0.08608 0.09769 0.10093 0.10363 0.10583 0.10705 0.11295 0.11409 0.11451 0.11897 0.11904 0.12049 0.12329 0.12712 0.14042 0.14767 0.16021 0.16888 0.17232 0.18010 0.18850 0.18907 0.19047 0.19492 0.19774 0.20838 0.21773 0.23749 0.24970 0.27345 0.29447 0.30849 0.31653 0.32416 0.33110 0.34057 0.34392 0.34433 0.35210 0.35458 0.35674 0.35705 0.35908 0.36017 0.36046 0.36274 0.36404 0.36662 0.37585 0.39512 0.39819 0.40350 0.41139 0.42549 0.44113 0.44473 0.46399 0.47093 0.47836 0.47939 0.48447 0.48687 0.51203 0.51913 0.52110 0.59138 0.59659 0.81712 1.21251 Angle between quadratic step and forces= 72.14 degrees. 1 2 0.00086890 0.00000030 0.00000009 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.32075 2.60721 2.58091 2.07773 2.07590 2.86033 2.71813 2.08487 2.08575 2.69038 2.67785 2.64318 2.53461 2.65300 2.68625 2.63322 2.06043 2.62513 2.06268 2.63814 2.06485 2.06208 2.20503 1.91858 2.63791 1.91696 2.65976 2.65632 2.62699 2.06708 2.63515 2.05450 2.63804 2.06567 2.63453 2.06623 2.06415 2.16957 2.13423 1.97931 1.86906 1.90656 1.90759 1.91328 1.90102 1.96391 1.93275 1.93822 1.86472 1.88714 1.92109 1.92024 2.07981 2.02586 2.17752 2.09643 2.07994 2.10681 2.09001 2.10061 2.09256 2.09817 2.07472 2.11030 2.11819 2.07394 2.09106 2.08376 2.09587 2.10356 2.03258 2.25063 1.99985 2.11586 2.09413 2.06455 2.07862 2.04209 2.16977 2.07132 2.10875 2.07922 2.09522 2.08987 2.09344 2.09987 2.10313 2.08063 2.09943 2.12012 2.07039 2.09268 2.07319 2.10458 2.10542 3.15242 3.14222 -3.11883 0.00477 0.01016 3.13375 -0.04374 -3.04203 3.11017 0.11188 -1.04988 3.13639 1.04221 -3.09289 1.09338 -1.00080 1.07202 -1.02489 -3.11907 0.67374 -2.60879 2.71036 -0.57217 -1.44758 1.55308 -3.13802 -1.03845 1.03947 0.00036 -3.14039 3.14120 0.00044 -0.00038 -3.13958 -3.14115 0.00284 -3.13567 0.00512 -0.00037 3.14125 3.14037 -0.00120 0.00043 -3.14051 3.13964 -0.00130 0.00040 3.14134 -3.14122 -0.00028 -0.00044 -3.14137 3.14049 -0.00044 -3.13932 0.00199 -0.01544 3.12587 3.14041 -0.00039 -0.00092 3.14147 -3.14093 -0.00142 0.00037 3.13988 0.00056 -3.14073 3.14135 0.00005 0.00054 3.14086 -3.13896 0.00136 0.00035 -3.14086 -3.14154 0.00044 -0.00090 3.14030 -3.14121 -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 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00008 0.00004 0.00007 -0.00004 -0.00005 0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00008 0.00000 0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00012 0.00030 0.00004 0.00036 0.00011 0.00060 -0.00016 0.00054 -0.00023 -0.00008 -0.00005 -0.00007 -0.00013 -0.00010 -0.00012 -0.00022 -0.00019 -0.00021 -0.00119 -0.00045 -0.00115 -0.00041 -0.00108 -0.00034 -0.00029 -0.00033 -0.00032 0.00004 0.00002 0.00007 0.00006 -0.00003 -0.00003 -0.00007 -0.00007 0.00034 0.00037 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00009 0.00008 -0.00017 -0.00017 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00008 0.00004 0.00007 -0.00004 -0.00005 0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00008 0.00000 0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00012 0.00030 0.00004 0.00036 0.00011 0.00060 -0.00016 0.00054 -0.00023 -0.00008 -0.00005 -0.00007 -0.00013 -0.00010 -0.00012 -0.00022 -0.00019 -0.00021 -0.00119 -0.00045 -0.00115 -0.00041 -0.00108 -0.00034 -0.00029 -0.00033 -0.00032 0.00004 0.00002 0.00007 0.00006 -0.00003 -0.00003 -0.00007 -0.00007 0.00034 0.00037 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00009 0.00008 -0.00017 -0.00017 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 2.32074 2.60723 2.58089 2.07772 2.07591 2.86033 2.71813 2.08488 2.08575 2.69037 2.67785 2.64318 2.53461 2.65300 2.68625 2.63322 2.06043 2.62513 2.06268 2.63814 2.06485 2.06208 2.20503 1.91858 2.63789 1.91695 2.65980 2.65635 2.62697 2.06708 2.63514 2.05450 2.63806 2.06568 2.63452 2.06624 2.06415 2.16952 2.13427 1.97933 1.86909 1.90654 1.90751 1.91332 1.90110 1.96388 1.93269 1.93825 1.86474 1.88714 1.92112 1.92024 2.07981 2.02586 2.17751 2.09643 2.07993 2.10683 2.09001 2.10061 2.09256 2.09817 2.07471 2.11030 2.11819 2.07394 2.09105 2.08376 2.09588 2.10355 2.03260 2.25061 1.99985 2.11588 2.09413 2.06463 2.07863 2.04210 2.16981 2.07128 2.10878 2.07916 2.09524 2.08988 2.09340 2.09991 2.10313 2.08063 2.09943 2.12014 2.07037 2.09267 2.07317 2.10459 2.10542 3.15248 3.14210 -3.11854 0.00480 0.01052 3.13386 -0.04314 -3.04219 3.11071 0.11165 -1.04996 3.13634 1.04214 -3.09301 1.09329 -1.00091 1.07181 -1.02508 -3.11928 0.67255 -2.60924 2.70920 -0.57259 -1.44866 1.55273 -3.13831 -1.03877 1.03914 0.00040 -3.14037 3.14127 0.00050 -0.00042 -3.13961 -3.14122 0.00277 -3.13533 0.00550 -0.00039 3.14124 3.14037 -0.00119 0.00043 -3.14050 3.13964 -0.00129 0.00039 3.14133 -3.14124 -0.00030 -0.00041 -3.14136 3.14051 -0.00044 -3.13923 0.00207 -0.01561 3.12570 3.14041 -0.00038 -0.00091 3.14149 -3.14094 -0.00145 0.00035 3.13985 0.00057 -3.14072 3.14136 0.00006 0.00055 3.14087 -3.13894 0.00138 0.00032 -3.14087 -3.14157 0.00042 -0.00089 3.14031 -3.14119 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002678 0.000869 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.379336e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 369 A 369 630 390 74 74 1442.5359854000 36 36 36 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion 2-Methyl-1-Propanol 16.777000 1.947420 0.000000 1.228087 0.000000 2.443619 2.774507 0.000000 2.616443 2.516792 1.099485 0.000000 3.303356 3.779430 1.098521 1.767901 0.000000 3.217160 3.345284 1.513623 2.143966 2.148162 0.000000 3.029369 2.875395 2.165847 2.492664 3.071705 1.103267 0.000000 3.629949 4.027199 2.170141 3.072601 2.519153 1.103732 1.786919 0.000000 5.514976 5.363675 3.631862 3.874544 3.866910 2.383900 2.690588 2.690451 0.000000 6.731287 6.500490 4.682210 4.750078 4.731293 3.659372 4.013837 4.010121 1.417059 0.000000 5.771203 5.647076 4.316136 4.708705 4.714820 2.832675 2.789685 2.793717 1.398712 2.428214 0.000000 7.923147 7.653467 5.992628 6.091790 6.077278 4.827041 5.036534 5.033206 2.444471 1.403909 2.803104 0.000000 7.120054 6.937125 5.699266 6.045673 6.050382 4.224752 4.121525 4.123763 2.415011 2.780827 1.393441 2.404621 0.000000 5.123644 5.089690 4.038694 4.558599 4.575783 2.535279 2.294439 2.305701 2.164871 3.422857 1.090331 3.893302 2.155219 0.000000 8.094309 7.845825 6.421118 6.643925 6.639401 5.056520 5.083937 5.082924 2.814164 2.421513 2.432191 1.389160 1.396046 3.414989 0.000000 7.546693 7.387542 6.387505 6.798236 6.809455 4.876874 4.638123 4.642492 3.398642 3.873482 2.145671 3.395352 1.092670 2.463762 2.158577 0.000000 6.953366 6.713137 4.729677 4.611224 4.578359 4.121328 4.640605 4.634268 2.447948 1.421502 3.722520 2.455619 4.202283 4.609102 3.724522 5.294914 0.000000 7.350773 7.110025 5.086619 4.830393 4.787851 4.800706 5.394808 5.386681 3.509153 2.588317 4.841781 3.514480 5.369127 5.669158 4.841017 6.461764 1.166853 0.000000 1.379676 2.306881 3.647235 3.940216 4.347082 4.384023 4.187807 4.555893 6.723200 7.994696 6.835763 9.151394 8.155693 6.061747 9.225095 8.465336 8.266916 8.671609 0.000000 1.365757 2.272693 1.438375 2.079189 2.073735 2.455196 2.747147 2.731708 4.816938 5.996972 5.218851 7.244583 6.607152 4.672234 7.508319 7.129395 6.151327 6.522954 2.294743 0.000000 2.045112 3.173408 3.837555 4.331899 4.330084 4.616147 4.612495 4.588803 6.988629 8.267075 7.098005 9.432020 8.423575 6.308896 9.503888 8.723829 8.529582 8.921872 1.015270 2.399443 0.000000 2.068605 3.171671 2.116831 2.946412 2.343958 2.992205 3.432013 2.909982 5.304386 6.494699 5.631677 7.713804 6.996146 5.032693 7.932972 7.466719 6.671984 7.043480 2.454453 1.014409 2.121007 0.000000 4.451701 4.381997 2.359357 2.596962 2.583164 1.423687 2.078977 2.078729 1.341256 2.340462 2.427900 3.633424 3.673445 2.719263 4.152544 4.565634 2.699701 3.442902 5.705300 3.657600 5.955719 4.197006 0.000000 8.850171 8.546847 6.835488 6.854881 6.835285 5.778687 6.031510 6.026953 3.426295 2.154588 3.894480 1.091521 3.402652 4.984738 2.163111 4.308657 2.670259 3.484043 10.110829 8.147883 10.394472 8.625129 4.493924 0.000000 9.129836 8.859989 7.507022 7.726369 7.722593 6.125731 6.107149 6.106136 3.905350 3.411463 3.419720 2.154117 2.164982 4.312394 1.091204 2.493466 4.607024 5.662143 10.236383 8.571638 10.517459 8.980828 5.243593 2.496891 0.000000 2.504717 2.950290 4.926681 5.068345 5.692043 5.570601 5.184148 5.779604 7.828281 9.108776 7.838227 10.214696 9.099085 7.011756 10.213263 9.318529 9.422972 9.839661 1.395922 3.648199 2.039251 3.844448 6.880130 11.185231 11.188873 0.000000 3.719998 4.332021 6.034010 6.293995 6.679705 6.689457 6.376877 6.737421 8.987483 10.301766 8.928034 11.395462 10.171281 8.039299 11.339516 10.319911 10.639018 11.057240 2.390349 4.651647 2.479566 4.580713 8.047979 12.386976 12.300585 1.407486 0.000000 3.057048 2.912876 5.445662 5.349221 6.341701 5.982281 5.395536 6.370946 8.057568 9.282740 8.053102 10.338268 9.249385 7.273698 10.326172 9.456208 9.603508 10.022244 2.477309 4.395075 3.340644 4.843617 7.183328 11.283427 11.269265 1.405667 2.419871 0.000000 4.924751 5.330820 7.314130 7.487142 8.008817 7.922435 7.504156 8.005334 10.164523 11.480144 10.042439 12.537022 11.237445 9.130504 12.429351 11.322301 11.844141 12.270142 3.677466 5.969496 3.867677 5.958748 9.269014 13.533709 13.360301 2.432810 1.390143 2.794603 0.000000 3.965312 4.818635 6.044499 6.454252 6.546709 6.735875 6.575739 6.642424 9.071994 10.393337 9.022396 11.501262 10.279796 8.127171 11.452907 