Gaussian 16 GINC-HAMILTON07 APULGAR Optimization triadimenol_RR CONF27 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 78 78 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H19ClN3O2)] C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 1 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4996,-1.0592,.3849;-2.6537,.6382,-1.7213;.0644,.5369,-1.1182;-1.1975,-.7173,.3726;-1.8359,-1.6232,-.3765;-1.2129,-2.613,1.4568;-3.1986,1.7542,.3587;-2.0979,1.3791,-.6559;-.8798,.6362,-.0948;-4.1476,2.7243,-.3543;-4.0137,.5602,.8627;-2.5736,2.4826,1.5503;-.8162,-1.353,1.4734;1.3334,.1627,-.7382;-1.8472,-2.753,.3025;2.1554,1.0581,-.0698;1.7844,-1.1069,-1.061;3.4417,.6805,.2787;3.0737,-1.4867,-.7178;3.8908,-.5905,-.0475;-1.6801,2.3255,-1.0213;-.4822,1.1467,.785;-3.6165,3.6051,-.7223;-4.6566,2.2613,-1.2003;-4.9165,3.0721,.3375;-4.8505,.9272,1.4601;-3.4465,-.1061,1.5142;-4.4421,-.03,.0514;-1.9275,3.3046,1.2325;-1.9866,1.8209,2.1902;-3.3575,2.9101,2.1773;-2.2058,.8647,-2.5436;-.259,-.8624,2.2565;-2.3186,-3.6497,-.0673;1.8046,2.0542,.1704;1.1414,-1.7987,-1.5909;4.0868,1.3786,.7947;3.4298,-2.4759,-.9719;-2.2815,-1.3459,-1.2518; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600355/Gau-1855986.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600355/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF27 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7306 1.4118 0.9634 1.396 1.3765 1.3376 1.4668 1.3272 1.3182 1.0206 1.3211 1.3245 1.5433 1.533 1.5311 1.53 1.5331 1.0972 1.0921 1.0925 1.0904 1.0912 1.0917 1.0909 1.0909 1.0927 1.0917 1.0911 1.0791 1.3871 1.3855 1.0784 1.3852 1.0831 1.3872 1.0829 1.3869 1.0815 1.3857 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7367 116.1329 123.3589 106.0968 130.0946 107.225 120.3105 132.1321 104.8149 106.8343 113.9866 109.6521 108.4829 108.2961 109.4138 110.0557 109.5518 110.5622 116.3538 106.3135 103.7288 108.3326 107.6715 112.1869 113.0564 104.6857 110.9471 111.463 112.4046 110.0626 107.9302 107.4055 107.3585 109.025 113.334 112.7191 106.082 106.7286 108.5388 111.9111 112.8064 109.912 107.9701 107.2826 106.6751 111.1036 122.178 126.7179 120.2571 119.006 120.7198 110.7384 122.6692 126.5923 119.7113 120.5693 119.7145 119.722 120.406 119.8667 119.4256 119.8637 120.7094 119.3853 119.8831 120.7313 119.367 119.5977 121.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 144.4954 -86.3706 27.3455 -70.9855 166.4278 44.074 -73.4977 107.9938 174.4769 -11.3712 1.4789 175.6309 -67.0757 52.1721 173.0503 104.1172 -136.6351 -15.7569 -1.2677 178.9744 -173.6189 6.6232 -1.2151 178.8925 -174.4031 5.7045 0.5352 -179.7204 0.4327 -179.6801 -66.2598 168.3992 53.5043 53.5518 -71.7891 173.3159 176.5903 51.2494 -63.6456 -57.5316 63.7936 -176.5948 179.1726 -59.5022 60.1094 60.5102 -178.1646 -58.5529 -172.1595 69.9448 -53.8355 -53.2814 -171.1771 65.0426 64.6723 -53.2234 -177.0037 50.5228 -71.4742 169.6188 -65.7065 172.2964 53.3895 176.223 54.226 -64.6809 61.6811 -57.9473 -175.2028 -172.7233 67.6483 -49.6072 -56.3818 -176.0102 66.7344 -178.4423 0.7539 0.0404 179.2366 178.2259 -0.938 -0.2755 -179.4394 0.0485 179.6422 -179.1546 0.4391 0.4177 -179.763 179.5861 -0.5946 179.8375 0.0994 0.2473 -179.4908 179.9292 -0.3334 0.1114 179.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 582 A 562 A 889 582 1764.5279224049 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 1.39D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00342 0.00383 0.00421 0.00647 0.01018 0.01396 0.01550 0.01977 0.02150 0.02208 0.02250 0.02265 0.02269 0.02271 0.02272 0.02277 0.02282 0.02406 0.02672 0.02700 0.02746 0.02774 0.04155 0.04351 0.04704 0.05006 0.05258 0.05333 0.05437 0.05478 0.05622 0.05676 0.05744 0.06028 0.06537 0.07431 0.07917 0.08636 0.12909 0.15220 0.15493 0.15683 0.15988 0.15998 0.15998 0.16000 0.16000 0.16000 0.16002 0.16015 0.16019 0.16050 0.16062 0.16191 0.16290 0.16456 0.16709 0.18577 0.20144 0.20227 0.21992 0.23067 0.23117 0.23819 0.24525 0.25012 0.25134 0.25976 0.27491 0.28411 0.29205 0.29632 0.30296 0.31521 0.33131 0.34077 0.34509 0.34547 0.34575 0.34618 0.34641 0.34687 0.34711 0.34833 0.34913 0.34993 0.35623 0.35654 0.35810 0.35814 0.36110 0.36195 0.38669 0.41072 0.43432 0.43560 0.43709 0.45715 0.47363 0.47955 0.47995 0.48397 0.48648 0.51388 0.52325 0.53091 0.54787 0.59935 0.61136 0.64016 -8.74699143e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.33360 2.71625 1.82481 2.66775 2.63847 2.56168 2.79932 2.52858 2.50979 1.93916 2.51951 2.52710 2.93017 2.91258 2.91013 2.90744 2.90709 2.06780 2.06028 2.06866 2.06406 2.06599 2.06601 2.06437 2.06460 2.06890 2.06675 2.06564 2.03851 2.62863 2.62615 2.03919 2.63128 2.04758 2.63309 2.04724 2.63148 2.04581 2.62924 2.04580 1.90124 2.02494 2.14332 1.85094 2.27997 1.86979 2.06979 2.33547 1.83071 1.86212 1.97068 1.91234 1.89843 1.90238 1.91616 1.91374 1.89837 1.91029 2.04405 1.87862 1.81354 1.89643 1.86304 1.95372 1.96910 1.82956 1.95316 1.93986 1.94357 1.91844 1.88977 1.88373 1.88660 1.90445 1.96557 1.94723 1.86646 1.87821 1.89822 1.94680 1.95633 1.91260 1.89127 1.88125 1.87260 1.93910 2.13033 2.21376 2.10035 2.06362 2.11889 1.93374 2.13907 2.21037 2.08312 2.09898 2.10107 2.08567 2.08980 2.10772 2.07844 2.10090 2.10382 2.07612 2.10161 2.10545 2.07852 2.08057 2.12409 2.59429 -1.43334 0.53726 -1.13695 3.01792 0.87520 -1.25563 1.91316 3.04180 -0.21796 0.02980 3.05323 -1.21414 0.84820 2.97774 1.76307 -2.45778 -0.32823 -0.02630 3.11844 -3.02427 0.12047 -0.02368 3.11634 -3.02132 0.11870 0.01205 -3.13288 0.00754 -3.13240 -1.15682 2.95312 0.91984 0.92775 -1.24550 3.00441 3.06934 0.89610 -1.13718 -1.03574 1.07290 -3.12003 3.11666 -1.05789 1.03236 1.02782 3.13646 -1.05648 -3.01078 1.20268 -0.93775 -0.94730 -3.01702 1.12573 1.13295 -0.93678 -3.07722 0.90284 -1.22152 2.98465 -1.12888 3.02994 0.95293 3.07649 0.95212 -1.12489 1.07036 -1.01143 -3.06977 -3.03186 1.16954 -0.88879 -0.96327 -3.04506 1.17979 -3.12044 0.01428 -0.00692 3.12780 3.11538 -0.02300 0.00129 -3.13709 0.00474 3.13882 -3.12998 0.00410 0.00637 -3.13955 -3.13847 -0.00120 -3.14089 0.00300 0.00823 -3.13107 3.13529 -0.00860 -0.00196 3.13733 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00008 0.00007 0.00007 -0.00005 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00005 -0.00003 0.00000 0.00004 0.00007 0.00005 0.00010 0.00012 0.00011 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00008 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00004 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00004 -0.00000 -0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00000 -0.00004 -0.00003 -0.00004 0.00008 0.00010 0.00017 0.00012 0.00015 0.00010 0.00015 0.00014 0.00014 0.00017 0.00016 0.00016 -0.00014 -0.00004 -0.00016 -0.00006 -0.00011 -0.00007 -0.00006 -0.00002 0.00008 -0.00003 0.00002 -0.00002 0.00010 0.00010 0.00006 0.00008 0.00008 0.00004 0.00011 0.00011 0.00007 0.00003 0.00003 0.00002 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00000 -0.00004 -0.00005 -0.00002 -0.00007 -0.00009 -0.00007 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00006 -0.00000 0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00007 -0.00002 0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00005 0.00006 0.00004 -0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00000 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00006 0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00005 0.00007 -0.00009 -0.00009 -0.00009 0.00010 0.00012 0.00018 0.00017 0.00012 0.00011 0.00019 0.00020 0.00020 0.00028 0.00029 0.00028 -0.00012 -0.00004 -0.00019 -0.00011 -0.00008 -0.00005 -0.00008 -0.00006 0.00007 -0.00002 0.00001 -0.00002 0.00007 0.00006 0.00004 0.00005 0.00005 0.00002 0.00008 0.00008 0.00005 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00003 -0.00000 -0.00008 -0.00006 -0.00007 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 0.00003 -0.00007 0.00002 -0.00008 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00008 0.00005 -0.00000 0.00004 -0.00004 0.00000 0.00000 0.00002 0.00003 0.00004 0.00001 -0.00000 -0.00003 -0.00004 3.33363 2.71623 1.82480 2.66773 2.63849 2.56165 2.79931 2.52858 2.50980 1.93914 2.51952 2.52710 2.93017 2.91258 2.91013 2.90745 2.90706 2.06781 2.06028 2.06867 2.06406 2.06599 2.06602 2.06438 2.06461 2.06890 2.06675 2.06564 2.03851 2.62864 2.62614 2.03919 2.63129 2.04758 2.63311 2.04724 2.63148 2.04580 2.62923 2.04580 1.90123 2.02495 2.14333 1.85094 2.27997 1.86979 2.06984 2.33542 1.83070 1.86210 1.97066 1.91240 1.89844 1.90236 1.91615 1.91372 1.89837 1.91029 2.04408 1.87860 1.81356 1.89641 1.86306 1.95373 1.96910 1.82957 1.95315 1.93985 1.94360 1.91846 1.88976 1.88372 1.88657 1.90446 1.96556 1.94725 1.86645 1.87821 1.89821 1.94683 1.95637 1.91258 1.89126 1.88125 1.87257 1.93910 2.13034 2.21374 2.10037 2.06359 2.11889 1.93374 2.13907 2.21037 2.08312 2.09899 2.10105 2.08566 2.08982 2.10771 2.07844 2.10089 2.10383 2.07612 2.10160 2.10546 2.07851 2.08057 2.12410 2.59432 -1.43330 0.53734 -1.13705 3.01783 0.87511 -1.25553 1.91327 3.04199 -0.21778 0.02992 3.05333 -1.21395 0.84840 2.97794 1.76334 -2.45749 -0.32795 -0.02642 3.11841 -3.02446 0.12036 -0.02377 3.11628 -3.02141 0.11864 0.01212 -3.13290 0.00755 -3.13242 -1.15676 2.95318 0.91987 0.92780 -1.24545 3.00443 3.06942 0.89617 -1.13713 -1.03577 1.07286 -3.12007 3.11665 -1.05790 1.03235 1.02783 3.13646 -1.05647 -3.01076 1.20270 -0.93772 -0.94731 -3.01703 1.12573 1.13290 -0.93682 -3.07724 0.90282 -1.22157 2.98463 -1.12889 3.02990 0.95291 3.07649 0.95210 -1.12489 1.07028 -1.01150 -3.06983 -3.03194 1.16947 -0.88887 -0.96336 -3.04513 1.17972 -3.12041 0.01422 -0.00690 3.12773 3.11536 -0.02298 