10.432955 10.719622 11.128493 2.589871 4.610226 2.224882 4.302674 8.111746 12.495506 12.421734 2.162511 1.093849 3.409735 2.156797 0.000000 4.445853 4.264185 6.839941 6.717941 7.731241 7.339207 6.695661 7.701367 9.359057 10.583116 9.279260 11.592774 10.417037 8.468921 11.520094 10.547093 10.931684 11.354738 3.729214 5.771750 4.460778 6.160239 8.535019 12.540474 12.425332 2.421813 2.772959 1.394460 2.401390 3.866808 0.000000 2.795488 2.232614 4.968034 4.714386 5.935216 5.440647 4.777257 5.980787 7.369712 8.529553 7.427774 9.573614 8.604543 6.736018 9.609993 8.869421 8.824170 9.235002 2.743495 4.154574 3.736163 4.803983 6.524405 10.485149 10.550251 2.164160 3.409271 1.087192 3.881769 4.312441 2.157989 0.000000 5.232081 5.317001 7.675499 7.683323 8.483841 8.219514 7.655445 8.443559 10.344463 11.620847 10.213516 12.640141 11.361962 9.335771 12.524655 11.438430 11.990279 12.418884 4.213557 6.455352 4.688575 6.648201 9.498490 13.617132 13.430061 2.819840 2.418923 2.432724 1.395991 3.409454 1.394133 3.414864 0.000000 5.852174 6.356368 8.180998 8.421246 8.807649 8.799028 8.431414 8.795609 11.064340 12.397865 10.909956 13.450367 12.095512 9.969434 13.314724 12.143323 12.772498 13.198618 4.537216 6.792659 4.538087 6.657402 10.169833 14.458688 14.237664 3.416503 2.147227 3.887633 1.093107 2.471328 3.398181 4.974816 2.164007 0.000000 5.122730 4.699421 7.413565 7.168313 8.355810 7.844260 7.110627 8.299346 9.711092 10.877107 9.626299 11.838699 10.701892 8.864764 11.761307 10.823241 11.223584 11.641520 4.616102 6.483457 5.430910 6.983158 8.948304 12.756199 12.632455 3.405132 3.866315 2.144978 3.396202 4.960158 1.093402 2.467114 2.158458 4.308219 0.000000 6.309877 6.332977 8.751832 8.729538 9.569297 9.272114 8.669228 9.499498 11.356638 12.627812 11.188481 13.619440 12.299733 10.302201 13.471177 12.334502 13.011673 13.442676 5.305698 7.545040 5.759201 7.737684 10.539844 14.595504 14.352168 3.912137 3.410701 3.421853 2.166466 4.313419 2.165300 4.315176 1.092302 2.503061 2.495763 0.000000 C16H15N3O2 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 0 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8859,-.7536,-.1414;-1.6467,-.4819,1.0321;.4027,-1.5202,-.5235;.3839,-1.8765,.5165;.8495,-2.3193,-1.1305;1.2611,-.2764,-.609;.8556,.5231,.0341;1.3051,.1046,-1.644;3.53,.2868,-.1424;4.8037,-.15,.299;3.3594,1.6242,-.5147;5.8763,.7537,.3598;4.4379,2.5039,-.4465;2.3873,1.9816,-.8555;5.6952,2.0798,-.0126;4.2875,3.5456,-.74;4.9777,-1.5095,.6761;5.1329,-2.6235,.9869;-3.111,-.5684,-.7485;-.9447,-1.2916,-.9721;-3.182,-.8534,-1.7203;-1.1524,-1.4223,-1.9563;2.5643,-.6437,-.169;6.8486,.3956,.7031;6.5303,2.7805,.0357;-4.2905,-.0555,-.206;-5.4065,.0207,-1.0603;-4.427,.3822,1.1228;-6.6215,.5173,-.6023;-5.3085,-.3177,-2.0958;-5.6529,.8781,1.5653;-3.5788,.3311,1.8008;-6.7572,.9516,.7174;-7.4713,.564,-1.2882;-5.7389,1.2129,2.6026;-7.7114,1.3414,1.0789; 0.8381234 0.0938373 0.0895697 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 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= 378 378 378 378 378 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -932.693548047991 -932.693548048 1 9.237444745160e+02 -5.052258742087e+03 1.753283731923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147171338 LenY= 2147018797 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 16.7770, EpsInf= 1.9474) 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. 11023 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2147483648 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= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.02D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 8.92D+01 3.07D+00. 108 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.63D+00 1.37D-01. 108 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.19D-02 8.11D-03. 108 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.42D-05 3.69D-04. 89 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.72D-08 1.71D-05. 14 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.03D-11 3.73D-07. 3 vectors produced by pass 7 Test12= 2.18D-14 1.00D-09 XBig12= 1.45D-14 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 646 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.896 -31.020 250.266 15.802 -1.287 213.079 416.372 -42.728 349.387 26.350 -5.839 288.510 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) PT31978.600S 2024-02-22T13:16:53.000 -19.02064 -18.93915 -14.21824 -14.20573 -14.18481 -10.18686 -10.14698 -10.11793 -10.11134 -10.10984 -10.10107 -10.09649 -10.08539 -10.08003 -10.07314 -10.06897 -10.06377 -10.06234 -10.06161 -10.05646 -10.05612 -1.05265 -1.01027 -0.90645 -0.87973 -0.86008 -0.82717 -0.80282 -0.74792 -0.73275 -0.70910 -0.70287 -0.68720 -0.62590 -0.61250 -0.58512 -0.57153 -0.55626 -0.54274 -0.52862 -0.51548 -0.49520 -0.49107 -0.46348 -0.45145 -0.44891 -0.43276 -0.42251 -0.41479 -0.41251 -0.40564 -0.39359 -0.39026 -0.38663 -0.38317 -0.37474 -0.35577 -0.34764 -0.34448 -0.34301 -0.33458 -0.32539 -0.32362 -0.31108 -0.30933 -0.30772 -0.29963 -0.28728 -0.24890 -0.24242 -0.23691 -0.23410 -0.21821 -0.19814 -0.07451 -0.03260 -0.03225 -0.02897 0.00176 0.04068 0.04558 0.05695 0.06811 0.07529 0.08862 0.09548 0.10248 0.10698 0.12274 0.12819 0.13161 0.13391 0.14228 0.14308 0.14867 0.16056 0.16801 0.17420 0.17923 0.18090 0.19474 0.20167 0.22178 0.23136 0.24021 0.25386 0.27347 0.27559 0.28119 0.28528 0.29292 0.30379 0.31395 0.32117 0.32865 0.35068 0.36595 0.37703 0.39091 0.39453 0.40364 0.40582 0.40778 0.42726 0.43768 0.44137 0.44444 0.44660 0.45364 0.45935 0.46954 0.47830 0.48334 0.48415 0.48686 0.48970 0.49834 0.50142 0.50470 0.52797 0.53152 0.53587 0.54517 0.55459 0.56300 0.57703 0.58172 0.58901 0.59997 0.60142 0.60548 0.61025 0.61183 0.61798 0.62022 0.62501 0.62671 0.63066 0.63510 0.63851 0.65141 0.65656 0.66175 0.67484 0.67906 0.68590 0.69135 0.69415 0.69703 0.71341 0.71581 0.72715 0.72764 0.73868 0.74703 0.76462 0.76880 0.77245 0.80374 0.80774 0.81390 0.82197 0.83119 0.83214 0.85069 0.85770 0.89762 0.90196 0.91309 0.92457 0.94138 0.94186 0.95631 0.96405 0.97454 0.99815 1.05028 1.05395 1.07672 1.09834 1.10376 1.10914 1.11735 1.13241 1.13638 1.14386 1.16250 1.16874 1.20070 1.20263 1.21441 1.21532 1.22120 1.22714 1.22922 1.24752 1.25149 1.25765 1.26441 1.27174 1.27613 1.29025 1.30460 1.31068 1.32150 1.35494 1.37186 1.43518 1.43835 1.44885 1.45514 1.47222 1.48051 1.49852 1.59823 1.60808 1.60858 1.62536 1.64459 1.65782 1.65917 1.66755 1.67768 1.68087 1.70221 1.70436 1.72139 1.72769 1.73356 1.73592 1.73814 1.74283 1.74454 1.74989 1.75503 1.76275 1.76965 1.77816 1.79322 1.79622 1.80280 1.80965 1.82310 1.84159 1.84862 1.86484 1.87151 1.87431 1.88870 1.90256 1.92584 1.93794 1.94694 1.95694 1.95763 1.96870 1.97741 1.99019 1.99518 2.00228 2.00279 2.00353 2.01862 2.03971 2.05283 2.08528 2.11959 2.12274 2.15211 2.15409 2.16553 2.17038 2.18016 2.18282 2.18474 2.20865 2.22058 2.23449 2.24587 2.26445 2.27591 2.27744 2.29006 2.31456 2.31591 2.32269 2.32924 2.33221 2.36439 2.36673 2.38256 2.40969 2.41856 2.44626 2.47539 2.49961 2.50175 2.50390 2.53476 2.57362 2.60267 2.62611 2.63387 2.63510 2.65417 2.66111 2.67597 2.68370 2.68655 2.72276 2.72688 2.73794 2.73867 2.74410 2.78374 2.79271 2.81268 2.81939 2.83975 2.85024 2.88447 2.89694 2.92164 2.93230 2.93751 2.96960 2.97685 3.00792 3.02000 3.03235 3.04015 3.08138 3.08963 3.10267 3.10979 3.12951 3.17142 3.18112 3.19832 3.28062 3.32666 3.40576 3.45660 3.52095 3.54446 3.61995 3.70019 3.74260 3.75762 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 C O C H H C H H C C C C C H C H C N N N H H O H H C C C C H C H C H H H 0.361688 -0.432947 0.107650 0.064899 0.074785 0.158299 0.067453 0.068519 0.349433 -0.268611 -0.175301 0.019130 -0.007902 0.072119 -0.073029 0.076143 0.050340 -0.106319 -0.198132 -0.319398 0.184039 0.189772 -0.410523 0.067893 0.070413 0.132118 -0.098605 -0.118632 -0.056686 0.049703 -0.047398 0.045961 -0.074678 0.061233 0.060146 0.056421 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 10 11 12 13 15 17 18 19 20 23 26 27 28 29 31 33 C O C C C C C C C C C N N N O C C C C C C 0.361688 -0.432947 0.247334 0.294272 0.349433 -0.268611 -0.103182 0.087023 0.068241 -0.002616 0.050340 -0.106319 -0.014093 -0.129626 -0.410523 0.132118 -0.048902 -0.072670 0.004547 0.012748 -0.018256 -0.00000 -9.11642759e-01 1.75151760e+00 -3.15950865e+00 3.41895619e+02 -3.10196010e+01 2.50266252e+02 1.58021726e+01 -1.28708502e+00 2.13079053e+02 -8.8771 0.0007 0.0008 0.0008 1.0470 5.8683 15.2695 21.2703 22.5880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3948 20.9443 22.5445 49.2044 62.7814 65.1348 89.6558 127.1656 151.7221 156.2491 165.7861 225.7212 245.5869 247.6889 309.1585 317.0038 354.0594 379.4603 399.0189 408.2484 420.1317 462.1456 514.1869 517.8214 520.2669 568.0441 599.6596 602.8578 623.1664 625.6946 644.2782 713.1685 733.3734 758.7198 759.8061 765.9907 769.3308 771.1934 827.9352 839.8505 850.8299 867.4090 874.6215 905.7506 966.8054 984.2585 1003.3042 1003.9729 1007.0156 1009.4707 1054.8019 1056.1439 1074.2407 1102.7563 1110.5195 1131.7253 1144.7223 1151.2777 1165.3065 1170.4296 1178.3816 1229.0753 1243.8660 1276.1020 1285.8273 1310.9244 1318.1060 1328.7356 1333.2847 1346.4573 1407.1837 1415.1011 1421.9305 1439.6993 1465.8123 1474.2929 1486.9661 1531.2849 1532.3436 1556.9318 1583.4727 1640.6408 1659.8270 1667.7716 1675.1279 1768.6409 2325.4621 3018.9079 3071.6311 3094.7807 3149.8734 3168.0957 3175.7962 3184.6168 3186.9769 3197.3877 3198.8672 3211.7100 3222.3143 3252.6222 3609.8910 3634.7496 5.0074 5.0146 5.7206 6.4642 5.8872 5.8216 8.5166 5.1624 4.4041 2.2838 6.6731 5.2821 5.0255 5.6566 3.5174 4.9403 6.7376 1.1606 4.7313 4.0943 2.9711 7.1896 3.2953 5.4700 2.8850 1.1860 4.9881 7.2063 6.3153 6.3452 5.3899 1.7541 2.4175 3.3064 2.4315 2.0983 5.9258 2.0559 1.6073 1.2597 6.0574 1.5678 4.3824 1.4725 1.3648 1.3478 1.2795 1.3349 3.3177 5.0883 2.2717 4.5913 1.9636 1.4745 2.9060 1.6388 1.9895 1.0684 1.1406 3.0383 1.1192 2.8310 1.2380 1.5997 1.8930 2.0830 2.0564 1.5713 1.1398 1.4244 6.5961 5.3311 1.1243 1.7022 1.1628 2.5412 2.6808 2.5131 2.7144 1.8980 2.3284 7.1000 4.4925 6.6968 6.3614 7.9652 12.6626 1.0589 1.0627 1.1092 1.1069 1.0877 1.0887 1.0946 1.0882 1.0918 1.1000 1.0989 1.0946 1.0930 1.0782 1.0794 0.0006 0.0013 0.0017 0.0092 0.0137 0.0146 0.0403 0.0492 0.0597 0.0329 0.1081 0.1586 0.1786 0.2045 0.1981 0.2925 0.4976 0.0985 0.4438 0.4020 0.3090 0.9047 0.5133 0.8642 0.4601 0.2255 1.0568 1.5431 1.4450 1.4636 1.3182 0.5257 0.7661 1.1214 0.8271 0.7254 2.0665 0.7204 0.6491 0.5235 2.5836 0.6950 1.9752 0.7117 0.7516 0.7693 0.7589 0.7927 1.9823 3.0550 1.4891 3.0174 1.3351 1.0564 2.1116 1.2367 1.5360 0.8344 0.9126 2.4523 0.9157 2.5197 1.1286 1.5348 1.8440 2.1091 2.1051 1.6345 1.1938 1.5215 7.6956 6.2898 1.3394 2.0787 1.4720 3.2542 3.4923 3.4720 3.7552 2.7107 3.4398 11.2600 7.2923 10.9746 10.5172 14.6801 40.3452 5.6860 5.9074 6.2593 6.4705 6.4319 6.4696 6.5406 6.5119 6.5760 6.6321 6.6784 6.6966 6.8128 8.2782 8.4018 3.4712 1.0556 1.6956 24.4583 1.1352 3.9350 4.5161 0.5068 4.8745 3.4735 6.9830 2.1597 2.7799 2.0014 19.4066 18.6877 4.3765 92.5977 17.7472 0.8717 0.0213 4.6518 12.6739 12.8431 34.4811 145.5720 6.7022 7.3627 4.8254 0.0763 1.8147 52.9354 11.2249 14.1321 19.3075 62.5803 9.3308 62.6841 3.1209 0.1538 11.7126 3.7420 9.3240 9.9904 2.6175 0.0115 0.5336 0.1326 2.6785 3.3436 64.5480 81.9398 33.2520 17.2345 7.8903 57.2499 1.8437 1.3884 38.2321 7.8264 10.3725 3.6180 185.6412 540.0395 60.3751 63.4898 355.3022 26.0308 40.6889 26.2011 52.3966 72.1119 10.0134 28.6247 98.3160 42.1865 59.6309 448.6603 63.2305 200.3467 1098.2997 55.2213 100.8313 159.4392 83.6307 491.4435 228.4278 42.3232 53.8892 28.2857 16.1393 13.4258 3.2878 33.0523 5.1136 5.7545 25.1513 12.8232 1.4036 2.7693 68.3520 133.4586 0.01 -0.06 0.02 0.03 -0.02 0.00 0.00 -0.09 0.02 0.02 -0.11 0.01 0.02 -0.07 0.00 -0.03 -0.07 0.03 -0.03 -0.09 0.06 -0.06 -0.04 0.04 -0.04 -0.01 0.02 -0.02 0.01 -0.03 -0.10 0.01 0.10 -0.05 0.05 0.01 -0.13 0.04 0.14 -0.12 -0.01 0.14 -0.11 0.06 0.09 -0.17 0.05 0.20 0.05 -0.00 -0.12 0.10 -0.02 -0.19 0.01 -0.07 0.02 -0.00 -0.11 0.03 -0.01 -0.15 0.04 -0.01 -0.12 0.03 -0.01 -0.04 -0.01 -0.03 0.07 -0.04 -0.13 0.09 0.12 0.03 -0.00 -0.00 -0.00 -0.12 0.03 0.08 0.18 -0.06 0.01 -0.05 0.01 -0.04 -0.26 0.07 0.10 0.24 -0.08 0.11 0.28 -0.08 0.06 0.13 -0.05 -0.01 -0.15 0.03 0.14 0.39 -0.12 0.08 0.18 -0.06 0.01 -0.10 0.00 0.02 -0.14 0.01 0.01 -0.11 -0.02 0.02 -0.11 -0.03 0.01 -0.09 -0.03 -0.03 -0.09 -0.02 -0.05 -0.09 -0.03 -0.03 -0.09 -0.03 -0.05 -0.01 -0.01 -0.04 0.04 0.01 -0.09 -0.02 -0.04 -0.07 0.08 0.01 -0.12 0.02 -0.04 -0.10 -0.06 -0.06 -0.11 0.07 -0.01 -0.15 0.01 -0.06 0.00 0.06 0.05 0.04 0.07 0.07 0.02 -0.05 0.00 -0.00 -0.13 -0.01 0.03 0.02 -0.02 0.00 -0.06 -0.02 -0.02 -0.04 -0.01 -0.07 0.12 0.03 -0.14 0.10 -0.01 0.05 0.01 0.00 0.09 0.20 -0.04 0.03 -0.14 0.05 0.12 0.27 -0.04 0.11 0.31 -0.07 0.05 -0.07 0.05 -0.01 -0.30 0.08 0.10 0.13 0.01 0.15 0.42 -0.07 0.04 -0.18 0.08 0.12 0.18 0.01 0.03 0.01 -0.10 0.10 0.04 -0.12 0.00 -0.02 -0.19 0.03 -0.04 -0.19 -0.02 -0.01 -0.21 0.01 -0.02 -0.18 -0.01 -0.01 -0.20 0.05 -0.04 -0.18 -0.02 -0.01 -0.05 -0.06 0.01 0.08 0.00 -0.02 -0.09 -0.07 0.02 0.16 -0.01 -0.01 -0.01 0.03 -0.03 -0.19 -0.05 0.01 0.12 0.01 -0.02 -0.04 -0.09 0.02 0.14 -0.12 0.03 0.19 -0.00 -0.01 -0.04 -0.01 -0.00 -0.14 -0.06 -0.05 -0.02 -0.07 -0.05 -0.12 -0.01 -0.02 -0.12 -0.10 0.03 0.26 -0.06 0.01 0.18 0.02 -0.00 0.02 -0.04 -0.08 0.09 0.11 0.07 0.00 -0.02 -0.08 0.15 -0.10 -0.14 0.10 0.13 0.07 0.06 0.16 0.13 -0.06 0.07 -0.01 0.13 -0.07 -0.14 0.21 0.20 0.13 0.05 0.09 -0.01 0.18 0.03 0.11 0.00 0.11 0.47 -0.10 -0.01 -0.02 0.09 0.02 0.09 0.13 -0.03 -0.10 0.17 0.02 -0.05 -0.07 0.06 0.02 -0.13 -0.01 -0.14 -0.10 0.01 -0.03 -0.03 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 0.01 0.07 -0.03 -0.00 0.06 -0.00 -0.04 -0.05 -0.04 0.02 0.10 -0.04 0.00 0.07 0.02 -0.02 -0.05 0.04 -0.03 -0.09 -0.04 -0.13 0.05 -0.01 -0.07 0.08 -0.07 -0.27 0.10 -0.10 -0.43 0.15 0.02 -0.04 -0.08 -0.03 0.02 0.09 -0.06 0.04 0.16 -0.02 -0.07 0.02 0.01 0.03 -0.02 -0.05 -0.14 0.04 0.02 0.07 -0.04 0.04 0.08 -0.03 -0.05 -0.09 0.02 -0.08 -0.22 0.08 -0.01 0.01 -0.02 0.05 0.14 -0.07 -0.07 -0.15 0.03 -0.00 0.04 -0.04 0.01 0.11 0.00 -0.02 0.03 0.03 -0.03 -0.08 0.05 -0.07 -0.02 0.07 -0.09 -0.14 0.09 0.03 -0.13 -0.03 0.08 -0.09 -0.05 0.01 -0.18 -0.04 0.00 -0.09 -0.03 0.02 -0.02 0.01 -0.06 -0.11 -0.05 -0.04 0.05 0.04 -0.11 -0.04 -0.02 -0.06 -0.16 -0.09 -0.11 0.04 0.03 -0.17 -0.05 -0.03 0.12 -0.00 0.02 0.23 0.02 0.03 0.08 0.30 -0.06 -0.02 0.00 0.03 0.09 0.33 -0.07 0.02 0.11 0.01 0.04 -0.14 -0.05 -0.03 0.11 0.08 -0.15 0.09 0.07 0.03 0.17 -0.03 0.01 0.09 -0.02 -0.00 0.12 -0.02 -0.04 -0.09 0.02 0.04 0.14 -0.04 -0.06 -0.06 0.02 0.01 0.20 -0.03 -0.08 -0.17 0.04 -0.06 -0.16 0.03 -0.09 -0.11 0.03 -0.13 -0.32 0.07 0.04 0.06 -0.13 0.09 0.15 -0.16 -0.01 -0.06 -0.05 -0.03 -0.20 -0.10 0.05 0.05 -0.15 -0.06 -0.01 0.16 -0.17 -0.09 0.18 0.02 0.08 0.19 -0.07 0.01 0.15 -0.03 -0.01 0.01 -0.10 0.01 0.16 0.00 -0.03 -0.16 -0.07 -0.02 -0.01 -0.14 0.03 0.29 -0.01 -0.04 -0.18 -0.08 -0.02 -0.00 -0.01 -0.00 0.03 0.00 0.01 0.04 0.03 0.05 -0.10 0.00 -0.05 -0.09 -0.01 0.01 -0.08 -0.01 -0.14 -0.08 -0.09 0.02 0.26 0.04 -0.05 -0.29 0.01 -0.06 -0.32 0.04 0.03 -0.05 0.01 0.03 -0.01 0.08 -0.01 -0.03 0.01 -0.02 0.06 -0.03 0.06 -0.02 0.09 -0.06 0.03 0.11 -0.01 -0.07 0.05 -0.07 0.08 -0.02 -0.03 0.10 0.12 -0.09 0.04 0.05 -0.11 0.13 -0.09 0.00 -0.08 -0.08 -0.01 -0.08 -0.06 0.07 -0.12 -0.12 -0.02 -0.15 -0.11 0.08 -0.17 0.04 0.01 0.01 0.06 -0.01 0.04 0.10 0.07 0.03 0.04 -0.07 0.04 0.06 -0.03 0.02 0.02 -0.07 0.04 0.04 0.01 -0.01 -0.01 -0.04 0.01 0.01 -0.08 0.06 0.01 -0.00 -0.02 -0.05 -0.05 0.00 0.22 0.00 0.07 0.47 0.06 0.13 -0.16 -0.17 -0.00 -0.03 0.22 -0.15 -0.18 -0.15 -0.01 -0.08 0.08 -0.11 0.03 -0.06 0.04 0.06 0.03 -0.03 0.00 0.01 -0.04 -0.13 -0.10 0.01 -0.15 -0.04 0.04 -0.07 -0.07 0.01 -0.09 0.09 0.05 -0.20 -0.08 0.04 -0.02 0.07 0.01 -0.07 -0.13 -0.00 -0.02 0.15 0.03 -0.10 0.14 0.06 0.03 0.10 0.01 0.02 0.27 0.03 0.02 0.02 0.04 0.05 0.02 0.03 0.01 -0.02 -0.07 0.07 -0.15 -0.11 -0.00 0.07 -0.19 -0.01 0.01 0.04 0.07 -0.11 0.24 -0.17 0.19 0.10 0.02 -0.03 -0.09 0.04 -0.05 -0.18 -0.05 0.03 0.15 0.05 -0.05 -0.20 -0.06 0.05 0.20 -0.09 0.07 0.29 -0.00 -0.01 -0.02 -0.12 0.10 0.41 0.00 -0.01 -0.01 -0.07 0.07 0.29 0.01 0.01 0.05 -0.01 0.01 0.01 0.01 -0.01 0.06 -0.05 0.02 0.01 0.05 -0.06 -0.22 0.07 -0.07 -0.30 -0.00 -0.01 -0.02 0.01 0.01 0.03 0.03 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.01 -0.04 0.06 -0.01 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.05 -0.03 -0.01 -0.04 0.03 -0.02 -0.06 -0.08 0.01 -0.02 -0.04 -0.01 -0.07 -0.08 -0.04 -0.08 -0.18 0.00 -0.07 -0.02 0.02 0.23 -0.13 0.22 0.30 0.06 -0.08 0.43 -0.02 0.01 0.07 0.08 0.06 0.08 -0.14 -0.04 0.05 0.04 0.01 -0.06 0.03 -0.00 -0.07 0.04 0.03 -0.00 0.04 -0.01 -0.02 0.03 0.03 0.06 0.04 0.04 -0.00 0.03 0.01 0.05 0.03 0.05 0.12 0.01 0.01 -0.02 -0.01 0.03 0.07 -0.04 -0.01 -0.16 0.01 -0.10 0.06 -0.02 -0.01 -0.17 0.14 -0.11 0.03 0.04 0.01 -0.08 0.03 -0.02 -0.03 0.03 0.02 0.10 -0.02 -0.01 -0.12 -0.09 0.03 -0.03 0.08 -0.03 -0.10 -0.05 0.03 0.10 -0.19 0.05 -0.04 0.13 -0.03 0.02 0.12 -0.05 -0.16 0.06 0.00 0.12 -0.11 0.06 0.17 0.23 -0.05 0.04 0.09 -0.00 0.21 0.01 0.01 -0.01 0.02 0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.26 -0.10 0.05 0.17 -0.20 -0.06 0.05 0.26 0.04 -0.14 0.56 -0.25 0.35 0.36 0.02 -0.02 -0.05 0.00 0.00 0.01 0.01 -0.04 -0.10 -0.02 0.03 0.07 -0.00 -0.02 -0.07 0.03 -0.05 -0.15 -0.03 0.02 0.03 0.00 -0.03 -0.12 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 0.00 -0.01 -0.00 0.01 0.03 -0.02 -0.00 -0.02 0.00 0.01 0.03 -0.01 0.02 -0.03 -0.06 -0.04 0.05 0.15 -0.05 0.04 0.08 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.07 0.03 0.05 0.00 0.00 -0.01 0.01 -0.06 0.15 -0.06 -0.08 0.11 0.13 -0.13 -0.18 0.14 -0.02 -0.21 0.07 0.06 -0.24 0.22 0.00 -0.08 0.08 -0.04 -0.13 -0.04 -0.01 0.06 0.10 -0.03 -0.05 -0.13 0.04 0.14 0.00 0.01 0.09 0.18 -0.05 0.09 -0.11 0.05 0.25 0.02 0.01 -0.04 -0.02 -0.00 0.34 0.05 0.06 0.02 0.03 0.02 -0.09 -0.28 0.06 -0.00 -0.02 0.04 -0.08 -0.14 0.04 -0.15 0.16 -0.08 -0.10 -0.23 0.07 0.15 -0.19 0.09 0.02 0.05 0.01 0.04 0.04 -0.01 0.00 0.06 0.00 0.01 -0.01 -0.02 0.06 0.06 -0.01 -0.02 -0.01 -0.00 0.00 0.08 0.01 -0.02 -0.06 -0.01 0.02 -0.04 -0.03 -0.05 -0.02 0.00 -0.05 -0.12 -0.01 0.04 0.10 0.03 -0.01 0.01 0.07 -0.03 0.17 0.10 -0.11 0.32 0.15 0.00 0.08 0.25 -0.04 0.12 -0.02 0.00 0.20 -0.08 -0.02 0.03 -0.05 -0.08 -0.03 -0.04 -0.10 -0.08 -0.06 -0.09 -0.04 -0.05 -0.11 -0.08 -0.03 -0.10 -0.04 0.00 -0.08 -0.03 -0.06 -0.12 -0.06 0.03 -0.09 -0.03 0.03 -0.07 -0.07 -0.03 0.09 -0.02 0.06 0.08 0.07 -0.02 0.05 0.20 0.02 0.14 0.11 -0.03 0.11 0.30 -0.01 -0.10 0.03 0.00 -0.11 -0.07 -0.03 -0.13 -0.06 0.09 0.06 -0.08 -0.00 0.07 -0.14 -0.00 0.08 -0.13 0.01 0.11 -0.05 -0.03 0.08 -0.18 0.01 0.12 -0.04 -0.02 