0.00128 -3.13706 0.00472 3.13877 -3.12990 0.00416 0.00637 -3.13951 -3.13850 -0.00120 -3.14088 0.00302 0.00826 -3.13103 3.13530 -0.00860 -0.00199 3.13729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000704 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.265979e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3556 1.4813 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.5413 1.54 1.5386 1.5384 1.0942 1.0903 1.0947 1.0923 1.0933 1.0933 1.0924 1.0925 1.0948 1.0937 1.0931 1.0787 1.391 1.3897 1.0791 1.3924 1.0835 1.3934 1.0834 1.3925 1.0826 1.3913 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9329 116.0204 122.803 106.0511 130.6326 107.1309 118.59 133.8126 104.8921 106.6916 112.9115 109.5689 108.7721 108.9986 109.7877 109.6495 108.7684 109.4516 117.1156 107.6371 103.9082 108.6573 106.7442 111.94 112.8213 104.8258 111.9079 111.1459 111.3586 109.9183 108.2757 107.9296 108.0941 109.1167 112.619 111.5679 106.94 107.6137 108.7601 111.5437 112.0894 109.5836 108.3618 107.7879 107.2922 111.102 122.0589 126.8388 120.3411 118.2366 121.4034 110.7953 122.5597 126.645 119.3541 120.2625 120.3822 119.4998 119.7366 120.7634 119.086 120.3728 120.5398 118.9527 120.4135 120.6333 119.0903 119.2079 121.7016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 148.642 -82.1245 30.7829 -65.1427 172.9139 50.1455 -71.9424 109.6158 174.2826 -12.488 1.7075 174.937 -69.5653 48.5981 170.6122 101.0163 -140.8203 -18.8063 -1.5071 178.6735 -173.2782 6.9025 -1.357 178.5529 -173.1092 6.8008 0.6903 -179.5009 0.4318 -179.4735 -66.2811 169.2011 52.7028 53.1561 -71.3617 172.14 175.8605 51.3426 -65.1557 -59.3433 61.4728 -178.7647 178.5712 -60.6127 59.1497 58.8898 179.7058 -60.5317 -172.5048 68.9087 -53.7293 -54.2761 -172.8626 64.4994 64.9131 -53.6735 -176.3115 51.729 -69.9882 171.0077 -64.68 173.6027 54.5986 176.2699 54.5526 -64.4514 61.3269 -57.9509 -175.8846 -173.7126 67.0096 -50.9241 -55.1913 -174.4691 67.5972 -178.7882 0.8184 -0.3966 179.21 178.4982 -1.3177 0.0737 -179.7422 0.2715 179.8412 -179.3346 0.2351 0.3652 -179.8829 -179.8208 -0.0689 -179.9596 0.172 0.4715 -179.3969 179.6391 -0.4927 -0.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0471453505 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4996,-1.0592,.3849;-2.6537,.6382,-1.7213;.0644,.5369,-1.1182;-1.1975,-.7173,.3726;-1.8359,-1.6232,-.3764;-1.2129,-2.613,1.4568;-3.1986,1.7542,.3587;-2.0979,1.3791,-.6559;-.8798,.6362,-.0948;-4.1477,2.7243,-.3543;-4.0137,.5602,.8627;-2.5736,2.4826,1.5503;-.8162,-1.353,1.4734;1.3333,.1627,-.7382;-1.8472,-2.753,.3025;2.1554,1.0581,-.0698;1.7844,-1.1069,-1.061;3.4418,.6805,.2787;3.0737,-1.4867,-.7178;3.8908,-.5905,-.0475;-1.6801,2.3256,-1.0213;-.4822,1.1467,.785;-3.6165,3.6051,-.7223;-4.6566,2.2613,-1.2003;-4.9165,3.0721,.3375;-4.8505,.9272,1.4601;-3.4465,-.1061,1.5142;-4.4421,-.03,.0514;-1.9275,3.3046,1.2325;-1.9866,1.8209,2.1902;-3.3575,2.9101,2.1773;-2.2058,.8647,-2.5436;-.259,-.8624,2.2565;-2.3186,-3.6497,-.0673;1.8046,2.0542,.1704;1.1414,-1.7987,-1.5909;4.0868,1.3786,.7947;3.4298,-2.4759,-.9719;-2.2815,-1.3459,-1.2518; 0.000000 8.590300 0.000000 5.860735 2.786043 0.000000 6.705859 2.888301 2.321256 0.000000 7.396473 2.755199 2.971130 1.337584 0.000000 6.972893 4.769285 4.264289 2.183839 2.174512 0.000000 9.141942 2.422631 3.782942 3.180131 3.715403 4.921510 0.000000 8.046754 1.411783 2.366142 2.502670 3.026597 4.602496 1.543266 0.000000 6.618210 2.406733 1.395973 1.466775 2.469458 3.615993 2.613968 1.533140 0.000000 10.388942 2.907313 4.807232 4.590867 4.923876 6.354408 1.532951 2.470197 3.886696 0.000000 9.661962 2.921098 4.533827 3.130981 3.323406 4.273893 1.531051 2.578153 3.277819 2.486397 0.000000 8.892575 3.756541 4.226743 3.676915 4.594918 5.274893 1.530028 2.512144 2.997389 2.482646 2.498474 0.000000 6.415603 4.189023 3.326269 1.327182 2.129541 1.321054 4.071100 3.693398 2.533844 5.573474 3.775936 4.219724 0.000000 4.484643 4.133893 1.376466 2.900657 3.655784 4.359601 4.926972 3.641405 2.352887 6.062198 5.595705 5.087519 3.436471 0.000000 7.540018 4.030728 4.061638 2.138029 1.318238 1.324479 4.705856 4.249232 3.546935 5.976972 3.998105 5.431025 2.096239 4.438590 0.000000 3.984126 5.102056 2.396443 3.819664 4.818061 5.210816 5.416064 4.305448 3.064439 6.525744 6.259004 5.197771 4.126142 1.387128 5.539334 0.000000 3.986950 4.814343 2.379889 3.331486 3.720464 4.194191 5.918811 4.627809 3.327119 7.096936 6.332270 6.220529 3.639607 1.385524 4.213966 2.409849 0.000000 2.696744 6.415327 3.657669 4.846211 5.795702 5.822449 6.727115 5.661203 4.337869 7.885225 7.479269 6.406904 4.867483 2.397412 6.305808 1.385206 2.781486 0.000000 2.698838 6.190737 3.648466 4.474874 4.923400 4.936876 7.141774 5.912885 4.530436 8.367343 7.544485 7.265749 4.466611 2.397893 5.182709 2.781929 1.387215 2.413567 0.000000 1.730554 6.865988 4.130244 5.107222 5.828390 5.692209 7.478167 6.333565 4.925997 8.700497 8.039516 7.333810 5.005007 2.754094 6.141992 2.393753 2.393932 1.386920 1.385686 0.000000 8.061120 2.070062 2.500365 3.381561 4.004063 5.545104 2.129989 1.097226 2.086357 2.587040 3.480196 2.726914 4.527920 3.720048 5.250969 4.150021 4.877097 5.534398 6.101145 6.362911 0.000000 6.388124 3.354907 2.071917 2.038701 3.294466 3.888484 2.815963 2.177238 1.092098 4.149934 3.580696 2.596905 2.614201 2.566057 4.159804 2.774081 3.691072 3.983882 4.673106 4.778529 2.467238 0.000000 10.299747 3.275352 4.808297 5.072856 5.533998 7.013582 2.183806 2.695513 4.086328 1.092480 3.455675 2.740889 6.102988 6.029214 6.678853 6.342542 7.175501 7.705482 8.407479 8.626613 2.340178 4.259042 0.000000 10.802124 2.630112 5.026699 4.828165 4.870711 6.532790 2.193911 2.760699 4.257612 1.090443 2.750105 3.457395 5.912786 6.363690 5.940933 7.009155 7.269808 8.382667 8.604497 9.084010 2.982532 4.754866 1.765241 0.000000 11.205566 3.909329 5.775430 5.309569 5.660805 6.876693 2.165232 3.434735 4.734516 1.091170 2.720376 2.703298 6.138785 6.977262 6.584344 7.364359 8.020085 8.693892 9.259574 9.546286 3.588602 4.854914 1.759927 1.757756 0.000000 10.593663 3.876961 5.563827 4.151039 4.354834 5.075879 2.150725 3.501154 4.274210 2.648645 1.091691 2.758915 4.634148 6.607325 4.889136 7.172155 7.383423 8.379598 8.565222 8.999237 4.261939 4.425555 3.668358 2.982492 2.421783 0.000000 9.067335 3.413376 4.435058 2.595156 2.910334 3.358090 2.203933 2.955263 3.118971 3.463169 1.090906 2.732084 2.911243 5.290821 3.321506 5.936796 5.915714 7.042255 7.028618 7.517299 3.932156 3.299716 4.336336 3.799648 3.694054 1.744040 0.000000 10.000404 2.605292 4.690231 3.332103 3.084383 4.367432 2.196397 2.825087 3.627046 2.799493 1.090855 3.471451 4.113410 5.832388 3.769820 6.687719 6.416117 7.919086 7.694248 8.352337 3.785252 4.195640 3.807153 2.619716 3.151122 1.751376 1.771093 0.000000 8.655801 4.045039 4.141714 4.177097 5.184575 5.964757 2.186969 2.702309 3.159105 2.789937 3.467092 1.092726 4.794415 4.938460 6.129129 4.838701 6.204839 6.051839 7.195322 7.117809 2.469729 2.635461 2.600831 3.801944 3.128783 3.774571 3.744213 4.340227 0.000000 8.221737 4.140492 4.098878 3.220056 4.297860 4.560204 2.197203 2.882257 2.801738 3.458394 2.731440 1.091701 3.457934 4.727274 4.950095 4.779702 5.776041 5.866971 6.708462 6.735429 3.265325 2.166166 3.784522 4.337979 3.685419 3.087625 2.510246 3.745600 1.766903 0.000000 9.869934 4.566884 5.310545 4.591376 5.421007 5.968481 2.160690 3.457933 4.058604 2.658552 2.771492 1.091091 5.012794 6.168652 6.153627 6.234676 7.284370 7.403065 8.311076 8.351150 3.658760 3.649009 2.992964 3.676540 2.416989 2.583693 3.089498 3.786837 1.758675 1.750964 0.000000 8.464626 0.963367 2.700506 3.467491 3.320078 5.392862 3.193805 1.959538 2.794100 3.467257 3.868341 4.417287 4.794356 4.034533 4.617054 5.017615 4.691127 6.316148 6.060970 6.746574 2.174319 3.758909 3.580107 3.124296 4.530020 4.798736 4.352881 3.540602 4.504377 4.834335 5.272282 0.000000 6.058311 4.879518 3.667670 2.109777 3.161968 2.148051 4.369207 4.109482 2.856558 5.899331 4.250227 4.128529 1.079068 3.543312 3.148842 3.863855 3.904010 4.470785 4.510389 4.754296 4.788198 2.500353 6.332858 6.406710 6.391808 4.991860 3.359069 4.801453 4.603939 3.192022 4.882489 5.460222 0.000000 8.248590 4.608058 4.930635 3.170045 2.106050 2.149447 5.491706 5.067956 4.521054 6.637433 4.632668 6.347166 3.147378 5.321801 1.078411 6.494588 4.928230 7.214706 5.846249 6.922100 6.084550 5.206167 7.399098 6.456802 7.217722 5.449009 4.041160 4.198336 7.085539 5.927387 7.010649 5.150238 4.172685 0.000000 4.836580 5.045786 2.644044 4.090841 5.203414 5.704621 5.015715 4.045705 3.047434 6.012748 6.046792 4.610366 4.491696 2.150678 6.038456 1.083102 3.392608 2.139920 3.864959 3.375586 3.692785 2.535885 5.708779 6.608163 6.799766 6.871898 5.834926 6.586284 4.076754 4.301958 5.604168 4.986328 4.137250 7.042148 0.000000 4.841927 4.512036 2.615085 3.239670 3.220329 3.936286 5.938072 4.633159 3.500334 7.068310 6.177372 6.480554 3.663460 2.147369 3.664414 3.391614 1.082923 3.864379 2.143193 3.376513 5.029418 4.117830 7.252178 7.088943 8.008865 7.255493 5.792755 6.082901 6.590444 6.097761 7.524142 4.382382 4.200079 4.209421 4.288029 0.000000 2.847260 7.232747 4.532912 5.700438 6.742460 6.667668 7.308089 6.352501 5.099902 8.422388 8.141995 6.793339 5.653410 3.377815 7.247428 2.140201 3.863004 1.081529 3.394737 2.150650 6.119751 4.574884 8.160822 9.011381 9.172561 8.973332 7.711813 8.676318 6.330292 6.247290 7.724863 7.141738 5.103388 8.188754 2.460623 4.945882 0.000000 2.851696 6.875125 4.519291 5.129540 5.367448 5.241393 7.974970 6.746540 5.387614 9.210869 8.245531 8.184595 5.026784 3.378131 5.435800 3.863492 2.142244 3.395121 1.081565 