0.08 -0.17 0.01 0.15 0.05 -0.06 0.10 -0.03 -0.02 0.11 -0.02 -0.03 0.19 0.16 -0.09 0.01 0.06 -0.02 -0.01 0.01 -0.01 0.01 -0.07 -0.00 0.04 -0.09 -0.01 -0.00 -0.05 -0.03 -0.01 -0.05 -0.01 0.04 -0.10 0.08 -0.12 0.03 0.01 -0.01 0.03 0.07 -0.03 0.05 0.14 -0.01 0.05 0.12 0.01 0.01 0.04 0.04 0.00 -0.02 -0.01 0.07 0.15 0.07 -0.03 -0.12 0.07 -0.01 -0.09 -0.02 0.04 0.08 0.02 -0.00 -0.07 0.07 0.25 -0.08 -0.02 -0.09 0.03 0.08 0.30 -0.09 0.02 0.02 0.00 0.05 -0.03 -0.16 0.01 -0.00 0.04 0.12 -0.07 -0.29 -0.04 -0.07 0.02 -0.08 -0.18 0.06 -0.07 -0.17 0.05 -0.03 -0.01 0.01 -0.11 -0.27 0.08 -0.02 -0.01 0.01 -0.09 -0.24 0.07 0.03 0.19 -0.05 -0.02 0.01 0.01 -0.01 0.01 0.00 0.11 0.43 -0.11 0.02 0.01 -0.04 0.05 -0.02 -0.04 0.00 -0.08 -0.03 0.00 -0.13 -0.04 0.01 -0.05 -0.06 -0.01 -0.05 0.03 -0.14 -0.02 -0.09 0.12 -0.12 0.01 0.04 -0.01 -0.10 0.08 -0.03 -0.21 0.08 -0.02 -0.18 0.05 0.00 -0.05 0.04 0.02 0.05 0.10 -0.03 -0.22 -0.00 0.06 0.20 0.01 0.05 0.14 0.05 -0.01 -0.13 -0.04 0.04 0.09 0.03 0.17 -0.04 -0.02 -0.10 -0.03 0.01 0.21 -0.05 -0.00 -0.05 -0.04 -0.04 0.06 0.25 0.04 -0.01 -0.03 -0.07 0.12 0.46 -0.03 -0.03 0.04 -0.06 -0.11 0.06 -0.08 -0.09 0.06 -0.04 -0.00 0.01 -0.07 -0.17 0.08 -0.06 0.01 0.01 -0.10 -0.12 0.09 -0.02 0.14 -0.04 -0.02 0.00 -0.01 -0.07 0.03 0.00 0.02 0.29 -0.09 0.04 -0.04 -0.15 0.12 -0.09 -0.16 -0.04 0.04 0.19 -0.32 0.33 0.27 0.10 -0.13 0.50 -0.01 0.01 0.05 0.07 0.06 0.03 -0.09 -0.07 0.02 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.06 -0.01 -0.14 -0.12 0.03 -0.00 0.18 -0.02 -0.17 0.01 -0.01 -0.05 -0.02 -0.02 0.01 0.01 -0.03 -0.03 0.03 0.02 0.11 0.06 0.01 0.08 -0.05 0.05 0.11 0.02 -0.01 -0.02 0.12 0.00 0.09 -0.11 0.04 0.02 -0.09 0.09 0.17 -0.07 0.01 -0.03 0.07 -0.04 -0.08 -0.17 0.06 0.01 -0.10 -0.01 -0.09 0.01 -0.06 -0.01 0.03 -0.01 -0.03 0.09 0.23 -0.04 0.24 0.26 -0.03 0.25 0.29 -0.01 0.03 0.27 -0.06 0.11 0.28 -0.03 0.11 0.28 -0.04 0.07 -0.10 0.05 0.11 -0.06 0.04 -0.01 -0.12 0.03 0.01 0.07 -0.02 -0.12 -0.02 -0.03 -0.04 -0.20 0.04 -0.10 0.06 -0.04 -0.22 -0.04 -0.05 0.15 -0.07 0.06 -0.06 -0.12 0.01 0.01 0.04 -0.02 -0.02 -0.22 0.04 -0.01 0.01 -0.01 0.08 0.07 -0.02 -0.03 0.02 -0.01 0.06 0.19 -0.03 -0.14 0.11 -0.06 -0.01 0.01 0.00 -0.03 0.00 0.02 -0.03 0.00 0.00 -0.03 0.01 0.01 -0.05 -0.01 0.02 -0.04 0.01 0.01 -0.04 0.00 0.01 -0.04 0.03 0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.03 0.04 0.00 0.13 0.01 0.09 0.37 -0.10 0.07 0.08 0.01 0.08 0.04 0.07 0.10 0.09 -0.02 0.13 0.05 0.00 0.02 0.05 0.02 -0.00 0.02 -0.04 0.00 -0.02 0.03 -0.01 -0.05 -0.01 -0.01 -0.04 0.03 -0.01 -0.04 -0.04 -0.00 -0.02 0.00 -0.00 -0.04 0.03 -0.02 -0.03 -0.04 -0.00 0.01 0.01 0.01 -0.08 -0.02 -0.01 0.04 0.00 0.01 0.05 -0.00 0.06 0.10 0.05 0.03 0.21 -0.02 0.06 0.09 -0.05 0.04 0.02 0.01 -0.00 -0.04 -0.05 -0.00 -0.02 -0.06 0.00 -0.12 -0.02 -0.18 -0.22 0.03 -0.10 -0.08 -0.03 -0.20 -0.19 0.09 0.07 -0.38 0.07 -0.13 -0.01 -0.01 -0.03 -0.00 -0.06 -0.29 -0.09 0.05 0.09 -0.25 0.14 0.14 0.14 -0.06 -0.01 -0.05 0.07 0.19 0.00 0.04 0.01 0.02 0.02 0.00 -0.03 -0.01 -0.00 -0.10 0.02 0.00 -0.02 -0.04 0.05 -0.02 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.02 -0.04 -0.06 -0.00 -0.04 -0.21 0.08 0.23 0.91 -0.19 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.06 -0.01 -0.06 -0.17 0.05 -0.03 0.24 -0.02 -0.04 0.35 -0.15 -0.08 0.23 0.06 -0.16 0.17 -0.01 0.02 0.12 -0.04 0.03 0.19 0.04 0.03 -0.01 0.07 -0.02 -0.08 -0.02 -0.02 -0.08 0.05 -0.03 -0.07 -0.07 0.01 -0.05 0.00 -0.02 -0.08 0.06 -0.01 -0.08 -0.08 0.00 0.03 0.02 -0.02 -0.18 -0.04 -0.05 0.07 0.01 0.02 0.04 -0.05 -0.07 0.18 -0.05 0.05 -0.04 -0.10 -0.06 0.35 0.42 -0.04 0.10 -0.00 0.04 -0.07 -0.07 0.02 -0.06 -0.10 0.01 0.04 -0.01 0.03 -0.00 0.03 0.07 -0.06 0.02 0.03 -0.03 0.02 0.05 -0.03 0.05 0.06 -0.08 0.04 0.01 -0.12 0.04 0.10 -0.10 0.04 0.03 0.01 -0.02 0.00 -0.07 0.04 0.01 -0.11 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.03 -0.02 0.01 0.02 -0.03 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.03 -0.05 0.04 0.17 0.06 -0.05 -0.22 0.06 -0.06 -0.22 -0.05 0.05 0.20 0.11 -0.10 -0.43 -0.00 -0.00 0.01 -0.12 0.11 0.46 -0.07 0.06 0.25 0.03 -0.03 -0.12 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.01 0.13 -0.12 -0.49 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.07 0.02 0.02 0.06 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.05 -0.19 0.06 0.06 0.20 -0.06 0.06 0.20 -0.06 -0.11 -0.39 0.12 -0.06 -0.19 0.06 0.12 0.42 -0.12 -0.00 -0.01 0.00 0.13 0.44 -0.13 -0.12 -0.41 0.12 -0.00 -0.01 0.00 -0.03 -0.03 0.01 0.03 -0.01 -0.01 -0.01 0.19 -0.04 0.06 0.22 -0.03 0.06 0.20 0.00 0.11 0.09 0.01 0.29 0.15 0.04 0.28 0.14 0.04 -0.09 -0.09 0.00 -0.05 0.16 -0.05 -0.08 -0.13 0.01 0.09 -0.07 0.04 0.03 -0.26 0.07 -0.01 0.04 -0.01 0.09 -0.11 0.05 0.03 -0.26 0.07 -0.11 0.28 -0.10 -0.02 0.32 -0.08 -0.01 0.02 0.01 -0.06 -0.09 0.01 0.00 0.07 -0.01 -0.09 -0.15 0.03 0.02 -0.23 0.06 0.01 -0.25 0.07 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.06 -0.01 0.04 -0.05 0.02 0.00 -0.07 0.07 0.28 -0.03 0.02 0.10 0.01 -0.00 -0.02 0.03 -0.03 -0.13 0.02 -0.01 -0.08 0.12 -0.11 -0.46 -0.04 0.04 0.16 0.11 -0.10 -0.43 0.04 -0.05 -0.17 -0.02 0.01 0.07 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.02 -0.08 0.14 -0.13 -0.54 -0.03 0.03 0.13 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 0.04 -0.02 -0.06 0.02 0.02 0.09 -0.10 0.03 0.13 -0.10 0.03 0.11 -0.05 -0.02 -0.18 0.01 -0.06 -0.30 -0.04 -0.06 -0.29 -0.03 -0.08 -0.08 -0.08 0.02 -0.00 0.04 -0.00 0.00 -0.10 0.03 0.03 -0.00 0.00 0.02 -0.13 0.03 0.02 -0.07 -0.00 0.05 -0.02 0.03 -0.02 -0.15 0.00 0.23 0.13 0.02 -0.08 0.08 -0.04 0.10 -0.03 -0.06 0.16 0.08 0.02 0.14 0.10 -0.11 0.19 0.09 0.01 -0.18 0.06 -0.07 0.01 -0.09 -0.01 0.02 0.03 0.01 0.04 -0.17 0.02 0.01 0.01 0.06 -0.05 -0.01 -0.03 0.01 0.08 0.04 -0.02 0.22 -0.01 -0.04 0.08 -0.04 -0.05 0.22 -0.01 -0.13 -0.05 0.07 0.11 0.24 -0.07 0.08 0.25 -0.09 -0.14 -0.05 0.06 0.02 -0.03 0.00 -0.02 -0.00 0.01 0.03 -0.03 0.01 0.04 -0.03 0.01 0.03 -0.01 -0.00 -0.05 0.01 -0.02 -0.09 -0.01 -0.02 -0.08 -0.01 -0.02 -0.02 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.04 0.01 0.00 -0.02 0.00 0.02 -0.01 0.01 -0.01 -0.04 0.00 0.07 0.04 0.01 -0.02 0.02 -0.01 0.01 -0.08 0.00 0.06 0.05 0.00 -0.05 -0.26 0.06 0.03 -0.04 0.02 -0.05 0.02 -0.02 0.00 -0.03 -0.00 0.00 0.01 0.00 0.10 0.24 -0.08 0.01 0.02 0.01 -0.01 0.02 -0.02 -0.03 -0.10 0.05 -0.12 -0.32 0.11 -0.05 -0.11 0.03 -0.12 -0.29 0.10 0.01 0.17 -0.03 -0.12 -0.43 0.13 -0.13 -0.46 0.13 0.01 0.17 -0.04 0.01 0.03 -0.01 0.00 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.09 0.04 -0.01 -0.02 0.00 0.26 0.90 -0.28 0.05 0.13 -0.03 -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 0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.08 0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.05 0.02 -0.01 -0.03 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 -0.02 0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.01 0.02 0.06 -0.05 -0.22 -0.04 0.04 0.16 0.04 -0.04 -0.15 0.05 -0.05 -0.21 -0.07 0.07 0.27 -0.06 0.05 0.21 0.12 -0.11 -0.47 -0.09 0.08 0.34 0.03 -0.03 -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 0.01 -0.01 -0.03 0.01 -0.01 -0.04 -0.14 0.13 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 -0.05 0.02 -0.02 0.02 -0.02 -0.03 0.03 -0.09 0.03 0.02 -0.14 0.01 -0.02 -0.08 -0.03 -0.01 -0.00 -0.01 -0.15 -0.04 -0.04 -0.15 -0.05 -0.03 0.11 0.15 -0.01 0.15 0.03 0.03 -0.24 0.03 -0.07 0.25 -0.14 0.10 -0.16 -0.19 0.01 -0.28 -0.08 -0.06 -0.15 -0.25 0.02 0.10 -0.14 0.06 0.10 0.06 0.01 -0.02 0.04 -0.01 -0.09 0.04 0.05 -0.00 0.01 0.01 -0.11 0.05 0.05 0.04 0.05 -0.01 0.08 0.27 -0.04 0.29 -0.04 0.08 -0.32 -0.05 -0.07 -0.10 0.04 0.04 -0.05 -0.00 -0.05 0.04 0.01 0.06 -0.04 -0.01 -0.08 0.05 -0.03 -0.04 0.05 -0.00 0.04 0.10 -0.04 -0.01 0.10 -0.05 -0.05 -0.09 0.03 -0.01 -0.05 0.02 0.02 0.11 -0.04 -0.02 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.07 0.03 0.01 0.14 -0.03 -0.01 0.05 0.07 -0.05 0.10 -0.02 0.03 0.16 0.01 0.02 0.16 -0.01 0.03 -0.12 0.04 -0.04 -0.15 -0.03 -0.03 -0.02 0.13 -0.04 -0.22 -0.09 -0.04 0.06 0.09 -0.01 0.02 0.23 -0.05 -0.02 -0.08 0.02 0.19 0.11 0.02 0.39 0.08 0.09 -0.10 -0.02 -0.02 -0.07 0.03 0.02 0.03 -0.01 0.04 -0.11 0.01 0.03 0.07 0.02 0.03 0.02 -0.08 0.03 -0.27 -0.20 -0.02 0.11 -0.25 0.09 -0.05 0.04 0.08 -0.09 0.05 0.07 0.15 -0.01 0.09 -0.16 0.02 -0.11 0.05 0.01 0.09 0.08 -0.05 -0.10 0.14 -0.02 0.10 0.05 -0.04 -0.08 -0.17 0.02 -0.11 -0.06 -0.02 -0.12 0.13 -0.01 0.10 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.03 0.05 -0.00 0.02 -0.00 0.03 0.06 -0.01 0.02 0.09 -0.01 0.03 0.09 0.02 0.03 -0.05 0.05 -0.02 -0.06 -0.01 -0.01 -0.04 0.09 -0.03 -0.09 -0.07 -0.01 0.02 0.04 -0.00 -0.02 0.13 -0.04 -0.03 -0.07 0.01 0.12 0.06 0.02 0.22 0.04 0.05 -0.06 -0.01 -0.01 -0.00 0.01 0.03 -0.01 -0.02 -0.03 0.02 -0.02 0.04 -0.01 -0.04 -0.03 0.03 -0.03 0.02 -0.11 -0.11 -0.00 0.03 -0.15 0.04 -0.08 -0.01 -0.10 0.10 -0.10 -0.25 -0.25 0.05 -0.08 0.27 -0.05 0.10 -0.02 -0.07 -0.27 -0.10 0.11 0.28 -0.14 -0.02 -0.22 0.07 0.01 0.10 0.17 0.02 0.23 0.01 0.09 0.30 -0.08 -0.04 -0.25 0.01 -0.04 0.07 -0.00 0.03 0.06 -0.18 0.06 -0.06 -0.34 0.18 -0.02 -0.18 -0.06 0.11 0.05 -0.01 0.03 0.11 -0.01 0.06 0.10 0.06 0.06 0.02 0.10 -0.02 0.03 0.00 0.01 -0.10 0.11 -0.06 0.04 -0.08 0.03 -0.03 0.02 -0.01 -0.11 0.11 -0.05 -0.07 -0.11 0.01 0.14 0.05 0.03 0.12 0.01 0.03 -0.02 -0.02 -0.00 0.13 -0.05 -0.07 -0.15 -0.03 -0.06 0.21 0.01 -0.09 -0.27 -0.03 -0.03 0.09 0.00 0.02 0.06 -0.04 0.03 -0.08 -0.09 0.00 0.20 -0.07 -0.06 0.08 0.03 0.16 -0.00 -0.04 -0.12 0.04 0.02 0.12 -0.07 0.06 0.14 -0.05 -0.04 -0.16 -0.14 0.07 0.06 -0.20 0.08 0.06 0.18 -0.08 -0.06 0.14 -0.08 -0.13 -0.18 0.08 0.09 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 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.02 -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 -0.02 -0.07 0.02 0.02 0.06 -0.02 0.02 0.07 -0.02 -0.04 -0.14 0.04 0.15 0.49 -0.14 -0.04 -0.14 0.04 0.13 0.44 -0.13 0.02 0.08 -0.02 0.04 0.14 -0.04 0.04 0.12 -0.04 0.17 0.58 -0.17 -0.07 0.10 -0.05 0.10 -0.08 -0.05 -0.03 0.02 0.08 0.28 -0.46 -0.08 -0.16 0.33 -0.41 -0.00 -0.00 0.01 0.09 0.22 -0.20 -0.01 -0.29 -0.10 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 0.02 -0.02 -0.10 -0.00 -0.00 0.00 0.03 -0.02 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.07 -0.04 -0.13 -0.05 0.04 0.16 -0.08 -0.06 -0.12 0.09 0.06 0.13 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.02 -0.08 0.03 -0.01 -0.01 0.05 -0.00 0.04 -0.01 -0.00 -0.00 0.07 -0.01 0.03 0.03 -0.01 0.05 -0.02 0.01 -0.01 -0.03 -0.00 0.03 -0.03 0.01 0.01 0.11 -0.05 -0.02 -0.01 -0.02 0.00 -0.07 -0.03 -0.04 0.11 0.34 -0.10 -0.05 -0.10 0.04 -0.00 0.00 -0.01 0.01 0.09 0.02 -0.00 -0.04 0.06 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.03 0.10 0.03 0.00 -0.00 -0.05 -0.03 0.04 0.13 -0.01 0.01 -0.02 0.03 -0.01 -0.06 0.03 -0.02 -0.09 -0.14 0.16 0.49 0.00 0.01 0.01 -0.07 0.08 0.32 0.01 -0.02 -0.05 -0.00 -0.01 0.02 -0.01 -0.06 0.04 -0.02 -0.08 0.00 -0.04 -0.18 0.08 -0.07 -0.26 0.03 0.00 -0.02 0.01 0.00 0.01 0.05 -0.12 0.12 0.44 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.01 0.01 0.02 -0.00 -0.03 -0.07 0.02 -0.03 -0.12 0.03 -0.03 -0.10 0.04 0.08 0.18 -0.05 -0.05 -0.05 0.03 -0.00 0.00 -0.01 -0.04 0.07 0.01 0.04 -0.03 0.06 -0.00 0.01 0.00 0.02 0.00 0.03 -0.01 0.03 0.01 -0.03 0.02 0.08 0.05 -0.04 -0.17 -0.01 0.01 -0.00 -0.01 0.02 0.08 -0.03 0.03 0.11 0.15 -0.12 -0.61 0.01 -0.01 -0.03 0.10 -0.08 -0.33 -0.02 0.01 0.07 0.01 -0.01 -0.02 0.01 -0.03 0.05 -0.01 -0.06 -0.03 -0.00 -0.10 0.07 -0.05 -0.16 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 0.12 -0.11 -0.48 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.04 -0.03 0.02 -0.01 -0.07 0.02 -0.01 -0.06 0.03 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.06 0.06 0.22 0.03 -0.02 -0.11 0.02 -0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 0.04 -0.03 -0.12 -0.12 0.11 0.45 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 0.02 0.01 0.01 -0.01 -0.04 -0.14 0.13 0.54 -0.15 0.14 0.55 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.01 0.01 -0.03 -0.05 -0.00 -0.10 -0.03 0.01 -0.07 -0.10 0.03 0.05 0.01 0.01 -0.03 -0.03 0.01 -0.03 0.01 0.01 0.19 -0.07 0.08 -0.02 -0.10 0.01 0.28 -0.18 0.11 -0.22 -0.10 -0.03 -0.04 0.11 -0.03 0.16 -0.51 0.15 -0.18 -0.14 -0.02 -0.16 0.08 -0.05 -0.02 0.15 -0.04 -0.03 0.20 -0.06 -0.01 -0.00 0.01 -0.05 -0.02 -0.02 -0.01 -0.01 0.01 -0.08 -0.03 -0.01 0.08 0.16 -0.02 -0.21 -0.02 -0.02 -0.01 -0.36 0.10 0.01 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 -0.02 0.02 -0.00 0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.03 -0.05 0.00 0.02 -0.06 -0.01 -0.03 -0.04 0.02 0.02 0.05 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.01 -0.00 -0.02 -0.06 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.06 0.21 -0.06 -0.03 -0.09 0.03 -0.03 -0.09 0.02 0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.04 -0.13 0.04 0.15 0.49 -0.15 0.14 0.48 -0.14 0.16 0.54 -0.16 -0.05 0.03 0.01 0.06 -0.02 0.00 0.04 -0.02 -0.06 0.06 0.42 0.09 -0.13 -0.35 0.23 0.03 -0.02 -0.05 -0.14 -0.39 0.30 0.02 0.47 0.13 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.02 -0.03 -0.02 0.01 0.01 -0.00 -0.02 0.02 -0.01 0.03 0.06 0.01 0.02 0.01 -0.01 -0.04 -0.02 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.05 -0.02 -0.11 -0.01 0.03 0.09 -0.05 -0.02 -0.11 -0.03 0.04 0.10 -0.00 0.02 0.01 0.00 -0.03 -0.09 0.04 -0.01 -0.14 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.02 0.02 -0.01 0.00 0.02 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.04 -0.02 -0.02 -0.03 0.01 0.01 -0.02 -0.01 -0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.04 -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 0.01 -0.00 -0.03 -0.09 0.03 0.02 0.07 -0.02 -0.01 -0.05 0.02 0.16 0.55 -0.16 0.02 0.06 -0.02 -0.14 -0.48 0.14 -0.00 0.01 -0.00 0.11 0.37 -0.11 -0.12 -0.40 0.12 -0.02 -0.05 0.02 0.06 -0.02 0.01 0.02 0.01 0.03 -0.03 0.04 -0.03 0.05 0.13 0.00 -0.01 0.03 0.01 -0.16 0.01 -0.06 -0.12 -0.04 0.03 -0.10 0.09 -0.02 0.03 -0.05 0.02 0.12 -0.02 0.03 0.07 0.10 -0.01 0.19 -0.10 0.08 -0.02 0.31 -0.08 -0.01 -0.03 0.03 -0.17 -0.15 -0.00 0.23 0.37 -0.02 -0.03 0.04 -0.02 -0.00 0.06 -0.02 0.08 -0.06 -0.14 0.04 0.02 0.05 0.11 -0.06 -0.15 0.04 0.01 0.05 -0.09 -0.23 0.03 0.30 0.14 0.02 -0.09 -0.24 0.01 0.02 -0.01 -0.01 -0.05 0.00 -0.03 0.01 0.03 0.10 -0.09 0.00 -0.07 -0.02 0.01 -0.04 -0.03 0.05 0.13 0.00 0.02 0.12 0.05 -0.02 -0.03 -0.16 0.06 0.01 -0.19 0.08 0.11 0.04 -0.03 -0.05 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.02 -0.07 -0.01 0.02 0.06 -0.04 -0.01 0.00 0.00 0.01 0.04 -0.04 -0.00 -0.05 -0.02 -0.02 0.02 0.09 0.02 -0.02 -0.06 0.04 -0.03 -0.13 -0.01 0.02 0.08 0.00 0.01 -0.02 -0.18 0.16 0.68 -0.02 0.01 0.05 -0.03 0.06 0.17 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.00 -0.01 -0.02 0.02 0.04 0.03 -0.00 -0.01 -0.00 -0.02 -0.02 0.12 -0.09 -0.40 0.10 -0.11 -0.41 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.00 0.01 0.02 -0.09 0.00 -0.04 -0.01 -0.02 -0.08 0.12 -0.02 0.01 0.24 0.14 0.07 0.10 -0.09 0.08 -0.05 0.01 -0.05 -0.13 -0.16 0.11 -0.06 0.18 0.02 -0.00 -0.04 -0.02 0.04 0.00 0.03 0.01 0.05 0.03 0.10 -0.04 0.01 -0.01 0.12 -0.02 0.06 -0.04 -0.23 -0.05 -0.05 -0.02 0.11 0.13 -0.08 -0.01 0.01 -0.01 -0.00 0.02 -0.00 -0.14 0.11 0.20 0.04 0.02 0.03 -0.23 0.12 0.21 0.12 0.02 0.01 -0.07 -0.10 0.02 0.09 0.09 0.15 -0.06 -0.04 0.13 -0.06 0.03 0.03 0.07 -0.01 0.04 -0.01 -0.04 -0.14 0.15 -0.01 0.10 0.05 -0.00 0.05 0.05 -0.07 -0.19 0.01 -0.04 -0.19 -0.07 0.03 0.04 0.24 -0.09 -0.02 0.29 -0.13 -0.16 -0.06 0.03 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.00 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 0.03 0.08 -0.03 -0.03 -0.10 0.03 -0.03 -0.10 0.03 0.00 0.02 -0.01 0.14 0.48 -0.14 -0.00 -0.00 0.00 0.16 0.55 -0.16 0.03 0.09 -0.03 -0.03 -0.10 0.03 0.01 0.04 -0.01 -0.15 -0.53 0.16 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 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 0.02 -0.02 -0.06 0.03 -0.03 -0.12 -0.02 0.02 0.07 -0.08 0.08 0.32 -0.01 0.01 0.06 0.11 -0.10 -0.41 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 -0.18 0.17 0.69 0.09 -0.08 -0.32 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.07 -0.02 -0.02 -0.07 0.02 -0.03 -0.11 0.03 -0.12 -0.40 0.12 0.02 0.07 -0.02 0.10 0.35 -0.10 0.01 0.02 -0.01 0.18 0.62 -0.18 -0.11 -0.39 0.11 -0.04 -0.14 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 0.05 -0.00 -0.02 -0.05 0.02 -0.05 -0.14 0.02 -0.03 -0.09 0.03 -0.08 -0.32 0.11 0.01 0.08 -0.02 0.11 0.37 -0.11 0.17 0.59 -0.18 -0.15 -0.47 0.15 -0.00 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 -0.00 -0.02 0.01 0.00 0.06 -0.01 0.03 -0.00 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.01 -0.01 -0.04 0.03 -0.02 -0.11 0.07 -0.07 -0.28 -0.02 0.02 0.09 -0.17 0.16 0.65 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.07 0.07 0.28 0.14 -0.13 -0.52 -0.01 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 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.05 0.09 0.05 0.03 0.17 0.14 -0.07 -0.02 -0.18 0.02 0.01 0.54 -0.02 0.21 -0.01 0.04 0.07 0.02 0.26 -0.18 0.04 -0.29 -0.05 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.02 -0.01 0.03 0.02 -0.03 0.03 0.10 0.01 -0.01 -0.02 0.05 -0.02 -0.17 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 -0.01 -0.15 -0.01 -0.03 -0.15 -0.15 0.00 -0.16 -0.15 -0.03 -0.13 -0.01 -0.02 -0.02 0.04 -0.02 -0.06 -0.03 0.03 0.12 -0.06 0.01 -0.01 0.00 0.04 0.13 -0.05 0.01 -0.05 0.06 -0.02 0.02 0.01 0.03 0.15 -0.01 -0.01 -0.00 -0.04 -0.05 -0.07 0.07 -0.03 -0.05 0.15 -0.02 -0.06 -0.02 0.07 -0.03 0.01 -0.10 -0.14 0.01 -0.02 -0.04 -0.02 -0.01 -0.07 -0.05 0.03 0.01 0.08 -0.01 -0.00 -0.22 0.01 -0.09 0.00 -0.02 -0.03 -0.01 -0.11 0.08 -0.02 0.12 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.00 0.07 0.00 0.01 0.06 0.02 0.02 0.07 0.06 0.01 0.05 0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.04 -0.01 -0.00 0.01 0.09 0.31 -0.25 0.01 -0.26 -0.10 -0.00 -0.09 0.19 0.04 0.36 0.01 0.01 0.11 -0.17 -0.14 -0.39 0.24 -0.09 -0.08 -0.03 0.00 -0.17 0.18 0.07 0.09 0.25 -0.14 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.03 0.02 0.01 -0.02 0.03 -0.03 -0.10 0.02 -0.04 -0.08 -0.01 0.00 -0.08 0.03 -0.03 0.04 0.02 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.02 0.01 -0.04 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.06 -0.03 0.02 -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 -0.00 0.04 -0.00 0.01 0.08 -0.03 0.03 -0.04 0.05 -0.02 0.03 -0.04 0.02 -0.00 0.00 0.01 -0.05 0.01 -0.01 -0.06 0.03 0.03 0.07 0.02 0.13 -0.32 0.08 -0.05 -0.04 -0.03 -0.15 -0.32 0.19 0.36 0.15 -0.06 -0.05 -0.17 0.18 0.45 -0.35 0.05 -0.22 0.19 -0.06 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 0.03 -0.01 -0.11 -0.07 -0.04 -0.17 -0.05 -0.01 0.31 -0.10 0.11 0.27 -0.06 0.05 0.24 -0.03 0.12 -0.12 -0.05 -0.02 -0.04 0.01 -0.01 0.05 -0.04 0.02 0.16 -0.06 0.06 -0.04 0.11 -0.04 0.04 -0.07 0.03 -0.01 0.02 -0.01 -0.21 0.08 -0.07 