2.149797 7.011895 5.613681 9.310788 9.374522 10.107153 9.276753 7.686363 8.306398 8.183753 7.602510 9.219177 6.737121 5.160754 5.936318 4.946511 2.465384 4.290665 0.000000 7.956574 2.072562 3.011041 2.051548 1.020648 3.175504 3.611890 2.795452 2.689289 4.566634 3.332360 4.753329 3.094248 3.950595 2.141180 5.182901 4.077398 6.261381 5.383645 6.333936 3.727527 3.687689 5.155125 4.319188 5.383990 4.372741 3.247343 2.845726 5.284345 4.686447 5.570482 2.561502 4.078354 2.590759 5.502713 3.469404 7.222650 5.828740 0.000000 C14H19ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6573,-.3115,-.4694;-2.6354,-.2053,1.7697;.0163,-.6995,1.0723;-.9178,.9836,-.225;-1.3043,1.9268,.641;-.4808,2.9362,-1.1001;-3.4645,-.9135,-.3937;-2.2924,-.9338,.61;-.9364,-.4504,.0828;-4.6135,-1.6982,.2496;-3.9675,.4917,-.7348;-3.0529,-1.6325,-1.68;-.406,1.6278,-1.2664;1.3333,-.6041,.6836;-1.0464,3.0948,.087;1.9015,-1.5909,-.1086;2.0866,.4733,1.1212;3.2366,-1.5,-.4663;3.4252,.5649,.7689;3.9884,-.4213,-.0251;-2.1153,-1.9884,.8558;-.6878,-.9395,-.8615;-4.3104,-2.7174,.5003;-4.9822,-1.2241,1.1598;-5.4531,-1.7686,-.4438;-4.8764,.4087,-1.3338;-3.2624,1.0695,-1.334;-4.2274,1.0728,.1511;-2.6246,-2.6172,-1.4776;-2.3296,-1.0652,-2.269;-3.9258,-1.7834,-2.317;-2.2463,-.6251,2.5446;.0034,1.1082,-2.119;-1.2781,4.0315,.5687;1.3136,-2.4384,-.4391;1.6402,1.2361,1.7469;3.6837,-2.271,-1.0791;4.0166,1.4028,1.1122;-1.7931,1.669,1.4992; 0.6245386 0.1647885 0.1484026 -101.56862 -19.18858 -19.15949 -14.47380 -14.46551 -14.36744 -10.31783 -10.30326 -10.30279 -10.25703 -10.25698 -10.25143 -10.20272 -10.20251 -10.20193 -10.20092 -10.20062 -10.16680 -10.16469 -10.16059 -9.48386 -7.24827 -7.23875 -7.23833 -1.18903 -1.12009 -1.06701 -0.98547 -0.94129 -0.91687 -0.86421 -0.84512 -0.80037 -0.78376 -0.74317 -0.72570 -0.70828 -0.70039 -0.69846 -0.69218 -0.65461 -0.64627 -0.60758 -0.58011 -0.57728 -0.56630 -0.55051 -0.54713 -0.52877 -0.51156 -0.50338 -0.50092 -0.49240 -0.47722 -0.46859 -0.45328 -0.44841 -0.44366 -0.43370 -0.41572 -0.40390 -0.39962 -0.39559 -0.39294 -0.38351 -0.37705 -0.37408 -0.36052 -0.35689 -0.35283 -0.35016 -0.34276 -0.34215 -0.33266 -0.33154 -0.31467 -0.28771 -0.26301 -0.07936 -0.04288 -0.03811 -0.01861 -0.01278 0.00061 0.00384 0.00440 0.00995 0.01861 0.02491 0.02576 0.02822 0.03266 0.04017 0.04417 0.04628 0.04846 0.05272 0.05789 0.06013 0.06516 0.06613 0.06832 0.07289 0.07701 0.08281 0.08418 0.09064 0.09502 0.09914 0.09966 0.10580 0.10619 0.11109 0.11281 0.11498 0.12033 0.12145 0.12417 0.12706 0.13363 0.13531 0.14015 0.14200 0.14519 0.14869 0.15003 0.15181 0.15642 0.16050 0.16391 0.16807 0.17112 0.17346 0.17733 0.18028 0.18414 0.18809 0.18927 0.19145 0.19301 0.19474 0.19887 0.19970 0.20022 0.20900 0.21045 0.21282 0.21723 0.21861 0.22105 0.22371 0.22618 0.22854 0.23152 0.23284 0.23534 0.24060 0.24142 0.24652 0.24766 0.25258 0.25547 0.25569 0.26350 0.26547 0.26889 0.27015 0.27425 0.27841 0.28105 0.28702 0.29050 0.29347 0.29419 0.30040 0.30661 0.31227 0.31729 0.32502 0.32753 0.32789 0.33583 0.33849 0.34430 0.34659 0.34783 0.35542 0.35890 0.36320 0.36773 0.37732 0.38225 0.39328 0.40828 0.41381 0.42112 0.42564 0.42940 0.44259 0.44581 0.44962 0.45611 0.45685 0.46451 0.46862 0.47694 0.49502 0.50183 0.51407 0.51583 0.53244 0.54026 0.54409 0.54696 0.55125 0.55521 0.56457 0.56548 0.57677 0.58245 0.59004 0.59339 0.59383 0.59577 0.60304 0.60943 0.61488 0.62522 0.62997 0.64113 0.64649 0.65230 0.65408 0.66097 0.66248 0.66923 0.67425 0.67965 0.68542 0.69143 0.69776 0.70207 0.70493 0.71018 0.71247 0.71537 0.72150 0.72728 0.73178 0.73792 0.74053 0.74712 0.76262 0.76524 0.77767 0.78373 0.79364 0.80497 0.81553 0.82300 0.82669 0.83465 0.83783 0.84273 0.84513 0.85122 0.85367 0.85933 0.86218 0.86881 0.88225 0.88972 0.90143 0.90329 0.91792 0.92485 0.93224 0.94059 0.94903 0.95335 0.96071 0.97655 0.98239 0.99323 1.00149 1.00816 1.02596 1.03850 1.04062 1.04918 1.05799 1.06613 1.07555 1.09563 1.09877 1.11464 1.12449 1.13630 1.14615 1.15109 1.17319 1.18769 1.19307 1.19825 1.20670 1.21628 1.23541 1.24063 1.25510 1.28081 1.29592 1.29972 1.30869 1.30970 1.32591 1.34815 1.35959 1.37724 1.38076 1.39961 1.41991 1.43465 1.44234 1.45675 1.47599 1.47840 1.49256 1.49943 1.50405 1.51124 1.51878 1.52839 1.53763 1.54027 1.54756 1.55839 1.56156 1.56827 1.58577 1.59651 1.60467 1.61184 1.61604 1.61981 1.63577 1.64296 1.65668 1.65893 1.66264 1.67844 1.68971 1.68986 1.69509 1.70549 1.71218 1.72158 1.72440 1.73880 1.74349 1.74997 1.75011 1.75974 1.76436 1.77284 1.77933 1.79984 1.81450 1.83438 1.83659 1.83995 1.84691 1.85743 1.86051 1.89342 1.89924 1.90830 1.91549 1.92290 1.92804 1.94074 1.95228 1.96447 1.97850 1.98968 2.00111 2.01159 2.02890 2.03408 2.04160 2.05907 2.06249 2.06574 2.08062 2.08299 2.09385 2.11112 2.12601 2.13968 2.15566 2.17600 2.18444 2.19510 2.21525 2.23566 2.25262 2.25574 2.26639 2.27407 2.28631 2.29139 2.29549 2.30813 2.32598 2.36533 2.38822 2.39433 2.40740 2.42917 2.43321 2.43534 2.44580 2.44717 2.46415 2.48448 2.49804 2.52260 2.53142 2.53461 2.53564 2.53951 2.54686 2.55910 2.58394 2.60359 2.60674 2.62245 2.62593 2.63379 2.64364 2.65386 2.65951 2.67358 2.68527 2.69048 2.70079 2.71820 2.72198 2.73852 2.74392 2.75598 2.76177 2.77066 2.77558 2.77883 2.78128 2.78618 2.81472 2.82853 2.83769 2.84500 2.85214 2.87067 2.87848 2.88805 2.90072 2.91490 2.93287 2.93529 2.94904 2.95152 2.98837 3.01054 3.03205 3.03879 3.05409 3.07217 3.08494 3.08842 3.13293 3.14355 3.16324 3.16946 3.17897 3.20329 3.21822 3.22615 3.26938 3.28611 3.30355 3.30838 3.32718 3.35272 3.38444 3.41688 3.44990 3.49472 3.51032 3.62162 3.62684 3.64925 3.67330 3.70363 3.77686 3.77899 3.79022 3.79988 3.80390 3.81328 3.82714 3.83230 3.85328 3.87778 3.90016 3.90608 3.94055 3.96900 3.97730 4.05417 4.12740 4.14846 4.15528 4.17252 4.24776 4.29756 4.31105 4.35779 4.48057 4.76296 4.83039 4.83682 5.12238 5.18490 5.20149 5.43716 5.44301 5.46836 5.67896 5.81654 9.78063 23.55605 23.76466 23.80188 23.82834 23.90476 23.91424 23.93807 23.96077 23.98569 23.99429 24.01051 24.04972 24.10081 24.18519 25.83056 26.12907 26.61920 35.46853 35.51354 35.68253 49.94346 49.96731 215.77288 1-A. -7.0479 2.2920 1.4829 7.5581 -121.0430 -103.3151 -114.6042 -2.9191 -1.5595 12.5563 -8.0555 9.6724 -1.6168 -2.9191 -1.5595 12.5563 -93.3567 32.3515 25.1145 -27.4946 6.6302 3.3564 -18.4709 1.5262 38.2181 4.9120 -7570.2429 -1443.5324 -676.7089 55.9891 45.0745 -115.5439 147.5130 -77.4199 6.5002 -1407.3800 -1323.1495 -402.3999 59.7918 -57.8021 9.7491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0764,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; 0.000000 8.568642 0.000000 5.911140 2.776769 0.000000 6.653918 2.894290 2.350590 0.000000 7.318331 2.716459 3.022876 1.355584 0.000000 6.779708 4.779812 4.300105 2.202865 2.193939 0.000000 9.259119 2.443208 3.804410 3.201165 3.680763 4.978572 0.000000 8.120372 1.437377 2.368722 2.515681 3.013543 4.639337 1.550580 0.000000 6.673169 2.419816 1.411710 1.481335 2.491529 3.651309 2.635394 1.538366 0.000000 10.527165 2.921947 4.819634 4.613371 4.880675 6.409448 1.541271 2.480453 3.909714 0.000000 9.681396 2.911487 4.537063 3.124005 3.236573 4.306231 1.539972 2.575856 3.282572 2.504924 0.000000 9.110534 3.787771 4.268911 3.703440 4.579448 5.345639 1.538550 2.523793 3.025433 2.507308 2.518502 0.000000 6.286190 4.214926 3.347140 1.338066 2.151992 1.333270 4.150646 3.738009 2.562483 5.654405 3.839546 4.310825 0.000000 4.515302 4.115669 1.396216 2.881687 3.647684 4.310733 4.987656 3.674371 2.381536 6.124317 5.605564 5.198415 3.387332 0.000000 7.383352 4.010115 4.110991 2.159199 1.328123 1.337286 4.704882 4.258380 3.578412 5.965895 3.950366 5.446133 2.117164 4.409545 0.000000 4.021975 5.140983 2.417950 3.751247 4.774930 5.072303 5.522574 4.382889 3.081388 6.669265 6.292840 5.350410 3.986848 1.391012 5.449909 0.000000 4.022123 4.711672 2.390955 3.336214 3.701163 4.179409 5.944746 4.618225 3.360980 7.096917 6.307659 6.327673 3.642975 1.389699 4.186593 2.425013 0.000000 2.727581 6.434240 3.683912 4.765522 5.723842 5.631740 6.841567 5.738266 4.361703 8.039325 7.507015 6.589848 4.699500 2.402635 6.169654 1.392413 2.797844 0.000000 2.728214 6.097802 3.667983 4.450347 4.866505 4.847653 7.190733 5.922877 4.567371 8.400754 7.523632 7.410786 4.417181 2.404114 5.090915 2.800741 1.393373 2.431292 0.000000 1.764068 6.819159 4.147098 5.037761 5.743279 5.516359 7.557620 6.372294 4.950151 8.794132 8.034427 7.503375 4.870746 2.751240 5.997476 2.400641 2.398802 1.392522 1.391334 0.000000 8.198849 2.076277 2.488385 3.394764 3.991981 5.581885 2.151695 1.094231 2.091206 2.608820 3.491223 2.768828 4.572954 3.775714 5.258970 4.289203 4.878074 5.681362 6.140648 6.455905 0.000000 6.505298 3.379076 2.081278 2.051711 3.316967 3.934700 2.863654 2.192443 1.090253 4.202546 3.618209 2.656054 2.653570 2.623595 4.196971 2.807664 3.781824 4.043867 4.777404 4.861554 2.491673 0.000000 10.496674 3.314898 4.832438 5.103760 5.515266 7.073802 2.188872 2.715442 4.115307 1.094688 3.472470 2.750091 6.182645 6.120240 6.686361 6.529935 7.205149 7.912638 8.481502 8.770639 2.376412 4.307832 0.000000 10.837314 2.597444 4.984687 4.815836 4.790080 6.552871 2.189698 2.735535 4.240636 1.092253 2.762708 3.473318 5.956367 6.352948 5.895001 7.083682 7.176810 8.455625 8.536066 9.082037 2.954413 4.768493 1.772360 0.000000 11.374683 3.912575 5.798129 5.329159 5.598469 6.929346 2.172297 3.446786 4.764272 1.093273 2.729489 2.744425 6.227587 7.055497 6.554079 7.529289 8.037725 8.875700 9.314733 9.666821 3.625277 4.925552 1.769307 1.769182 0.000000 10.640855 3.872883 5.574859 4.143020 4.260605 5.102342 2.160913 3.505835 4.284799 2.677223 1.093287 2.783115 4.699330 6.633214 4.825913 7.230047 7.373004 8.435656 8.563090 9.019512 4.287378 4.473104 3.692752 3.019466 2.441593 0.000000 9.044044 3.383885 4.417990 2.558241 2.806805 3.380230 2.204293 2.931403 3.096812 3.478371 1.092416 2.745602 2.958230 5.269699 3.261781 5.911523 5.886198 7.010432 6.993957 7.473692 3.923428 3.311588 4.345784 3.803247 3.712130 1.756312 0.000000 9.934097 2.556536 4.656232 3.309103 2.972923 4.386083 2.191375 2.798840 3.607448 2.797675 1.092539 3.482470 4.156658 5.786355 3.706146 6.671073 6.314539 7.883900 7.587676 8.268719 3.760023 4.207693 3.807313 2.610059 3.139979 1.764029 1.776146 0.000000 8.954176 4.082000 4.196102 4.216242 5.190653 6.045213 2.191537 2.716577 3.196753 2.802923 3.484636 1.094815 4.889502 5.088532 6.162705 5.057373 6.348623 6.313020 7.393248 7.357677 2.518284 2.701431 2.598268 3.802946 3.164189 3.797586 3.755981 4.343459 0.000000 8.414652 4.148976 4.123540 3.225698 4.273852 4.623016 2.197457 2.871420 2.804592 3.477971 2.744101 1.093677 3.536863 4.815891 4.959097 4.878825 5.889752 6.001776 6.855172 6.883032 3.282891 2.201506 3.789925 4.343165 3.726501 3.109354 2.517221 3.750039 1.774580 0.000000 10.101924 4.594685 5.352202 4.607619 5.384034 6.028111 2.165499 3.470539 4.084240 2.690289 2.785665 1.093091 5.098917 6.279884 6.146355 6.395531 7.388999 7.598976 8.457914 8.530030 3.708074 3.708512 3.009969 3.710765 2.470297 2.603863 3.102685 3.799224 1.767670 1.761159 0.000000 8.377781 0.965648 2.625150 3.426559 3.254098 5.348139 3.226016 1.974648 2.763015 3.520721 3.865895 4.454782 4.760289 3.948798 4.557744 5.012570 4.497858 6.286195 5.883861 6.633138 2.180170 3.740817 3.666432 3.136231 4.575674 4.811743 4.312674 3.501801 4.551185 4.833241 5.317324 0.000000 5.935269 4.922383 3.672978 2.118112 3.183966 2.160075 4.493908 4.172938 2.885542 6.030021 4.368733 4.277670 1.078736 3.487723 3.169651 3.694825 3.923679 4.278256 4.484435 4.624383 4.855855 2.550320 6.454206 6.494860 6.546934 5.125216 3.464812 4.889451 4.749161 3.338544 5.038338 5.436395 0.000000 8.069204 4.573955 4.985533 3.191957 2.114461 2.162258 5.466729 5.066890 4.551687 6.594962 4.553266 6.340053 3.168889 5.296591 1.079092 6.411511 4.893482 7.077147 5.739536 6.766758 6.080885 5.241385 7.381126 6.380720 7.145396 5.344043 3.959841 4.103111 7.099807 5.919140 6.974175 5.086712 4.194426 0.000000 4.881285 5.135174 2.656078 4.005840 5.160116 5.552510 5.142339 4.147824 3.044653 6.204225 6.097962 4.758511 4.328067 2.151304 5.946671 1.083532 3.403621 2.153829 3.884178 3.388215 3.879063 2.510589 5.950085 6.744006 7.012300 6.949718 5.808410 6.601887 4.301808 4.364764 5.766015 5.053039 3.926417 6.960825 0.000000 4.886514 4.335375 2.603873 3.279590 3.230469 4.014936 5.905543 4.566785 3.518361 6.983053 6.112544 6.534169 3.741610 2.144398 3.705437 3.400071 1.083353 3.881052 2.158553 3.388984 4.950990 4.192551 7.188809 6.905812 7.937546 7.198188 5.749924 5.936874 6.666157 6.178778 7.570385 4.099005 4.290879 4.241894 4.288123 0.000000 2.865797 7.287456 4.566399 5.608766 6.663503 6.441485 7.454071 6.457841 5.126711 8.630426 8.191046 7.004635 5.455476 3.388267 7.090293 2.152951 3.880402 1.082594 3.409841 2.154808 6.312251 4.628343 8.430767 9.141157 9.413743 9.055934 7.686052 8.665863 6.633380 6.391948 7.956956 7.158356 4.867990 8.028619 2.487815 4.963629 0.000000 2.869012 6.754367 4.542504 5.126539 5.319696 5.186729 8.011603 6.744130 5.431871 9.217003 8.214312 8.327661 5.016201 3.389337 5.360243 3.883313 2.154243 3.410675 1.082592 2.154717 7.030738 5.730587 9.356488 9.270284 10.133748 9.261280 7.655310 8.181157 8.375986 7.759908 9.362348 6.524178 5.181389 5.837404 4.966751 2.495550 4.301360 0.000000 7.919255 1.973558 3.057738 2.054738 1.026159 3.204069 3.492474 2.723219 2.681327 4.432249 3.159116 4.661587 3.112396 3.958022 2.168857 5.173734 4.060978 6.231238 5.344494 6.283474 3.658846 3.674572 5.057548 4.147781 5.222853 4.192300 3.078974 2.637439 5.217605 4.594988 5.452596 2.476467 4.092577 2.626530 5.496086 3.455194 7.192794 5.791463 0.000000 C14H19ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.682,-.2332,-.4303;-2.5979,-.1923,1.7753;-.0175,-.8677,1.0032;-.8687,.922,-.2607;-1.2469,1.8689,.6326;-.3002,2.8944,-1.0601;-3.5592,-.8081,-.3848;-2.3456,-.9366,.5718;-.9696,-.5295,.0173;-4.7403,-1.5233,.3001;-3.956,.6548,-.6567;-3.2458,-1.5183,-1.7131;-.2793,1.5775,-1.2673;1.3219,-.7209,.6372;-.9098,3.0469,.1204;1.9044,-1.6041,-.2658;2.0549,.3042,1.2229;3.2485,-1.454,-.5969;3.402,.4553,.9005;3.9794,-.4242,-.01;-2.2273,-1.9964,.8168;-.7567,-1.0117,-.937;-4.5085,-2.5763,.489;-4.9926,-1.0519,1.2525;-5.6235,-1.4832,-.343;-4.8905,.6728,-1.2238;-3.2118,1.1882,-1.2526;-4.1223,1.2052,.2723;-2.8966,-2.5429,-1.5486;-2.4888,-.9857,-2.2957;-4.1506,-1.568,-2.3244;-2.152,-.6283,2.5126;.1411,1.0632,-2.1172;-1.1195,3.9795,.6212;1.3187,-2.4047,-.7017;1.5749,.9742,1.926;3.7193,-2.1336,-1.2959;3.9875,1.2475,1.3494;-1.7935,1.5806,1.4519; 0.6430567 0.1624830 0.1479144 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= 577 575 577 577 577 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 575 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 -2.77283941e+00 9.01731770e-01 5.83428139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013751691 -0.004155425 0.003744636 -0.005469491 -0.007002850 -0.008457730 -0.005536780 0.004102079 -0.011104809 0.001822986 0.009704562 0.002266909 -0.007577363 -0.001383019 -0.014239105 0.001776371 -0.010639547 0.010799736 -0.001613501 0.001049355 0.001350452 0.004328012 0.008371859 0.006394007 -0.002661540 0.006904497 0.005762254 -0.003588606 0.003434788 -0.002661457 -0.003318671 -0.004420626 0.002178070 0.002174388 0.002555833 0.004360005 0.008217206 0.006127007 0.012408389 0.008245403 -0.002756218 0.002383330 -0.006011984 -0.013722751 -0.004376217 -0.001122478 0.005113638 0.001076874 -0.002492784 -0.003662552 -0.003292091 0.002265004 0.004146862 0.002765842 0.000753420 -0.005127971 -0.001575418 -0.006913882 0.001973299 -0.001856983 0.000277995 -0.002057751 -0.001049175 0.000307431 -0.000163580 -0.001612288 0.001286910 0.001129208 -0.000493392 0.000508232 -0.001814484 -0.001205181 -0.000979249 0.000178071 0.001432531 -0.000929223 0.000949645 0.000819903 0.002155734 -0.000944752 -0.000086656 0.000989781 -0.000195254 -0.002196665 0.000880095 0.001032802 -0.001053923 0.000686946 -0.001366061 0.000516221 -0.001417529 0.000313317 0.000480199 0.001144782 0.000192228 -0.001266905 0.000072964 0.000225784 -0.000414428 -0.000371389 -0.000231726 -0.000421439 -0.001395369 0.000232447 -0.000319074 -0.001580224 0.000586506 -0.000058765 0.001070616 0.000191625 0.000333029 0.000795222 -0.000729830 -0.000064740 -0.000531125 0.001858987 -0.001265946 0.014239105 0.004409295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.97089764456 -1319.97089967281 -0.000002028251 -1319.97089968144 -0.000000008624 -1319.97089969300 -0.000000011563 -1319.97089969369 -0.000000000690 -1319.97089969401 -0.000000000314 -1319.97089969387 0.000000000132 -1319.97089969388 -0.000000000002 -1319.97089969 8 1.315152727885e+03 -6.589216587503e+03 2.195832685388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82753.800S 2024-12-23T21:35:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.333741 -0.343027 -0.002017 0.464775 -0.429571 -0.105331 0.586364 0.389366 -1.090173 -0.613056 -0.640010 -0.623171 0.009557 -0.207200 -0.024185 0.165495 -0.356560 -0.610308 -0.559798 0.812162 0.207190 0.243207 0.152072 0.161572 0.160362 0.170698 0.160603 0.175616 0.166859 0.149779 0.171177 0.323144 0.231260 0.221183 0.175005 0.171678 0.186954 0.185474 0.429114 1.00000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20654 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97821 -0.93589 -0.91134 -0.86025 -0.84234 -0.79685 -0.78365 -0.74290 -0.72124 -0.70592 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57782 -0.57253 -0.56075 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49860 -0.49205 -0.47679 -0.46819 -0.45454 -0.44804 -0.44234 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38514 -0.37753 -0.37072 -0.35938 -0.35613 -0.35213 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04556 0.04675 0.05244 0.05739 0.06072 0.06345 0.06498 0.06744 0.07157 0.07551 0.08229 0.08276 0.09020 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11385 0.11772 0.12086 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14341 0.14659 0.14913 0.15025 0.15416 0.16041 0.16182 0.16538 0.17067 0.17288 0.17579 0.17881 0.18223 0.18614 0.18675 0.19038 0.19134 0.19361 0.19707 0.19830 0.19911 0.20758 0.20801 0.21081 0.21418 0.21766 0.21858 0.22012 0.22529 0.22588 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24926 0.25248 0.25359 0.26088 0.26132 0.26592 0.26755 0.27017 0.27826 0.28094 0.28569 0.28609 0.29308 0.29417 0.30140 0.30336 0.30871 0.31254 0.32299 0.32595 0.32653 0.33189 0.33658 0.34086 0.34232 0.34449 0.35304 0.35873 0.36140 0.36593 0.37658 0.38135 0.39069 0.40202 0.40905 0.41223 0.41946 0.42623 0.43663 0.44471 0.44907 0.45451 0.45998 0.46276 0.47190 0.48189 0.49408 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54482 0.54971 0.55441 0.56170 0.56363 0.57718 0.58037 0.58474 0.59272 0.59492 0.59817 0.60213 0.60561 0.61552 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65752 0.66200 0.66757 0.67195 0.67872 0.68549 0.68972 0.69762 0.70124 0.70333 0.70608 0.71254 0.71458 0.71895 0.72279 0.72757 0.73462 0.74181 0.74669 0.75877 0.76594 0.77500 0.78082 0.79144 0.79939 0.81382 0.81799 0.82306 0.83105 0.83718 0.84216 0.84666 0.85181 0.85666 0.85975 0.86397 0.86716 0.88032 0.88737 0.90120 0.90169 0.92080 0.92485 0.93248 0.94174 