0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.01 -0.02 0.02 0.01 -0.00 0.01 -0.04 -0.00 0.02 -0.23 0.11 -0.09 0.14 -0.15 0.07 -0.10 0.14 -0.06 0.01 -0.00 0.00 -0.03 0.01 -0.01 -0.04 0.02 0.02 0.03 0.01 0.08 -0.20 0.05 -0.04 -0.03 -0.02 -0.09 -0.21 0.12 0.24 0.10 -0.04 -0.03 -0.12 0.12 0.29 -0.23 0.03 -0.13 0.13 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 0.04 0.00 0.01 0.08 0.03 -0.00 0.08 0.03 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.00 0.11 0.04 0.02 -0.03 0.09 -0.03 0.08 -0.12 0.05 0.28 0.43 -0.03 -0.16 -0.08 -0.02 0.36 -0.08 0.12 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.16 0.57 -0.09 -0.33 0.10 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 0.02 -0.05 0.00 -0.02 -0.01 0.02 0.06 -0.06 0.04 0.00 0.04 0.01 0.02 0.09 -0.03 0.05 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -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 -0.01 -0.00 -0.02 -0.02 0.01 -0.00 -0.04 0.01 -0.03 -0.06 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.00 0.03 0.06 -0.04 -0.07 -0.09 0.02 -0.01 -0.07 0.00 -0.06 0.42 -0.13 -0.01 0.02 -0.02 -0.03 -0.37 0.20 0.35 0.02 0.02 0.07 -0.15 0.06 0.04 0.31 -0.08 0.01 0.21 0.09 0.50 0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.05 -0.27 0.08 -0.09 -0.32 0.06 -0.20 -0.31 0.00 0.07 0.27 -0.07 0.29 0.33 0.01 0.26 0.42 -0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.01 0.04 0.17 -0.04 0.02 0.01 0.00 -0.09 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.03 0.04 -0.01 0.04 0.01 0.02 -0.05 0.05 -0.00 -0.00 -0.03 0.01 -0.01 -0.08 0.02 0.07 -0.04 0.03 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 0.01 -0.15 0.04 -0.01 -0.01 0.01 0.01 0.09 -0.05 -0.08 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.12 0.03 -0.00 -0.05 -0.03 -0.15 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.01 0.03 0.03 -0.01 -0.06 0.01 -0.03 -0.01 -0.01 0.02 -0.03 0.04 -0.01 -0.03 0.04 -0.02 -0.07 0.05 -0.03 0.12 -0.00 0.03 0.06 -0.07 0.03 -0.02 -0.01 -0.00 0.19 0.13 0.02 -0.06 0.03 -0.02 -0.25 -0.06 -0.05 0.02 -0.01 0.01 0.00 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.07 -0.02 0.02 -0.12 -0.51 0.09 -0.45 0.52 -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 0.01 -0.00 -0.02 -0.01 -0.02 -0.08 0.02 -0.04 -0.15 -0.26 0.30 -0.04 0.05 -0.27 0.19 -0.05 0.05 0.15 -0.23 0.33 -0.32 0.31 -0.39 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.03 0.01 0.03 0.13 -0.02 0.02 0.04 -0.23 0.09 0.18 0.02 -0.02 -0.04 -0.02 -0.05 0.00 -0.04 0.05 -0.03 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.07 0.02 -0.01 -0.01 0.00 0.00 0.06 -0.04 -0.08 0.00 -0.00 -0.01 -0.02 0.02 0.03 -0.08 0.02 -0.01 -0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -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 -0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.12 0.03 -0.03 -0.03 0.01 -0.01 0.13 -0.09 -0.17 0.02 0.01 0.04 0.26 -0.17 -0.32 -0.49 0.12 -0.09 0.28 0.10 0.62 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 0.01 -0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.02 0.01 0.01 -0.02 0.01 -0.05 -0.02 -0.01 -0.03 0.00 -0.01 0.04 0.02 0.01 -0.19 -0.36 0.04 -0.00 0.03 -0.01 0.71 0.15 0.15 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.02 -0.00 0.01 -0.03 0.01 -0.01 -0.02 -0.00 -0.00 -0.13 -0.23 0.02 -0.25 0.34 -0.15 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 0.16 -0.05 -0.00 -0.00 0.02 0.07 -0.20 0.02 -0.07 -0.39 -0.07 -0.11 -0.41 -0.08 -0.09 0.00 0.03 -0.00 0.07 0.09 -0.03 0.09 0.08 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.00 0.12 0.02 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.09 0.01 -0.07 0.20 -0.05 0.06 -0.31 0.06 -0.08 0.28 -0.08 0.05 0.00 0.00 -0.00 -0.05 -0.10 0.01 -0.06 0.09 -0.04 -0.13 0.06 0.06 -0.01 0.00 0.00 -0.03 0.01 0.01 0.05 -0.01 0.01 0.17 -0.04 0.04 0.04 -0.02 -0.05 -0.03 0.01 -0.01 -0.01 0.01 0.01 0.14 -0.07 -0.10 0.37 -0.11 0.00 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.02 0.06 -0.02 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.55 -0.14 0.08 -0.03 0.00 -0.03 0.26 -0.17 -0.34 -0.02 0.01 0.01 -0.31 0.21 0.41 -0.34 0.08 -0.08 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.04 -0.02 -0.00 -0.03 -0.03 -0.01 -0.01 0.04 -0.02 0.04 0.03 0.02 -0.01 0.02 -0.02 -0.10 0.05 -0.04 -0.09 0.27 -0.09 0.06 -0.12 0.04 0.05 0.06 -0.00 0.02 0.03 -0.00 -0.18 -0.70 0.13 -0.04 -0.08 0.01 0.22 0.07 0.04 0.02 -0.04 0.01 0.01 -0.11 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.01 0.01 0.06 0.01 0.02 0.08 0.15 -0.02 0.20 -0.39 0.15 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.01 0.01 0.01 0.03 -0.03 0.00 0.01 0.33 0.06 0.04 -0.24 -0.07 -0.05 -0.02 0.01 0.05 -0.42 -0.02 -0.15 0.52 0.03 0.09 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.02 -0.06 0.25 -0.07 0.01 0.44 -0.15 -0.13 0.01 -0.00 -0.03 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 0.06 -0.01 0.02 0.01 -0.00 0.00 -0.04 0.03 0.07 -0.00 -0.00 -0.00 0.03 -0.02 -0.03 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.14 0.05 0.02 0.01 -0.01 -0.03 -0.04 -0.02 -0.08 -0.23 0.04 -0.07 0.24 -0.01 0.10 -0.01 -0.01 -0.02 0.46 0.14 0.08 -0.29 -0.04 -0.05 -0.03 -0.02 -0.00 -0.02 -0.03 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.02 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.05 -0.01 0.02 0.06 -0.01 0.03 0.49 -0.13 0.03 0.34 -0.13 -0.01 0.02 0.02 0.02 0.06 0.10 -0.01 -0.02 0.04 -0.01 -0.06 0.00 -0.05 -0.00 0.01 0.02 0.00 0.01 0.02 -0.00 0.01 0.03 0.17 -0.03 0.06 0.02 -0.00 0.00 -0.08 0.06 0.13 -0.00 -0.00 -0.01 0.10 -0.06 -0.09 -0.05 0.01 -0.01 -0.01 -0.01 -0.03 0.03 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.07 0.02 0.02 -0.02 0.02 -0.03 -0.04 0.01 -0.01 0.02 -0.00 0.03 0.14 0.02 0.01 -0.10 -0.01 -0.02 -0.13 -0.14 0.00 -0.01 -0.02 0.00 0.05 -0.06 0.03 0.02 0.03 -0.00 -0.12 -0.30 0.04 0.06 0.03 0.01 -0.03 0.03 -0.01 0.02 0.02 -0.00 -0.01 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.13 0.04 -0.01 -0.08 0.03 0.01 0.09 0.03 0.01 0.38 0.69 -0.07 -0.15 0.30 -0.11 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.01 -0.02 -0.01 0.00 -0.00 0.03 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.02 0.03 0.03 -0.01 0.00 0.01 0.00 0.01 -0.09 0.03 0.01 0.02 0.01 0.04 -0.05 -0.00 -0.05 -0.04 0.06 -0.03 0.05 -0.01 0.03 -0.03 -0.02 0.00 0.23 0.09 0.02 -0.00 0.01 0.01 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.04 0.11 -0.01 -0.01 0.00 -0.00 0.09 0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.03 0.02 0.08 -0.02 -0.00 -0.34 0.10 0.02 0.42 -0.14 -0.06 0.02 0.03 0.00 -0.03 -0.07 0.01 0.03 -0.05 0.02 0.19 -0.04 0.05 0.04 -0.02 -0.02 0.02 -0.02 -0.05 -0.03 -0.01 -0.07 -0.51 0.11 -0.13 -0.05 0.02 0.04 0.06 -0.05 -0.10 -0.01 0.00 0.01 -0.27 0.15 0.23 0.00 0.01 0.05 0.03 0.02 0.10 -0.04 0.01 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 -0.15 -0.10 -0.05 -0.26 -0.17 0.01 0.07 0.06 0.01 -0.19 0.00 -0.06 -0.34 -0.08 -0.07 0.10 0.16 -0.01 -0.02 -0.01 -0.00 0.03 0.06 -0.01 -0.03 -0.02 -0.00 0.03 -0.05 0.02 -0.18 -0.47 0.07 0.02 -0.02 0.01 -0.38 -0.14 -0.07 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.02 0.02 0.03 -0.02 -0.01 -0.03 0.01 0.02 0.19 -0.07 -0.04 -0.09 -0.10 0.00 0.06 0.21 -0.04 -0.12 0.16 -0.07 0.06 -0.03 -0.03 0.01 -0.00 0.00 0.03 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.03 -0.08 0.06 0.11 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.16 0.05 0.00 -0.03 -0.00 -0.04 -0.03 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.02 0.29 0.13 0.04 -0.04 -0.08 0.03 0.01 0.00 0.02 0.17 0.11 -0.00 -0.13 -0.06 -0.01 0.03 0.05 -0.00 0.01 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.05 -0.13 0.03 0.00 -0.00 0.00 -0.11 -0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.03 -0.04 -0.03 0.01 -0.02 0.17 -0.06 -0.04 0.06 -0.01 -0.03 -0.03 -0.02 0.00 -0.00 0.02 -0.01 -0.03 0.03 -0.01 -0.05 0.04 0.09 0.02 -0.01 -0.00 -0.07 0.04 0.07 0.03 -0.01 -0.01 -0.30 0.07 -0.06 -0.03 -0.01 -0.05 0.27 -0.18 -0.36 -0.01 -0.01 -0.05 -0.09 0.07 0.15 0.49 -0.14 0.03 0.12 0.03 0.23 0.05 -0.02 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.03 0.52 0.27 0.08 -0.44 -0.26 -0.02 -0.03 -0.00 0.05 0.36 0.21 0.02 -0.29 -0.20 -0.04 -0.01 -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 0.02 0.07 0.01 -0.00 0.00 -0.00 0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.00 -0.03 -0.10 0.03 0.00 0.01 0.01 -0.05 0.01 0.01 0.01 -0.01 -0.03 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.12 -0.03 0.02 0.01 -0.00 0.01 -0.07 0.05 0.09 0.00 0.00 0.02 0.05 -0.03 -0.06 -0.13 0.04 -0.01 -0.04 -0.01 -0.08 0.04 -0.01 0.00 -0.00 -0.00 -0.01 -0.10 -0.06 -0.01 0.38 0.19 0.09 0.48 0.22 0.05 -0.03 -0.06 -0.00 0.33 0.12 0.01 0.40 0.20 0.11 0.04 0.08 -0.01 0.04 0.00 0.01 0.01 0.02 -0.00 -0.03 -0.01 -0.00 0.02 -0.02 0.01 -0.09 -0.25 0.03 -0.00 -0.00 -0.00 -0.15 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.02 0.01 -0.12 0.04 0.00 -0.04 0.04 0.02 -0.05 -0.01 -0.01 -0.03 -0.00 -0.01 -0.03 0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.08 -0.02 0.01 0.00 0.00 0.01 -0.06 0.04 0.07 0.01 0.00 0.02 0.03 -0.02 -0.05 -0.11 0.03 -0.01 -0.04 -0.01 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 0.05 0.02 -0.29 -0.22 -0.08 -0.34 -0.18 0.01 -0.07 -0.03 -0.01 0.19 0.12 -0.04 0.18 0.17 0.07 -0.21 0.20 -0.10 0.32 0.01 0.08 -0.09 -0.23 0.03 -0.10 -0.24 0.03 0.25 0.05 0.05 0.02 0.02 -0.00 -0.16 0.19 -0.09 -0.18 -0.04 -0.04 -0.02 -0.00 -0.01 0.00 0.02 -0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.01 