0.94556 0.95028 0.96066 0.97292 0.98349 0.99479 0.99893 1.00933 1.02369 1.03492 1.03951 1.04696 1.05196 1.06277 1.07005 1.08722 1.09675 1.10835 1.12309 1.13779 1.14250 1.15075 1.16916 1.18656 1.19003 1.19659 1.20725 1.21908 1.22958 1.24450 1.24899 1.27453 1.28486 1.29758 1.30178 1.31133 1.32622 1.34555 1.36083 1.37508 1.38726 1.39912 1.41299 1.43799 1.44159 1.45889 1.47071 1.47745 1.48470 1.49573 1.49836 1.50111 1.51194 1.51799 1.53272 1.53652 1.54141 1.55617 1.56108 1.56461 1.58551 1.58751 1.59796 1.60575 1.61063 1.61426 1.63087 1.63350 1.64645 1.65130 1.65759 1.67379 1.68336 1.68474 1.68886 1.70097 1.70633 1.71097 1.71865 1.73194 1.73525 1.73970 1.74641 1.75535 1.75727 1.76516 1.77787 1.79558 1.81185 1.82757 1.83072 1.83572 1.84047 1.84908 1.85763 1.88825 1.89405 1.89763 1.90401 1.91360 1.92443 1.93260 1.94743 1.95949 1.96967 1.98640 1.99742 2.01052 2.02093 2.03057 2.04563 2.04856 2.05420 2.06106 2.07294 2.07950 2.08891 2.10210 2.11417 2.13199 2.14892 2.17003 2.18536 2.19322 2.20849 2.22492 2.23823 2.24954 2.26688 2.26901 2.27994 2.28595 2.29085 2.30314 2.31692 2.36217 2.38418 2.39155 2.40209 2.41632 2.42751 2.42875 2.43611 2.44107 2.45731 2.47964 2.49189 2.51824 2.52478 2.52916 2.53112 2.53370 2.54048 2.55213 2.57492 2.59535 2.60018 2.60286 2.61843 2.62285 2.62714 2.64664 2.65071 2.66757 2.67338 2.68275 2.69029 2.70634 2.71741 2.72991 2.73754 2.74936 2.75453 2.76802 2.77137 2.77276 2.78258 2.78459 2.81144 2.81378 2.82358 2.83965 2.84776 2.86295 2.86714 2.87720 2.88421 2.90690 2.92280 2.92485 2.94163 2.94819 2.98224 2.98943 3.01413 3.02155 3.03790 3.06876 3.07807 3.08260 3.11165 3.12173 3.14680 3.15991 3.16522 3.18506 3.20103 3.20526 3.25399 3.26458 3.28291 3.28590 3.31711 3.34069 3.35996 3.39179 3.43114 3.48812 3.49664 3.60487 3.61617 3.63433 3.65503 3.69266 3.76342 3.76544 3.77685 3.78283 3.79005 3.79565 3.82259 3.83014 3.84899 3.88070 3.89431 3.90396 3.93743 3.95169 3.97374 4.04282 4.12567 4.13103 4.14213 4.14988 4.22478 4.27721 4.29060 4.33356 4.46230 4.74204 4.81647 4.82216 5.09490 5.18306 5.19072 5.42101 5.42751 5.43742 5.64493 5.78342 9.76878 23.55317 23.74938 23.79157 23.81032 23.88054 23.89120 23.91435 23.94771 23.97676 23.98213 24.00115 24.02951 24.07770 24.16122 25.82961 26.11689 26.60339 35.45472 35.48900 35.65718 49.93905 49.96468 215.76042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336020 -0.351229 0.005844 0.469718 -0.416297 -0.112038 0.582290 0.491891 -1.216628 -0.600597 -0.672733 -0.608795 0.000793 -0.249032 -0.018172 0.118993 -0.289460 -0.608549 -0.577482 0.832145 0.209727 0.251335 0.152856 0.162301 0.160808 0.172155 0.163314 0.176671 0.166521 0.149617 0.171444 0.323962 0.234697 0.225440 0.177010 0.175244 0.189928 0.189173 0.431117 1.00000 -2.78803912e+00 7.93580587e-01 4.43996813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0865 2.0171 1.1285 7.4539 -121.7936 -105.4881 -113.7288 -2.7572 -0.5450 13.1269 -8.1234 8.1820 -0.0586 -2.7572 -0.5450 13.1269 -103.3894 30.0875 23.4937 -28.6264 3.1728 0.6481 -12.1654 1.3784 34.7565 8.3430 -7712.2739 -1383.4293 -695.5730 57.1784 59.6695 -99.5656 144.7548 -67.2617 8.2064 -1434.4784 -1343.0432 -388.4605 61.3021 -54.6506 6.7505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.9708997 5.594E-9 1.067E-5 -3.736135,6.5086572,-2.7725222,5.8149517,2.4541138,8.032124 C01 [X(C14H19Cl1N3O2)] -2.9192999 -0.0503236 -0.2742645 0.000009622 0.000005082 -0.000031056 -0.000011447 -0.000000989 0.000009098 -0.000021079 -0.000007321 -0.000002613 -0.000006585 -0.000004090 -0.000009523 0.000011542 0.000010387 0.000013275 0.000008283 -0.000003601 0.000013793 0.000001883 -0.000000277 0.000006822 0.000003006 -0.000010192 0.000007092 -0.000005247 -0.000001366 -0.000009333 0.000000871 -0.000008946 0.000020333 0.000005516 0.000004885 0.000015118 0.000000907 0.000004721 0.000002921 0.000015083 0.000008649 -0.000003707 0.000008469 0.000001808 -0.000011383 -0.000000160 -0.000003263 0.000014711 -0.000009684 0.000001404 -0.000015539 -0.000021311 0.000007234 -0.000016192 0.000009949 0.000003924 -0.000023160 0.000009146 -0.000001079 -0.000013275 -0.000009674 0.000005554 -0.000028991 -0.000010858 -0.000000724 -0.000001477 0.000003802 0.000003298 -0.000007085 -0.000006611 -0.000002991 0.000007167 -0.000013448 -0.000005535 0.000014753 -0.000004222 -0.000003320 0.000014687 0.000005281 -0.000001366 0.000022498 0.000010356 -0.000001517 0.000015833 -0.000001223 -0.000007672 0.000019869 0.000004549 0.000001958 0.000001618 0.000009658 0.000006164 0.000009136 0.000008531 0.000001422 0.000010523 -0.000016542 -0.000008215 0.000008135 0.000014164 0.000002797 -0.000002211 0.000003011 -0.000001413 0.000017503 0.000004057 0.000005085 -0.000020339 -0.000006840 -0.000003600 -0.000007479 0.000002649 0.000008331 -0.000030736 -0.000005287 0.000000935 -0.000019567 -0.000000119 -0.000006163 0.000008781 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0765,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; Gaussian 16 GINC-HAMILTON07 APULGAR Optimization triadimenol_RR CONF27 octanol EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0764,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; Optimization triadimenol_RR CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3556 1.4813 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.5413 1.54 1.5386 1.5384 1.0942 1.0903 1.0947 1.0923 1.0933 1.0933 1.0924 1.0925 1.0948 1.0937 1.0931 1.0787 1.391 1.3897 1.0791 1.3924 1.0835 1.3934 1.0834 1.3925 1.0826 1.3913 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9329 116.0204 122.803 106.0511 130.6326 107.1309 118.59 133.8126 104.8921 106.6916 112.9115 109.5689 108.7721 108.9986 109.7877 109.6495 108.7684 109.4516 117.1156 107.6371 103.9082 108.6573 106.7442 111.94 112.8213 104.8258 111.9079 111.1459 111.3586 109.9183 108.2757 107.9296 108.0941 109.1167 112.619 111.5679 106.94 107.6137 108.7601 111.5437 112.0894 109.5836 108.3618 107.7879 107.2922 111.102 122.0589 126.8388 120.3411 118.2366 121.4034 110.7953 122.5597 126.645 119.3541 120.2625 120.3822 119.4998 119.7366 120.7634 119.086 120.3728 120.5398 118.9527 120.4135 120.6333 119.0903 119.2079 121.7016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 148.642 -82.1245 30.7829 -65.1427 172.9139 50.1455 -71.9424 109.6158 174.2826 -12.488 1.7075 174.937 -69.5653 48.5981 170.6122 101.0163 -140.8203 -18.8063 -1.5071 178.6735 -173.2782 6.9025 -1.357 178.5529 -173.1092 6.8008 0.6903 -179.5009 0.4318 -179.4735 -66.2811 169.2011 52.7028 53.1561 -71.3617 172.14 175.8605 51.3426 -65.1557 -59.3433 61.4728 -178.7647 178.5712 -60.6127 59.1497 58.8898 179.7058 -60.5317 -172.5048 68.9087 -53.7293 -54.2761 -172.8626 64.4994 64.9131 -53.6735 -176.3115 51.729 -69.9882 171.0077 -64.68 173.6027 54.5986 176.2699 54.5526 -64.4514 61.3269 -57.9509 -175.8846 -173.7126 67.0096 -50.9241 -55.1913 -174.4691 67.5972 -178.7882 0.8184 -0.3966 179.21 178.4982 -1.3177 0.0737 -179.7422 0.2715 179.8412 -179.3346 0.2351 0.3652 -179.8829 -179.8208 -0.0689 -179.9596 0.172 0.4715 -179.3969 179.6391 -0.4927 -0.1122 179.756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00338 0.00410 0.00433 0.00470 0.00657 0.00818 0.01023 0.01075 0.01376 0.01760 0.01796 0.01859 0.02095 0.02206 0.02450 0.02577 0.02695 0.02742 0.02927 0.02958 0.03035 0.04198 0.04407 0.04537 0.04554 0.04563 0.04637 0.04696 0.04815 0.04992 0.05151 0.05293 0.05905 0.06323 0.06582 0.07228 0.07312 0.08406 0.09459 0.10757 0.11080 0.11237 0.11693 0.11915 0.11924 0.11940 0.12382 0.12479 0.13678 0.14238 0.14453 0.14620 0.14862 0.15440 0.15546 0.15842 0.16329 0.17520 0.17969 0.18111 0.18194 0.19099 0.19684 0.20557 0.22153 0.22465 0.23366 0.24479 0.25264 0.25445 0.25912 0.26762 0.27316 0.28063 0.29769 0.30255 0.32108 0.32993 0.33064 0.33159 0.33312 0.33450 0.33488 0.33821 0.33949 0.34145 0.34183 0.34385 0.35031 0.35884 0.36145 0.36214 0.36339 0.37327 0.37536 0.37965 0.39506 0.41260 0.41374 0.41934 0.42456 0.45610 0.46589 0.46704 0.47360 0.49483 0.50932 0.51071 0.52058 0.58622 Angle between quadratic step and forces= 66.97 degrees. 1 2 0.00026393 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.33360 2.71625 1.82481 2.66775 2.63847 2.56168 2.79932 2.52858 2.50979 1.93916 2.51951 2.52710 2.93017 2.91258 2.91013 2.90744 2.90709 2.06780 2.06028 2.06866 2.06406 2.06599 2.06601 2.06437 2.06460 2.06890 2.06675 2.06564 2.03851 2.62863 2.62615 2.03919 2.63128 2.04758 2.63309 2.04724 2.63148 2.04581 2.62924 2.04580 1.90124 2.02494 2.14332 1.85094 2.27997 1.86979 2.06979 2.33547 1.83071 1.86212 1.97068 1.91234 1.89843 1.90238 1.91616 1.91374 1.89837 1.91029 2.04405 1.87862 1.81354 1.89643 1.86304 1.95372 1.96910 1.82956 1.95316 1.93986 1.94357 1.91844 1.88977 1.88373 1.88660 1.90445 1.96557 1.94723 1.86646 1.87821 1.89822 1.94680 1.95633 1.91260 1.89127 1.88125 1.87260 1.93910 2.13033 2.21376 2.10035 2.06362 2.11889 1.93374 2.13907 2.21037 2.08312 2.09898 2.10107 2.08567 2.08980 2.10772 2.07844 2.10090 2.10382 2.07612 2.10161 2.10545 2.07852 2.08057 2.12409 2.59429 -1.43334 0.53726 -1.13695 3.01792 0.87520 -1.25563 1.91316 3.04180 -0.21796 0.02980 3.05323 -1.21414 0.84820 2.97774 1.76307 -2.45778 -0.32823 -0.02630 3.11844 -3.02427 0.12047 -0.02368 3.11634 -3.02132 0.11870 0.01205 -3.13288 0.00754 -3.13240 -1.15682 2.95312 0.91984 0.92775 -1.24550 3.00441 3.06934 0.89610 -1.13718 -1.03574 1.07290 -3.12003 3.11666 -1.05789 1.03236 1.02782 3.13646 -1.05648 -3.01078 1.20268 -0.93775 -0.94730 -3.01702 1.12573 1.13295 -0.93678 -3.07722 0.90284 -1.22152 2.98465 -1.12888 3.02994 0.95293 3.07649 0.95212 -1.12489 1.07036 -1.01143 -3.06977 -3.03186 1.16954 -0.88879 -0.96327 -3.04506 1.17979 -3.12044 0.01428 -0.00692 3.12780 3.11538 -0.02300 0.00129 -3.13709 0.00474 3.13882 -3.12998 0.00410 0.00637 -3.13955 -3.13847 -0.00120 -3.14089 0.00300 0.00823 -3.13107 3.13529 -0.00860 -0.00196 3.13733 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00000 -0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00000 -0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00030 0.00029 0.00029 0.00031 0.00005 0.00007 0.00009 0.00011 0.00008 0.00039 0.00041 0.00039 -0.00006 -0.00003 -0.00032 -0.00029 -0.00004 -0.00003 -0.00007 -0.00006 0.00003 0.00000 0.00000 -0.00001 0.00008 0.00008 0.00005 0.00008 0.00008 0.00005 0.00010 0.00009 0.00007 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00006 0.00006 0.00006 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00004 0.00002 0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 0.00005 -0.00005 0.00006 -0.00004 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00004 0.00008 0.00006 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00000 -0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00000 -0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00030 0.00029 0.00029 0.00031 0.00005 0.00007 0.00009 0.00011 0.00008 0.00039 0.00041 0.00039 -0.00006 -0.00003 -0.00032 -0.00029 -0.00004 -0.00003 -0.00007 -0.00006 0.00003 0.00000 0.00000 -0.00001 0.00008 0.00008 0.00005 0.00008 0.00008 0.00005 0.00010 0.00009 0.00007 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00006 0.00006 0.00006 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00004 0.00002 0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 0.00005 -0.00005 0.00006 -0.00004 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00004 0.00008 0.00006 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 3.33364 2.71624 1.82480 2.66771 2.63850 2.56164 2.79931 2.52858 2.50981 1.93914 2.51953 2.52710 2.93018 2.91257 2.91012 2.90745 2.90706 2.06780 2.06028 2.06867 2.06407 2.06599 2.06602 2.06438 2.06461 2.06890 2.06676 2.06565 2.03851 2.62863 2.62614 2.03919 2.63129 2.04758 2.63312 2.04724 2.63148 2.04580 2.62923 2.04580 1.90123 2.02496 2.14335 1.85094 2.27997 1.86979 2.06983 2.33542 1.83070 1.86210 1.97066 1.91240 1.89845 1.90235 1.91614 1.91372 1.89837 1.91029 2.04408 1.87860 1.81356 1.89640 1.86306 1.95374 1.96912 1.82956 1.95313 1.93985 1.94361 1.91846 1.88975 1.88372 1.88656 1.90446 1.96556 1.94725 1.86645 1.87821 1.89820 1.94682 1.95636 1.91258 1.89125 1.88126 1.87257 1.93910 2.13035 2.21373 2.10040 2.06356 2.11890 1.93374 2.13907 2.21037 2.08312 2.09903 2.10102 2.08566 2.08982 2.10770 2.07844 2.10088 2.10384 2.07611 2.10160 2.10547 2.07851 2.08057 2.12410 2.59428 -1.43333 0.53730 -1.13693 3.01793 0.87523 -1.25533 1.91345 3.04210 -0.21765 0.02986 3.05330 -1.21405 0.84831 2.97783 1.76346 -2.45737 -0.32785 -0.02636 3.11842 -3.02459 0.12018 -0.02372 3.11631 -3.02139 0.11864 0.01208 -3.13288 0.00754 -3.13241 -1.15674 2.95319 0.91989 0.92783 -1.24542 3.00446 3.06944 0.89619 -1.13712 -1.03572 1.07292 -3.12002 3.11669 -1.05785 1.03239 1.02788 3.13652 -1.05642 -3.01077 1.20269 -0.93772 -0.94731 -3.01703 1.12574 1.13290 -0.93683 -3.07724 0.90287 -1.22152 2.98468 -1.12885 3.02995 0.95296 3.07653 0.95215 -1.12484 1.07030 -1.01148 -3.06980 -3.03192 1.16948 -0.88884 -0.96333 -3.04511 1.17975 -3.12040 0.01423 -0.00686 3.12776 3.11534 -0.02301 0.00123 -3.13712 0.00472 3.13878 -3.12990 0.00416 0.00639 -3.13951 -3.13848 -0.00120 -3.14092 0.00298 0.00821 -3.13106 3.13533 -0.00858 -0.00194 3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001323 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.030091e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3556 1.4813 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.5413 1.54 1.5386 1.5384 1.0942 1.0903 1.0947 1.0923 1.0933 1.0933 1.0924 1.0925 1.0948 1.0937 1.0931 1.0787 1.391 1.3897 1.0791 1.3924 1.0835 1.3934 1.0834 1.3925 1.0826 1.3913 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9329 116.0204 122.803 106.0511 130.6326 107.1309 118.59 133.8126 104.8921 106.6916 112.9115 109.5689 108.7721 108.9986 109.7877 109.6495 108.7684 109.4516 117.1156 107.6371 103.9082 108.6573 106.7442 111.94 112.8213 104.8258 111.9079 111.1459 111.3586 109.9183 108.2757 107.9296 108.0941 109.1167 112.619 111.5679 106.94 107.6137 108.7601 111.5437 112.0894 109.5836 108.3618 107.7879 107.2922 111.102 122.0589 126.8388 120.3411 118.2366 121.4034 110.7953 122.5597 126.645 119.3541 120.2625 120.3822 119.4998 119.7366 120.7634 119.086 120.3728 120.5398 118.9527 120.4135 120.6333 119.0903 119.2079 121.7016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 148.642 -82.1245 30.7829 -65.1427 172.9139 50.1455 -71.9424 109.6158 174.2826 -12.488 1.7075 174.937 -69.5653 48.5981 170.6122 101.0163 -140.8203 -18.8063 -1.5071 178.6735 -173.2782 6.9025 -1.357 178.5529 -173.1092 6.8008 0.6903 -179.5009 0.4318 -179.4735 -66.2811 169.2011 52.7028 53.1561 -71.3617 172.14 175.8605 51.3426 -65.1557 -59.3433 61.4728 -178.7647 178.5712 -60.6127 59.1497 58.8898 179.7058 -60.5317 -172.5048 68.9087 -53.7293 -54.2761 -172.8626 64.4994 64.9131 -53.6735 -176.3115 51.729 -69.9882 171.0077 -64.68 173.6027 54.5986 176.2699 54.5526 -64.4514 61.3269 -57.9509 -175.8846 -173.7126 67.0096 -50.9241 -55.1913 -174.4691 67.5972 -178.7882 0.8184 -0.3966 179.21 178.4982 -1.3177 0.0737 -179.7422 0.2715 179.8412 -179.3346 0.2351 0.3652 -179.8829 -179.8208 -0.0689 -179.9596 0.172 0.4715 -179.3969 179.6391 -0.4927 -0.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.3115000398 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474918572 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.568642 0.000000 5.911140 2.776769 0.000000 6.653918 2.894290 2.350590 0.000000 7.318331 2.716459 3.022876 1.355584 0.000000 6.779708 4.779812 4.300105 2.202865 2.193939 0.000000 9.259119 2.443208 3.804410 3.201165 3.680763 4.978572 0.000000 8.120372 1.437377 2.368722 2.515681 3.013543 4.639337 1.550580 0.000000 6.673169 2.419816 1.411710 1.481335 2.491529 3.651309 2.635394 1.538366 0.000000 10.527165 2.921947 4.819634 4.613371 4.880675 6.409448 1.541271 2.480453 3.909714 0.000000 9.681396 2.911487 4.537063 3.124005 3.236573 4.306231 1.539972 2.575856 3.282572 2.504924 0.000000 9.110534 3.787771 4.268911 3.703440 4.579448 5.345639 1.538550 2.523793 3.025433 2.507308 2.518502 0.000000 6.286190 4.214926 3.347140 1.338066 2.151992 1.333270 4.150646 3.738009 2.562483 5.654405 3.839546 4.310825 0.000000 4.515302 4.115669 1.396216 2.881687 3.647684 4.310733 4.987656 3.674371 2.381536 6.124317 5.605564 5.198415 3.387332 0.000000 7.383352 4.010115 4.110991 2.159199 1.328123 1.337286 4.704882 4.258380 3.578412 5.965895 3.950366 5.446133 2.117164 4.409545 0.000000 4.021975 5.140983 2.417950 3.751247 4.774930 5.072303 5.522574 4.382889 3.081388 6.669265 6.292840 5.350410 3.986848 1.391012 5.449909 0.000000 4.022123 4.711672 2.390955 3.336214 3.701163 4.179409 5.944746 4.618225 3.360980 7.096917 6.307659 6.327673 3.642975 1.389699 4.186593 2.425013 0.000000 2.727581 6.434240 3.683912 4.765522 5.723842 5.631740 6.841567 5.738266 4.361703 8.039325 7.507015 6.589848 4.699500 2.402635 6.169654 1.392413 2.797844 0.000000 2.728214 6.097802 3.667983 4.450347 4.866505 4.847653 7.190733 5.922877 4.567371 8.400754 7.523632 7.410786 4.417181 2.404114 5.090915 2.800741 1.393373 2.431292 0.000000 1.764068 6.819159 4.147098 5.037761 5.743279 5.516359 7.557620 6.372294 4.950151 8.794132 8.034427 7.503375 4.870746 2.751240 5.997476 2.400641 2.398802 1.392522 1.391334 0.000000 8.198849 2.076277 2.488385 3.394764 3.991981 5.581885 2.151695 1.094231 2.091206 2.608820 3.491223 2.768828 4.572954 3.775714 5.258970 4.289203 4.878074 5.681362 6.140648 6.455905 0.000000 6.505298 3.379076 2.081278 2.051711 3.316967 3.934700 2.863654 2.192443 1.090253 4.202546 3.618209 2.656054 2.653570 2.623595 4.196971 2.807664 3.781824 4.043867 4.777404 4.861554 2.491673 0.000000 10.496674 3.314898 4.832438 5.103760 5.515266 7.073802 2.188872 2.715442 4.115307 1.094688 3.472470 2.750091 6.182645 6.120240 6.686361 6.529935 7.205149 7.912638 8.481502 8.770639 2.376412 4.307832 0.000000 10.837314 2.597444 4.984687 4.815836 4.790080 6.552871 2.189698 2.735535 4.240636 1.092253 2.762708 3.473318 5.956367 6.352948 5.895001 7.083682 7.176810 8.455625 8.536066 9.082037 2.954413 4.768493 1.772360 0.000000 11.374683 3.912575 5.798129 5.329159 5.598469 6.929346 2.172297 3.446786 4.764272 1.093273 2.729489 2.744425 6.227587 7.055497 6.554079 7.529289 8.037725 8.875700 9.314733 9.666821 3.625277 4.925552 1.769307 1.769182 0.000000 10.640855 3.872883 5.574859 4.143020 4.260605 5.102342 2.160913 3.505835 4.284799 2.677223 1.093287 2.783115 4.699330 6.633214 4.825913 7.230047 7.373004 8.435656 8.563090 9.019512 4.287378 4.473104 3.692752 3.019466 2.441593 0.000000 9.044044 3.383885 4.417990 2.558241 2.806805 3.380230 2.204293 2.931403 3.096812 3.478371 1.092416 2.745602 2.958230 5.269699 3.261781 5.911523 5.886198 7.010432 6.993957 7.473692 3.923428 3.311588 4.345784 3.803247 3.712130 1.756312 0.000000 9.934097 2.556536 4.656232 3.309103 2.972923 4.386083 2.191375 2.798840 3.607448 2.797675 1.092539 3.482470 4.156658 5.786355 3.706146 6.671073 6.314539 7.883900 7.587676 8.268719 3.760023 4.207693 3.807313 2.610059 3.139979 1.764029 1.776146 0.000000 8.954176 4.082000 4.196102 4.216242 5.190653 6.045213 2.191537 2.716577 3.196753 2.802923 3.484636 1.094815 4.889502 5.088532 6.162705 5.057373 6.348623 6.313020 7.393248 7.357677 2.518284 2.701431 2.598268 3.802946 3.164189 3.797586 3.755981 4.343459 0.000000 8.414652 4.148976 4.123540 3.225698 4.273852 