0.05 -0.02 0.01 -0.05 0.00 -0.00 0.01 -0.00 0.00 0.01 0.04 -0.01 0.08 -0.10 0.05 -0.01 -0.02 -0.06 0.05 -0.01 0.02 -0.02 0.02 0.04 -0.01 0.01 0.02 -0.06 0.02 0.00 0.03 -0.00 0.02 0.02 -0.00 0.00 -0.03 -0.01 -0.06 -0.04 0.03 0.05 0.02 -0.00 0.02 0.04 0.02 0.11 -0.07 0.02 -0.00 0.01 -0.00 0.01 0.00 0.02 -0.01 0.06 -0.24 -0.10 0.08 -0.14 0.24 0.02 0.02 0.00 -0.12 -0.01 -0.05 -0.13 0.00 -0.02 -0.04 0.03 -0.02 0.05 0.00 0.01 -0.02 -0.05 0.01 -0.01 -0.05 0.01 0.04 0.01 0.01 0.02 0.05 -0.01 -0.03 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 -0.04 -0.04 -0.03 0.01 -0.00 0.08 -0.03 -0.04 0.12 -0.05 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.00 0.02 -0.02 0.01 0.04 0.08 0.29 -0.25 0.05 -0.08 0.08 -0.07 -0.16 0.09 -0.06 -0.11 0.27 -0.08 0.00 -0.17 0.02 -0.09 -0.03 -0.00 -0.04 0.14 0.04 0.26 0.14 -0.10 -0.18 0.03 -0.03 -0.07 -0.17 -0.08 -0.44 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.07 -0.02 0.30 -0.57 -0.23 0.10 -0.33 0.59 -0.01 -0.02 0.00 -0.02 0.07 -0.11 -0.03 0.14 0.05 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 0.03 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 0.00 -0.04 0.01 0.00 -0.09 0.03 0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 0.14 0.06 0.03 -0.35 -0.18 -0.07 -0.37 -0.16 -0.05 -0.12 -0.08 -0.02 0.47 0.16 0.06 0.48 0.19 0.12 0.03 -0.02 0.01 -0.00 -0.00 -0.00 0.03 0.07 -0.01 -0.00 0.05 -0.01 -0.02 -0.02 -0.00 -0.09 -0.20 0.02 0.03 -0.05 0.02 -0.09 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.08 -0.03 0.00 -0.03 -0.01 -0.01 -0.02 0.01 -0.01 -0.06 -0.06 0.00 -0.05 0.04 -0.02 0.00 0.00 0.02 -0.02 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.08 0.11 0.05 -0.03 0.07 -0.13 0.01 -0.08 0.02 -0.09 0.36 -0.56 -0.27 0.57 0.23 0.03 0.03 0.00 -0.04 -0.01 -0.01 0.00 -0.03 0.01 0.02 -0.01 0.01 -0.03 -0.00 -0.01 0.05 0.08 -0.01 0.00 0.03 -0.01 0.12 0.03 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.04 0.03 0.00 0.06 -0.04 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 0.01 -0.00 0.00 0.00 0.00 0.01 0.05 -0.01 0.02 -0.01 -0.00 -0.03 -0.02 -0.00 0.01 0.08 0.02 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.03 0.03 0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.02 0.02 0.02 -0.00 -0.00 0.36 -0.09 0.03 -0.16 0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.05 -0.01 -0.07 -0.08 0.05 0.09 0.15 -0.06 -0.05 0.16 -0.08 -0.10 0.06 0.02 0.13 -0.15 0.06 0.06 -0.07 0.10 0.25 -0.04 -0.00 -0.06 -0.20 0.18 0.39 0.26 -0.03 0.15 0.19 0.09 0.48 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.05 -0.02 -0.03 -0.04 0.02 -0.03 0.02 -0.01 0.12 -0.10 0.23 0.20 -0.18 -0.08 0.03 0.16 -0.03 -0.10 -0.14 0.01 0.09 -0.01 0.03 0.11 -0.00 0.03 -0.13 -0.11 -0.01 0.11 -0.02 0.04 -0.07 0.17 -0.06 0.49 -0.00 0.13 0.02 0.01 0.00 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.03 -0.04 0.00 0.06 -0.19 0.06 0.41 -0.40 0.21 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.06 0.03 0.03 -0.05 0.02 -0.04 0.02 0.01 0.00 -0.09 0.04 -0.10 -0.11 0.07 0.02 -0.10 -0.03 -0.02 0.03 -0.07 0.03 0.03 0.08 -0.01 0.04 0.07 -0.01 0.04 -0.03 0.02 -0.11 -0.25 0.03 -0.05 -0.00 -0.01 -0.10 -0.07 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.02 -0.03 0.04 -0.01 -0.01 0.19 -0.06 -0.02 -0.25 0.08 0.04 0.03 0.01 0.01 -0.08 -0.21 0.03 0.03 -0.11 0.03 -0.12 0.06 0.09 0.11 -0.02 0.04 -0.01 -0.02 -0.08 0.02 -0.04 -0.12 -0.42 0.11 -0.04 0.13 -0.03 0.03 -0.20 0.10 0.14 -0.06 0.04 0.07 -0.23 0.12 0.18 -0.38 0.10 -0.06 -0.15 0.02 -0.08 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.06 -0.02 -0.01 -0.04 -0.01 -0.01 0.15 -0.06 0.17 0.20 -0.11 -0.03 0.17 0.06 0.03 -0.06 0.12 -0.05 -0.05 -0.13 0.02 -0.06 -0.13 0.02 -0.07 0.05 -0.03 0.19 0.43 -0.06 0.09 0.01 0.02 0.19 0.12 0.02 0.01 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.15 -0.05 -0.01 -0.11 0.03 0.02 -0.06 -0.01 -0.01 0.14 0.37 -0.05 -0.04 0.19 -0.06 -0.07 0.04 0.05 0.07 -0.01 0.03 -0.01 -0.01 -0.05 0.01 -0.03 -0.07 -0.26 0.07 -0.02 0.08 -0.02 0.01 -0.13 0.06 0.08 -0.04 0.03 0.05 -0.14 0.08 0.11 -0.24 0.06 -0.04 -0.10 0.01 -0.05 0.11 -0.04 -0.03 -0.01 0.01 0.01 0.05 -0.01 -0.03 -0.15 -0.06 -0.06 0.20 -0.03 0.11 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -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 0.04 -0.01 -0.01 -0.18 0.06 0.05 -0.28 0.07 -0.01 0.80 -0.26 -0.11 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.06 0.02 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.03 0.04 -0.02 -0.02 -0.02 0.01 0.02 0.05 -0.01 0.03 -0.08 0.05 0.08 -0.05 0.01 -0.03 -0.05 0.05 0.10 -0.09 0.03 0.01 -0.00 0.03 0.09 0.16 -0.04 0.03 -0.02 -0.00 -0.03 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.08 0.00 0.05 0.00 -0.00 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 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.05 -0.01 -0.06 0.02 0.02 0.81 -0.24 0.00 0.20 -0.07 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.07 -0.02 -0.02 0.05 -0.01 0.01 -0.05 0.03 0.06 -0.03 -0.01 -0.06 -0.14 0.04 -0.03 -0.02 -0.01 -0.06 0.11 -0.08 -0.15 0.06 0.02 0.12 -0.06 0.00 -0.05 0.00 -0.02 -0.07 -0.09 -0.04 -0.21 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 0.09 -0.00 0.06 0.11 -0.02 -0.00 0.27 -0.15 0.11 -0.30 0.01 -0.08 -0.20 -0.00 -0.05 0.15 0.01 0.04 0.40 0.02 0.10 -0.19 0.09 -0.07 -0.27 0.14 -0.11 -0.46 -0.16 -0.08 0.02 -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 0.00 -0.02 0.03 -0.01 0.11 -0.14 0.06 0.05 -0.29 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 0.05 -0.01 0.03 -0.01 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -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 -0.10 0.02 -0.04 -0.00 0.00 -0.00 0.66 -0.20 -0.03 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.13 0.05 0.28 -0.11 -0.00 -0.12 -0.02 -0.04 -0.16 -0.01 0.05 0.17 0.13 -0.06 -0.10 0.14 -0.00 0.12 -0.17 0.05 -0.01 -0.11 -0.04 -0.25 0.18 -0.07 -0.04 -0.17 0.08 0.09 0.11 0.04 0.24 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.01 0.06 0.06 -0.03 -0.02 -0.00 0.28 -0.07 -0.08 -0.23 0.03 -0.12 -0.33 0.05 0.10 0.35 -0.06 0.10 0.16 -0.01 0.18 0.37 -0.04 0.05 -0.25 0.07 -0.16 0.13 -0.07 0.01 0.01 0.00 -0.01 0.03 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 -0.21 -0.37 0.03 -0.25 0.08 -0.09 -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 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.03 -0.06 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.02 0.02 0.12 -0.04 -0.01 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.19 0.08 0.08 0.33 -0.11 -0.03 0.23 -0.12 -0.17 -0.24 0.12 0.17 -0.36 0.06 -0.16 -0.29 0.09 0.01 -0.11 0.11 0.28 0.13 -0.05 -0.03 0.10 -0.12 -0.29 0.29 -0.05 0.11 0.13 -0.06 -0.08 0.08 0.16 0.63 -0.06 -0.08 -0.34 0.02 0.00 0.02 -0.07 0.02 0.04 -0.12 0.01 -0.10 -0.00 0.01 -0.00 -0.02 -0.02 0.02 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 0.03 -0.03 -0.07 0.01 -0.03 -0.08 -0.51 0.13 -0.08 0.26 -0.13 -0.11 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 0.04 0.04 -0.02 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.04 0.00 -0.03 -0.02 0.01 -0.00 0.04 -0.02 -0.04 0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.03 -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 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.12 0.03 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.11 0.77 -0.22 0.08 -0.55 0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.05 -0.02 0.03 0.02 -0.01 0.06 -0.02 0.25 -0.48 -0.41 -0.04 -0.24 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 -0.01 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 -0.02 0.06 -0.03 -0.02 -0.23 0.70 0.27 -0.48 -0.38 -0.00 0.00 -0.00 0.02 -0.03 -0.02 -0.00 -0.02 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.03 -0.10 0.04 -0.07 -0.06 0.02 -0.02 -0.09 -0.25 0.52 0.42 -0.04 -0.24 0.63 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.09 -0.01 -0.22 0.62 -0.29 0.53 0.41 0.00 -0.00 -0.01 -0.03 0.07 0.06 -0.01 -0.03 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 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 0.00 0.03 -0.00 0.03 -0.07 0.25 0.78 0.00 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.01 0.01 -0.37 0.02 -0.30 -0.02 0.06 0.19 0.18 -0.07 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 0.00 0.01 -0.00 0.00 0.03 -0.11 -0.33 0.01 -0.02 -0.07 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.06 0.00 -0.05 -0.06 0.25 0.77 0.39 -0.16 -0.15 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.03 0.00 0.00 0.00 -0.05 0.00 -0.04 -0.04 0.12 0.38 0.00 -0.01 -0.04 -0.02 0.00 -0.02 0.03 -0.01 -0.01 0.57 -0.03 0.45 -0.03 0.13 0.41 -0.31 0.12 0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.07 0.02 0.14 -0.05 0.05 0.02 0.02 0.00 -0.12 0.84 -0.24 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.19 -0.07 0.07 -0.29 -0.25 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.02 -0.02 -0.01 0.03 -0.01 -0.06 0.02 -0.02 0.03 0.02 0.00 0.05 -0.34 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 0.75 -0.27 0.27 -0.30 -0.25 -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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.03 0.00 -0.03 -0.02 0.05 0.15 0.00 0.01 0.03 0.03 -0.00 0.02 -0.06 0.03 0.02 0.38 -0.02 0.30 0.02 -0.10 -0.30 0.69 -0.28 -0.26 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.04 0.02 -0.01 0.01 -0.02 0.01 0.16 -0.06 0.06 -0.06 -0.05 -0.00 -0.03 0.20 -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 