4.623016 2.197457 2.871420 2.804592 3.477971 2.744101 1.093677 3.536863 4.815891 4.959097 4.878825 5.889752 6.001776 6.855172 6.883032 3.282891 2.201506 3.789925 4.343165 3.726501 3.109354 2.517221 3.750039 1.774580 0.000000 10.101924 4.594685 5.352202 4.607619 5.384034 6.028111 2.165499 3.470539 4.084240 2.690289 2.785665 1.093091 5.098917 6.279884 6.146355 6.395531 7.388999 7.598976 8.457914 8.530030 3.708074 3.708512 3.009969 3.710765 2.470297 2.603863 3.102685 3.799224 1.767670 1.761159 0.000000 8.377781 0.965648 2.625150 3.426559 3.254098 5.348139 3.226016 1.974648 2.763015 3.520721 3.865895 4.454782 4.760289 3.948798 4.557744 5.012570 4.497858 6.286195 5.883861 6.633138 2.180170 3.740817 3.666432 3.136231 4.575674 4.811743 4.312674 3.501801 4.551185 4.833241 5.317324 0.000000 5.935269 4.922383 3.672978 2.118112 3.183966 2.160075 4.493908 4.172938 2.885542 6.030021 4.368733 4.277670 1.078736 3.487723 3.169651 3.694825 3.923679 4.278256 4.484435 4.624383 4.855855 2.550320 6.454206 6.494860 6.546934 5.125216 3.464812 4.889451 4.749161 3.338544 5.038338 5.436395 0.000000 8.069204 4.573955 4.985533 3.191957 2.114461 2.162258 5.466729 5.066890 4.551687 6.594962 4.553266 6.340053 3.168889 5.296591 1.079092 6.411511 4.893482 7.077147 5.739536 6.766758 6.080885 5.241385 7.381126 6.380720 7.145396 5.344043 3.959841 4.103111 7.099807 5.919140 6.974175 5.086712 4.194426 0.000000 4.881285 5.135174 2.656078 4.005840 5.160116 5.552510 5.142339 4.147824 3.044653 6.204225 6.097962 4.758511 4.328067 2.151304 5.946671 1.083532 3.403621 2.153829 3.884178 3.388215 3.879063 2.510589 5.950085 6.744006 7.012300 6.949718 5.808410 6.601887 4.301808 4.364764 5.766015 5.053039 3.926417 6.960825 0.000000 4.886514 4.335375 2.603873 3.279590 3.230469 4.014936 5.905543 4.566785 3.518361 6.983053 6.112544 6.534169 3.741610 2.144398 3.705437 3.400071 1.083353 3.881052 2.158553 3.388984 4.950990 4.192551 7.188809 6.905812 7.937546 7.198188 5.749924 5.936874 6.666157 6.178778 7.570385 4.099005 4.290879 4.241894 4.288123 0.000000 2.865797 7.287456 4.566399 5.608766 6.663503 6.441485 7.454071 6.457841 5.126711 8.630426 8.191046 7.004635 5.455476 3.388267 7.090293 2.152951 3.880402 1.082594 3.409841 2.154808 6.312251 4.628343 8.430767 9.141157 9.413743 9.055934 7.686052 8.665863 6.633380 6.391948 7.956956 7.158356 4.867990 8.028619 2.487815 4.963629 0.000000 2.869012 6.754367 4.542504 5.126539 5.319696 5.186729 8.011603 6.744130 5.431871 9.217003 8.214312 8.327661 5.016201 3.389337 5.360243 3.883313 2.154243 3.410675 1.082592 2.154717 7.030738 5.730587 9.356488 9.270284 10.133748 9.261280 7.655310 8.181157 8.375986 7.759908 9.362348 6.524178 5.181389 5.837404 4.966751 2.495550 4.301360 0.000000 7.919255 1.973558 3.057738 2.054738 1.026159 3.204069 3.492474 2.723219 2.681327 4.432249 3.159116 4.661587 3.112396 3.958022 2.168857 5.173734 4.060978 6.231238 5.344494 6.283474 3.658846 3.674572 5.057548 4.147781 5.222853 4.192300 3.078974 2.637439 5.217605 4.594988 5.452596 2.476467 4.092577 2.626530 5.496086 3.455194 7.192794 5.791463 0.000000 C14H19ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.682,-.2332,-.4303;-2.5979,-.1923,1.7753;-.0175,-.8677,1.0032;-.8687,.922,-.2607;-1.2469,1.8689,.6326;-.3002,2.8944,-1.0601;-3.5592,-.8081,-.3848;-2.3456,-.9366,.5718;-.9696,-.5295,.0173;-4.7403,-1.5233,.3001;-3.956,.6548,-.6567;-3.2458,-1.5183,-1.7131;-.2793,1.5775,-1.2673;1.3219,-.7209,.6372;-.9098,3.0469,.1204;1.9044,-1.6041,-.2658;2.0549,.3042,1.2229;3.2485,-1.454,-.5969;3.402,.4553,.9005;3.9794,-.4242,-.01;-2.2273,-1.9964,.8168;-.7567,-1.0117,-.937;-4.5085,-2.5763,.489;-4.9926,-1.0519,1.2525;-5.6235,-1.4832,-.343;-4.8905,.6728,-1.2238;-3.2118,1.1882,-1.2526;-4.1223,1.2052,.2723;-2.8966,-2.5429,-1.5486;-2.4888,-.9857,-2.2957;-4.1506,-1.568,-2.3244;-2.152,-.6283,2.5126;.1411,1.0632,-2.1172;-1.1195,3.9795,.6212;1.3187,-2.4047,-.7017;1.5749,.9742,1.926;3.7193,-2.1336,-1.2959;3.9875,1.2475,1.3494;-1.7935,1.5806,1.4519; 0.6430567 0.1624830 0.1479144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089969386 -1319.97089969 1 1.315152728597e+03 -6.589216588266e+03 2.195832685438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 1.97D+02 6.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 2.77D+01 1.35D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.25D-01 4.58D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 8.12D-04 3.04D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.21D-06 2.03D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.91D-09 9.17D-06. 36 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.08D-12 2.70D-07. 4 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 6.70D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.289 11.869 258.399 -22.872 20.721 228.405 314.013 15.146 292.440 -32.318 26.976 268.564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69383.900S 2024-12-24T00:03:18.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20654 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97821 -0.93589 -0.91134 -0.86025 -0.84234 -0.79685 -0.78365 -0.74290 -0.72124 -0.70592 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57782 -0.57253 -0.56075 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49860 -0.49205 -0.47679 -0.46819 -0.45454 -0.44804 -0.44234 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38514 -0.37753 -0.37072 -0.35938 -0.35613 -0.35213 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04556 0.04675 0.05244 0.05739 0.06072 0.06345 0.06498 0.06744 0.07157 0.07551 0.08229 0.08276 0.09020 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11385 0.11772 0.12086 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14341 0.14659 0.14913 0.15025 0.15416 0.16041 0.16182 0.16538 0.17067 0.17288 0.17579 0.17881 0.18223 0.18614 0.18675 0.19038 0.19134 0.19361 0.19707 0.19830 0.19911 0.20758 0.20801 0.21081 0.21418 0.21766 0.21858 0.22012 0.22529 0.22588 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24926 0.25248 0.25359 0.26088 0.26132 0.26592 0.26755 0.27017 0.27826 0.28094 0.28569 0.28609 0.29308 0.29417 0.30140 0.30336 0.30871 0.31254 0.32299 0.32595 0.32653 0.33189 0.33658 0.34086 0.34232 0.34449 0.35304 0.35873 0.36140 0.36593 0.37658 0.38135 0.39069 0.40202 0.40905 0.41223 0.41946 0.42623 0.43663 0.44471 0.44907 0.45451 0.45998 0.46276 0.47190 0.48189 0.49408 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54482 0.54971 0.55441 0.56170 0.56363 0.57718 0.58037 0.58474 0.59272 0.59492 0.59817 0.60213 0.60561 0.61552 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65752 0.66200 0.66757 0.67195 0.67872 0.68549 0.68972 0.69762 0.70124 0.70333 0.70608 0.71254 0.71458 0.71895 0.72279 0.72757 0.73462 0.74181 0.74669 0.75877 0.76594 0.77500 0.78082 0.79144 0.79939 0.81382 0.81799 0.82306 0.83105 0.83718 0.84216 0.84666 0.85181 0.85666 0.85975 0.86397 0.86716 0.88032 0.88737 0.90120 0.90169 0.92080 0.92485 0.93248 0.94174 0.94556 0.95028 0.96066 0.97292 0.98349 0.99479 0.99893 1.00933 1.02369 1.03492 1.03951 1.04696 1.05196 1.06277 1.07005 1.08722 1.09675 1.10835 1.12309 1.13779 1.14250 1.15075 1.16916 1.18656 1.19003 1.19659 1.20725 1.21908 1.22958 1.24450 1.24899 1.27453 1.28486 1.29758 1.30178 1.31133 1.32622 1.34555 1.36083 1.37508 1.38726 1.39912 1.41299 1.43799 1.44159 1.45889 1.47071 1.47745 1.48470 1.49573 1.49836 1.50111 1.51194 1.51799 1.53272 1.53652 1.54141 1.55617 1.56108 1.56461 1.58551 1.58751 1.59796 1.60575 1.61063 1.61426 1.63087 1.63350 1.64645 1.65130 1.65759 1.67379 1.68336 1.68474 1.68886 1.70097 1.70633 1.71097 1.71865 1.73194 1.73525 1.73970 1.74641 1.75535 1.75727 1.76516 1.77787 1.79558 1.81185 1.82757 1.83072 1.83572 1.84047 1.84908 1.85763 1.88825 1.89405 1.89763 1.90401 1.91360 1.92443 1.93260 1.94743 1.95949 1.96967 1.98640 1.99742 2.01052 2.02093 2.03057 2.04563 2.04856 2.05420 2.06106 2.07294 2.07950 2.08891 2.10210 2.11417 2.13199 2.14892 2.17003 2.18536 2.19322 2.20849 2.22492 2.23823 2.24954 2.26688 2.26901 2.27994 2.28595 2.29085 2.30314 2.31692 2.36217 2.38418 2.39155 2.40209 2.41632 2.42751 2.42875 2.43611 2.44107 2.45731 2.47964 2.49189 2.51824 2.52478 2.52916 2.53112 2.53370 2.54048 2.55213 2.57492 2.59535 2.60018 2.60286 2.61843 2.62285 2.62714 2.64664 2.65071 2.66757 2.67338 2.68275 2.69029 2.70634 2.71741 2.72991 2.73754 2.74936 2.75453 2.76802 2.77137 2.77276 2.78258 2.78459 2.81144 2.81378 2.82358 2.83965 2.84776 2.86295 2.86714 2.87720 2.88421 2.90690 2.92280 2.92485 2.94163 2.94819 2.98224 2.98943 3.01413 3.02155 3.03790 3.06876 3.07807 3.08260 3.11165 3.12173 3.14680 3.15991 3.16522 3.18506 3.20103 3.20526 3.25399 3.26458 3.28291 3.28590 3.31711 3.34069 3.35996 3.39179 3.43114 3.48812 3.49664 3.60487 3.61617 3.63433 3.65503 3.69266 3.76342 3.76544 3.77685 3.78283 3.79005 3.79565 3.82259 3.83014 3.84899 3.88070 3.89431 3.90396 3.93743 3.95169 3.97374 4.04282 4.12567 4.13103 4.14213 4.14988 4.22478 4.27721 4.29060 4.33356 4.46230 4.74204 4.81647 4.82216 5.09490 5.18306 5.19072 5.42101 5.42751 5.43742 5.64493 5.78342 9.76878 23.55317 23.74938 23.79157 23.81032 23.88054 23.89120 23.91435 23.94771 23.97676 23.98213 24.00115 24.02951 24.07770 24.16122 25.82961 26.11689 26.60339 35.45472 35.48900 35.65718 49.93905 49.96468 215.76042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336020 -0.351229 0.005844 0.469718 -0.416297 -0.112038 0.582290 0.491891 -1.216627 -0.600597 -0.672733 -0.608795 0.000793 -0.249031 -0.018172 0.118992 -0.289460 -0.608549 -0.577482 0.832145 0.209727 0.251335 0.152856 0.162301 0.160808 0.172155 0.163314 0.176671 0.166521 0.149617 0.171444 0.323962 0.234697 0.225440 0.177010 