0.43 -0.16 0.15 0.63 0.53 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 -0.00 -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 -0.00 0.00 -0.08 0.03 -0.03 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.86 -0.31 0.30 0.01 0.01 0.00 0.03 -0.19 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 -0.06 0.02 -0.02 -0.09 -0.07 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.77 -0.04 0.62 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.07 0.00 0.00 0.01 0.06 0.28 0.95 -0.02 -0.01 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.07 0.01 0.03 0.10 0.20 0.13 0.96 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 8 6 1 1 6 1 1 6 6 6 6 6 1 6 1 6 7 7 7 1 1 8 1 1 6 6 6 6 1 6 1 6 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 6 8 6 1 1 6 1 1 6 6 6 6 6 1 6 1 6 7 7 7 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 1 12.00000 15.99491 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 1.00783 1.00783 15.99491 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 281.11643 0.99999 0.00455 -7.0E-4 -0.00453 0.99964 0.02643 8.2E-4 -0.02642 0.99965 asymmetric 1 0.04022 0.00450 0.00430 0.83812 0.09384 0.08957 752247.6 20.71 30.13 32.44 70.79 90.33 93.71 128.99 182.96 218.29 224.81 238.53 324.76 353.34 356.37 444.81 456.10 509.41 545.96 574.10 587.38 604.48 664.92 739.80 745.03 748.55 817.29 862.78 867.38 896.60 900.23 926.97 1026.09 1055.16 1091.63 1093.19 1102.09 1106.90 1109.58 1191.21 1208.36 1224.15 1248.01 1258.39 1303.17 1391.02 1416.13 1443.53 1444.49 1448.87 1452.40 1517.62 1519.56 1545.59 1586.62 1597.79 1628.30 1647.00 1656.43 1676.62 1683.99 1695.43 1768.37 1789.65 1836.03 1850.02 1886.13 1896.46 1911.75 1918.30 1937.25 2024.62 2036.01 2045.84 2071.41 2108.98 2121.18 2139.41 2203.18 2204.70 2240.08 2278.26 2360.52 2388.12 2399.55 2410.14 2544.68 3345.82 4343.54 4419.39 4452.70 4531.97 4558.18 4569.26 4581.95 4585.35 4600.33 4602.46 4620.93 4636.19 4679.80 5193.83 5229.59 0.286516 0.305229 0.306173 0.235538 -932.407032 -932.388319 -932.387375 -932.458010 191.534 70.601 148.665 0.000 0.000 0.000 0.889 2.981 42.799 0.889 2.981 35.077 189.757 64.639 70.789 1 0.593 1.986 7.287 2 0.593 1.986 6.543 3 0.593 1.985 6.396 4 0.595 1.978 4.849 5 0.597 1.972 4.368 6 0.597 1.971 4.295 7 0.602 1.956 3.668 8 0.611 1.926 2.988 9 0.619 1.901 2.651 10 0.620 1.896 2.595 11 0.624 1.885 2.483 12 0.650 1.802 1.913 13 0.660 1.770 1.762 14 0.661 1.767 1.747 15 0.699 1.656 1.367 16 0.704 1.641 1.326 17 0.730 1.567 1.148 18 0.749 1.514 1.041 19 0.765 1.472 0.966 20 0.773 1.452 0.933 21 0.783 1.426 0.892 22 0.820 1.334 0.760 23 0.869 1.219 0.624 24 0.873 1.211 0.615 25 0.875 1.205 0.609 26 0.924 1.100 0.508 27 0.958 1.033 0.450 28 0.961 1.026 0.445 0.280749e+24 23.448319 53.991750 0.146551e+09 8.165990 18.802887 0.100000e+01 0.000000 0.000000 0.185261e+09 8.267783 19.037274 0.103406e+08 7.014546 16.151588 h3_teste_solvente ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3172 4.4519 -8.0307 9.4700 -126.1049 -127.7601 -114.1184 31.2433 5.1099 10.5588 -3.4437 -5.0990 8.5427 31.2433 5.1099 10.5588 -53.1378 45.2982 -26.2081 -34.2635 165.0663 -60.0967 -47.2349 -7.1490 -28.0446 0.4624 -13113.6673 -1309.4566 -532.6254 698.9394 85.6108 353.5773 38.7731 24.2925 52.4543 -2822.3715 -2365.8576 -313.7011 203.8582 -100.5517 15.3712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -932.693548 2.408E-9 6.053E-6 0.286516 0.3052293 -932.3883188 -932.3873746 -932.4580102 4.5516989,-10.9717429,6.420044,21.6281722,-9.2063136,-1.6027601 C01 [X(C16H15N3O2)] 1.0331789 -2.3953528 -2.660118 3.2374806 -1.0033939 0.422678 -1.0209844 0.8935716 -0.393321 -0.023959 -0.1199035 2.0687544 -1.2056866 0.2062345 0.1706237 0.1738531 -0.6099644 0.0605417 0.309909 -0.0257982 -1.4606006 0.9715287 -0.0748486 0.0760943 -0.1483317 0.4321686 -0.0833313 -0.1415528 0.0535766 0.1728987 -0.0229119 -0.0124175 -0.0189115 -0.0219136 0.0123545 -0.0499723 0.0775157 -0.1426534 -0.0153391 -0.0638103 0.0382268 -0.0395788 0.0212976 -0.0280151 0.0969892 -0.0480387 0.1391734 -0.0085211 1.4933618 -0.0024638 -0.0905068 -0.3480626 0.2962334 0.0996374 -0.1447507 -0.0030884 0.4755887 -0.0778677 -0.0390075 0.0264155 0.1148769 -0.0318898 0.0643287 -0.0112066 0.121414 -0.0515647 -0.1061761 -0.0582091 -0.0238108 0.0763534 -0.0065057 -0.0921838 0.0463785 -0.1038468 -0.1120029 1.7657172 0.4108083 -0.1099439 1.3581659 0.7350492 -0.0718777 -0.0548497 -0.0048505 0.2365672 -0.2462367 -0.3574592 -0.0171965 0.201499 -0.5845303 -0.0665105 0.0351404 -0.0030654 -0.0639323 -0.3221122 0.0162886 0.0078199 -0.6969296 -0.3091868 0.0572949 -0.0448949 -0.0076411 -0.2295124 0.0569783 0.3770413 0.0135651 -0.1270029 0.5221147 0.0613414 -0.0236324 0.0062772 -0.0682017 0.5407979 -0.232574 -0.0818249 0.0775592 0.1441587 0.0107339 -0.0615297 0.0411347 -0.0810249 -0.0129892 0.0583412 0.0250255 0.0505649 0.0933134 -0.0107982 0.0269525 -0.0124194 0.1807565 -0.2675964 0.2608152 0.0252987 0.2871223 -0.4749095 -0.0524721 0.0302206 -0.0487958 -0.1908343 0.1026955 0.0123322 0.0045505 -0.0043607 -0.0949993 -0.0186375 0.0035051 -0.0208096 0.1369567 0.1471371 -0.0499829 0.0066704 -0.2200896 1.2845958 0.1000288 -0.0069444 0.0868434 0.2353828 -0.4251407 0.0418497 0.0010588 0.1184561 -1.0405589 -0.0555208 0.0071427 -0.0494628 -0.4410368 -2.5689188 0.8592906 -0.5713533 0.8801539 -0.747843 0.2457573 -0.2791292 0.1318075 -0.6423808 -1.5487583 0.233244 -0.4422405 0.4453388 -0.784582 0.3516013 -0.7586769 0.3340067 -1.0327394 0.1654771 0.0727585 -0.0157573 0.075095 0.3090898 0.0215132 -0.0189583 0.0136269 0.272439 0.1163985 0.1034185 -0.0423748 0.0936186 0.3353946 -0.0337342 0.0233154 -0.0232415 0.3002747 -2.7142041 -0.3739485 0.1332281 -0.8596044 -0.7307543 0.0216803 0.1889773 0.0069589 -0.351633 -0.018749 0.0646086 0.0217821 0.082827 0.0695679 -0.0148462 0.0241034 -0.0126586 0.144591 -0.0385817 -0.0903478 0.0138662 -0.0824739 0.0324399 -0.0013922 0.0154229 -0.0003705 0.1595116 1.4284546 -0.5778114 0.6772258 -0.6667709 0.4495364 -0.3324237 1.029997 -0.4381444 0.5606593 -0.4761578 0.1411082 -0.3117139 0.0889889 -0.2605942 0.0811731 0.079615 -0.0704482 0.0124426 -0.2481303 0.0144089 -0.00183 0.0933136 -0.2283211 0.0148277 -0.4423265 0.1737386 -0.2729378 0.1387997 -0.1209257 0.0962768 -0.1021028 -0.0805086 -0.0964272 -0.0175464 -0.0512519 0.2401027 0.0966864 0.0311567 -0.026551 0.0267545 0.1446641 0.0584411 -0.0031127 0.0477753 -0.1212275 0.2273544 -0.1256971 -0.0980098 -0.1497997 -0.0818704 -0.0094669 0.0511169 -0.0656326 0.1555679 0.1120726 0.0062532 0.075948 0.0010944 0.1618404 -0.0165372 0.0929258 -0.0238735 0.0978799 -0.2236928 0.0012405 0.0668136 0.0080864 -0.182767 -0.0184012 0.0229218 -0.0015613 -0.2482013 -0.0664635 0.065091 0.092616 0.0637173 0.121122 -0.0196318 0.1070423 -0.0254134 0.0437818 0.0996551 0.011634 0.023845 0.0156643 0.1279459 0.0365466 0.0001628 0.0435461 -0.1351825 -0.0464114 0.0929367 -0.0897981 0.0940257 0.1126396 0.0550491 -0.0912563 0.0550516 0.0327178 334.2842336|-41.4580382|257.5924625|6.3503752|-10.3282155|213.3642284 -0.000009613 0.000011590 0.000000835 0.000006959 -0.000005878 -0.000004062 -0.000000082 0.000007872 0.000005411 0.000000933 -0.000002974 0.000006070 -0.000000591 0.000004800 0.000005686 -0.000004050 0.000002768 -0.000002079 0.000002641 0.000000779 -0.000000362 -0.000001331 0.000003300 0.000000107 -0.000000559 0.000002593 -0.000001916 -0.000004707 -0.000000102 -0.000004034 0.000000118 -0.000000154 0.000000094 -0.000000458 -0.000001002 0.000001165 -0.000000475 0.000001566 -0.000003268 -0.000000244 0.000001563 -0.000004025 0.000000223 0.000000124 -0.000000795 0.000000100 0.000000882 -0.000005661 0.000005803 -0.000000314 0.000015814 -0.000002737 0.000000235 0.000002867 0.000008007 -0.000007139 0.000006555 -0.000006109 -0.000004926 -0.000001115 0.000001852 0.000007070 0.000000947 0.000002322 0.000000135 0.000004028 0.000002821 -0.000000851 0.000008003 0.000000059 0.000000063 0.000002105 0.000000410 -0.000000323 -0.000002561 -0.000026232 0.000009890 -0.000010594 0.000023381 -0.000008855 0.000002824 0.000010823 -0.000010035 0.000013235 -0.000006490 0.000003838 -0.000010697 -0.000004240 0.000005247 -0.000002875 0.000002140 -0.000002744 -0.000014115 -0.000003758 -0.000001900 -0.000003369 0.000000755 -0.000005919 0.000005755 0.000002048 0.000001172 -0.000005192 0.000000260 -0.000007486 -0.000000358 0.000000021 -0.000004885 -0.000004423 266.1900999999999 AuxInfo=1/0/N:1;3;6;9;10;11;12;13;15;17;26;27;28;29;31;33;18;19;20;2;23;4;5;7;8;14;16;21;22;24;25;30;32;34;35;36/rA:36nC0O0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0N0N0N0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4868,.2142,.3804;3.0815,.1924,1.5395;1.3757,1.1363,-.4346;1.3211,1.6757,.5219;1.1086,1.8518,-1.2243;.3789,-.0027,-.4224;.6011,-.7075,.3969;.4049,-.5625,-1.3733;-1.9822,-.2238,-.1794;-3.2308,.4209,.0035;-1.9447,-1.6176,-.2911;-4.4112,-.3361,.0713;-3.1286,-2.349,-.2209;-.9944,-2.1338,-.4304;-4.3618,-1.7198,-.0409;-3.0818,-3.4371,-.309;-3.2693,1.8374,.1156;-3.3135,2.9998,.2075;4.7389,-.2104,-.0137;2.7246,.6858,-.6501;4.9572,-.1202,-1.0012;3.0588,.6084,-1.6047;-.9075,.5769,-.233;-5.3618,.1814,.213;-5.2806,-2.3061,.0123;5.7721,-.7365,.7636;6.9593,-1.0889,.0948;5.6976,-.9316,2.1537;8.0392,-1.6186,.7917;7.0253,-.9403,-.9869;6.7901,-1.4647,2.8369;4.7911,-.6651,2.6913;7.9654,-1.812,2.1723;8.9488,-1.8824,.2459;6.7126,-1.6081,3.9181;8.8134,-2.2274,2.7214;