0.175244 0.189928 0.189173 0.431117 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C 0.336020 -0.027267 0.005844 0.469718 0.014820 -0.112038 0.582290 0.701618 -0.965293 -0.124632 -0.160593 -0.121213 0.235490 -0.249031 0.207267 0.296002 -0.114217 -0.418621 -0.388309 0.832145 1.00000 -2.78803945e+00 7.93580044e-01 4.43996748e-01 2.99289268e+02 1.18687242e+01 2.58398749e+02 -2.28724201e+01 2.07214435e+01 2.28405133e+02 -8.1507 -0.0022 -0.0021 -0.0009 10.5177 17.4524 31.0320 40.4081 45.9779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6007 39.8021 45.2145 63.7768 84.3489 101.5891 123.0148 128.3871 171.5602 196.3029 221.1823 249.6392 272.4131 289.6815 296.3547 312.5561 329.5317 335.2040 344.6216 378.7002 388.4759 406.2378 411.3991 428.5578 444.3736 464.8384 485.3127 545.5798 553.3145 610.5526 641.9584 649.8939 655.6997 688.5024 727.4255 732.5340 775.6941 815.8387 829.7627 847.7016 864.7248 906.1151 911.8646 939.6735 947.3284 951.3741 965.0771 966.8396 977.5836 984.9641 986.1308 1026.0512 1031.0074 1048.3913 1058.0764 1066.3711 1091.5269 1092.1412 1127.6690 1128.9688 1175.0068 1187.7049 1189.9059 1222.9958 1234.0503 1256.3282 1263.7985 1275.0675 1295.7824 1315.1056 1320.3851 1349.8388 1359.9702 1381.8418 1393.9448 1403.4320 1406.3462 1411.6734 1428.4630 1435.3569 1469.5183 1478.8178 1485.3350 1488.3207 1506.5595 1512.5568 1513.6004 1522.7366 1536.5221 1541.1767 1622.9852 1624.1606 3019.3879 3024.5713 3035.5528 3057.2814 3084.1778 3087.4564 3091.3382 3095.3962 3103.7879 3107.1465 3120.5555 3188.8124 3194.9559 3205.8347 3209.4089 3271.8539 3280.3777 3398.1819 3801.9853 5.4483 7.2660 4.1440 5.0313 3.7133 4.1891 4.2677 5.6065 6.1456 5.1209 3.4722 1.0942 2.9240 3.2931 3.6102 2.2952 2.5575 1.5353 1.7900 1.6548 1.8194 2.6268 3.9708 3.0032 4.5023 4.5771 3.2581 3.0010 3.1175 4.6836 7.1341 3.0649 4.8938 4.2120 1.3193 3.0556 3.7501 4.3115 1.2953 2.2887 2.5341 2.9520 1.4854 1.4031 1.7155 1.7023 1.7279 3.3518 1.3195 1.5976 1.8602 3.4117 2.3735 1.9744 2.2405 2.5831 2.2795 2.8884 1.5333 1.3207 1.7861 1.2340 1.3904 3.5006 2.2147 2.3895 3.9269 1.7901 1.9474 6.5559 1.3530 1.2969 2.1967 3.0397 1.4863 1.2270 1.3152 1.2410 2.9363 1.2393 1.9267 1.0482 1.0488 1.0463 1.0593 1.8607 1.1835 1.0625 3.2947 3.0331 6.5011 6.5511 1.0359 1.0365 1.0363 1.0857 1.1023 1.1017 1.1017 1.1011 1.1019 1.1026 1.0869 1.0906 1.0902 1.0956 1.0959 1.1031 1.1049 1.0897 1.0671 0.0026 0.0068 0.0050 0.0121 0.0156 0.0255 0.0381 0.0544 0.1066 0.1163 0.1001 0.0402 0.1278 0.1628 0.1868 0.1321 0.1636 0.1016 0.1252 0.1398 0.1618 0.2554 0.3960 0.3250 0.5238 0.5827 0.4521 0.5263 0.5623 1.0287 1.7322 0.7627 1.2397 1.1764 0.4113 0.9661 1.3294 1.6908 0.5255 0.9690 1.1164 1.4280 0.7277 0.7299 0.9071 0.9078 0.9482 1.8460 0.7430 0.9132 1.0658 2.1162 1.4865 1.2786 1.4778 1.7307 1.6001 2.0299 1.1488 0.9918 1.4529 1.0256 1.1599 3.0849 1.9871 2.2221 3.6954 1.7147 1.9265 6.6804 1.3898 1.3922 2.3937 3.4198 1.7015 1.4239 1.5326 1.4571 3.5301 1.5044 2.4514 1.3507 1.3633 1.3655 1.4166 2.5081 1.5975 1.4516 4.5829 4.2446 10.0894 10.1818 5.5640 5.5866 5.6260 5.9792 6.1779 6.1873 6.2030 6.2159 6.2545 6.2717 6.2360 6.5340 6.5567 6.6340 6.6510 6.9572 7.0055 7.4139 9.0878 0.8961 1.2685 1.0533 0.5749 2.9627 4.0391 6.8541 2.9711 14.5859 28.7003 2.6567 1.2887 6.5749 6.2689 4.3214 6.3753 1.5017 0.7718 1.1226 82.6214 82.1852 20.8209 21.4526 0.0809 6.7464 15.5438 1.0307 20.6383 43.8964 4.9716 0.7686 138.0808 23.6884 26.8657 98.4526 30.7112 35.2097 55.0364 1.3642 65.4199 43.9496 40.8645 23.9423 0.5841 1.5906 3.7263 13.7626 8.2430 11.8724 28.4833 48.4627 105.0197 46.1489 41.0328 41.4470 195.8133 55.7403 59.1049 153.1123 34.9565 56.0791 48.2876 55.0470 217.5478 20.7081 3.1526 53.1604 24.0926 28.3141 3.1012 2.0842 4.5252 22.7745 156.1858 6.8541 8.6771 0.5885 15.3666 3.2312 4.7693 48.2794 3.2908 2.8411 2.0730 15.4308 142.0389 95.3285 21.8062 58.0470 29.7696 2.1761 2.7715 36.1926 42.2965 20.8368 11.8929 24.6839 48.7310 29.9186 72.7447 34.7545 49.8401 1.2544 2.7165 1.3929 0.0616 0.1467 29.9336 26.3380 682.4894 153.9083 -0.00 0.14 0.09 0.06 0.00 0.01 -0.01 -0.12 -0.08 0.03 -0.08 -0.05 0.11 -0.06 -0.04 0.08 -0.11 -0.08 -0.06 0.05 0.05 -0.03 -0.01 -0.00 -0.03 -0.08 -0.05 -0.08 0.14 0.12 0.02 0.07 0.05 -0.17 0.01 0.05 0.02 -0.11 -0.08 -0.02 -0.06 -0.06 0.14 -0.08 -0.05 0.02 0.05 -0.14 -0.05 -0.10 0.06 0.02 0.11 -0.09 -0.05 -0.04 0.10 -0.01 0.06 0.03 -0.07 -0.02 -0.00 -0.08 -0.08 -0.06 -0.13 0.13 0.13 -0.01 0.17 0.12 -0.10 0.17 0.15 -0.01 0.12 0.10 0.02 0.01 0.01 0.10 0.10 0.05 -0.23 -0.01 0.05 -0.15 -0.05 0.01 -0.20 0.07 0.09 0.08 -0.01 -0.01 -0.04 -0.12 -0.10 0.19 -0.07 -0.05 0.05 0.08 -0.23 -0.08 -0.18 0.11 0.06 0.19 -0.15 -0.07 -0.06 0.19 0.12 -0.04 -0.02 -0.13 0.17 -0.16 -0.07 0.03 -0.02 -0.03 -0.09 0.09 0.07 -0.06 0.06 0.10 -0.03 0.05 0.16 -0.08 0.05 0.02 0.04 -0.06 -0.03 0.00 0.01 0.01 -0.05 0.06 -0.04 0.08 -0.11 0.09 0.05 -0.09 0.07 0.02 -0.04 0.11 -0.09 0.06 -0.03 -0.09 0.11 0.15 -0.05 0.04 0.01 -0.15 0.19 -0.07 0.01 -0.01 -0.02 -0.09 0.13 -0.10 0.08 -0.08 -0.07 0.03 -0.02 -0.08 0.00 0.03 0.03 -0.06 0.07 -0.08 0.07 -0.09 -0.07 0.10 -0.13 -0.00 0.11 -0.16 0.12 0.08 -0.14 0.14 0.02 -0.05 0.05 0.06 -0.10 0.02 0.00 -0.01 0.12 -0.02 -0.00 0.10 0.04 -0.08 -0.14 0.01 0.02 0.10 -0.11 0.07 0.18 -0.04 0.03 0.04 -0.23 0.29 -0.10 0.05 -0.06 0.01 -0.13 0.18 -0.14 0.17 -0.19 0.07 -0.00 0.04 -0.04 -0.01 -0.06 -0.07 0.10 -0.01 -0.01 0.04 0.06 0.00 0.01 0.02 -0.04 0.03 -0.03 0.14 -0.02 0.04 0.01 -0.05 -0.01 -0.02 0.03 0.04 -0.01 0.02 0.05 0.00 -0.04 -0.02 -0.00 -0.08 -0.11 0.08 -0.13 0.04 0.11 -0.02 0.06 -0.01 0.03 0.04 0.04 0.01 -0.01 -0.08 0.13 -0.11 0.05 -0.08 0.15 -0.09 0.12 -0.14 0.04 -0.09 0.12 -0.03 0.01 -0.02 -0.01 0.05 0.11 -0.00 -0.01 0.07 0.02 -0.02 0.05 -0.03 0.01 -0.05 0.02 -0.09 -0.05 0.03 -0.13 -0.16 0.02 -0.09 -0.10 -0.06 -0.03 -0.15 0.11 -0.10 0.11 0.08 -0.14 0.03 0.10 -0.19 0.02 -0.14 0.12 0.04 0.17 -0.05 0.10 0.03 0.03 -0.04 -0.12 0.21 -0.20 0.10 -0.15 0.26 -0.15 0.20 -0.25 0.09 -0.18 0.21 -0.10 0.05 -0.06 0.03 -0.01 0.06 -0.00 0.04 -0.04 -0.02 -0.01 -0.11 -0.03 0.05 -0.02 -0.07 0.02 -0.01 0.22 0.06 0.18 -0.06 -0.06 0.02 -0.02 0.01 -0.03 -0.04 0.03 -0.08 -0.03 -0.01 0.12 -0.07 -0.09 -0.08 -0.11 -0.17 0.06 0.14 0.07 0.09 -0.02 0.01 -0.10 0.08 0.03 0.11 0.03 -0.04 -0.02 -0.06 0.07 -0.15 0.04 -0.05 0.03 -0.05 0.07 -0.12 0.00 0.01 -0.02 0.02 0.03 0.01 -0.07 0.06 -0.10 -0.01 0.01 0.21 0.00 0.07 0.09 -0.05 -0.07 0.15 -0.07 -0.12 -0.08 -0.07 -0.12 -0.12 -0.06 -0.02 -0.12 -0.10 -0.16 0.13 -0.14 -0.22 -0.01 -0.14 -0.23 0.11 0.01 0.06 -0.03 0.22 0.10 0.11 0.09 0.01 0.15 0.06 -0.08 0.02 -0.10 0.11 -0.22 0.08 -0.09 0.10 -0.08 0.12 -0.15 -0.15 -0.02 -0.07 -0.02 -0.01 -0.00 0.02 -0.06 0.01 -0.02 0.07 0.02 -0.04 -0.02 -0.07 -0.05 0.01 -0.10 0.20 -0.05 -0.00 -0.03 -0.01 0.03 -0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.04 -0.17 -0.02 -0.13 -0.00 0.20 -0.01 0.17 -0.06 0.12 -0.06 -0.00 -0.02 0.05 0.02 0.09 -0.01 -0.06 -0.03 0.03 0.03 -0.01 0.04 0.01 -0.03 0.02 0.02 -0.01 0.03 0.01 -0.02 0.01 0.01 0.01 -0.03 -0.04 0.02 -0.04 0.01 0.10 -0.18 -0.18 0.05 -0.31 0.05 0.01 -0.13 0.02 -0.16 0.00 0.25 -0.19 0.09 0.20 -0.10 -0.10 0.26 0.05 0.17 -0.19 -0.05 0.29 -0.01 -0.02 0.19 -0.05 0.14 -0.01 -0.03 0.18 -0.08 0.04 0.10 0.00 -0.08 -0.04 0.03 0.04 0.00 0.06 0.01 -0.04 0.00 0.03 0.00 0.03 -0.00 -0.11 0.05 -0.12 0.00 -0.06 0.05 -0.06 0.00 0.00 -0.02 0.06 0.02 -0.05 -0.00 -0.00 0.22 0.00 0.11 0.01 -0.03 -0.03 0.00 -0.05 -0.01 -0.03 -0.02 0.03 -0.04 0.00 0.03 -0.01 -0.08 -0.06 -0.00 -0.05 -0.00 0.06 -0.04 -0.01 -0.17 -0.03 -0.08 -0.03 0.08 -0.03 0.26 -0.01 0.10 -0.05 0.07 -0.03 -0.03 0.09 -0.06 -0.04 0.06 -0.03 -0.02 0.07 -0.06 -0.03 0.04 -0.03 -0.01 -0.01 0.05 -0.04 -0.01 0.03 0.01 -0.08 -0.08 -0.04 -0.11 -0.05 0.01 -0.08 -0.08 0.01 -0.04 -0.02 0.01 -0.04 0.03 -0.02 -0.06 0.00 0.10 -0.02 -0.00 0.04 -0.00 0.00 0.07 -0.08 -0.02 -0.18 -0.04 0.04 -0.39 -0.04 -0.19 0.46 -0.01 0.18 -0.05 0.07 -0.02 -0.02 0.10 -0.07 -0.05 0.04 -0.02 -0.02 0.07 -0.07 0.33 0.05 0.19 0.02 0.04 0.06 -0.06 0.24 -0.00 0.01 -0.15 -0.05 0.05 0.01 0.07 0.01 0.04 0.03 -0.04 -0.01 -0.04 0.00 0.01 0.03 -0.03 0.10 0.09 -0.02 0.01 0.04 0.04 -0.13 -0.04 -0.10 -0.01 0.06 0.13 0.08 0.02 0.01 -0.02 0.03 0.00 -0.11 -0.08 -0.04 0.03 -0.04 0.04 -0.08 -0.08 -0.04 -0.08 -0.08 0.05 -0.04 -0.05 -0.05 -0.03 -0.05 0.00 -0.02 -0.03 -0.05 0.13 0.21 -0.12 0.04 0.01 0.10 -0.14 -0.17 0.03 -0.25 0.02 0.03 -0.10 -0.02 -0.05 -0.06 -0.02 -0.09 0.06 0.14 -0.21 -0.06 0.06 0.34 0.15 0.01 0.00 0.24 0.01 0.13 -0.11 0.04 -0.27 0.22 0.11 0.01 -0.04 0.05 -0.07 0.05 -0.09 0.07 -0.10 -0.10 -0.08 -0.10 -0.08 0.09 -0.02 -0.05 -0.08 -0.01 -0.04 -0.01 0.05 0.02 -0.07 0.07 -0.07 0.07 0.04 -0.07 -0.04 0.03 -0.07 0.03 0.10 -0.06 0.13 0.07 0.01 -0.03 0.13 -0.04 -0.02 -0.06 -0.00 0.04 0.04 -0.08 0.01 0.08 -0.11 0.08 -0.13 0.09 -0.10 -0.08 0.01 -0.06 -0.06 -0.01 -0.07 0.14 -0.10 -0.01 -0.06 0.04 0.10 0.09 0.03 0.00 -0.09 0.08 0.00 -0.12 0.12 0.01 -0.11 0.11 0.01 -0.14 0.16 -0.00 -0.09 0.11 0.11 0.05 -0.07 0.02 0.11 -0.12 0.16 -0.12 0.07 0.13 -0.15 0.11 0.02 -0.18 0.16 -0.12 -0.11 0.05 -0.13 -0.05 -0.01 -0.07 -0.08 0.02 0.00 -0.04 -0.01 -0.12 -0.03 -0.06 -0.09 -0.12 0.04 0.10 0.04 -0.09 -0.18 0.17 -0.17 0.18 0.07 0.10 -0.01 -0.07 0.05 -0.01 -0.13 0.13 0.02 -0.09 0.10 0.02 -0.16 0.19 0.20 0.06 0.05 0.14 0.04 -0.09 -0.16 0.14 -0.05 0.04 0.08 -0.01 -0.13 -0.07 -0.06 -0.05 -0.10 0.00 0.00 -0.06 0.07 -0.10 0.02 -0.02 -0.10 0.02 0.03 -0.05 -0.04 0.01 -0.12 0.02 -0.04 -0.13 0.01 -0.01 -0.11 0.04 -0.03 -0.09 -0.05 -0.02 0.07 0.06 -0.01 0.03 -0.10 0.08 0.11 0.02 0.05 0.13 0.00 0.03 0.14 -0.04 0.10 0.16 -0.05 0.08 0.16 -0.04 0.07 -0.15 0.04 0.13 -0.09 -0.11 0.04 -0.15 0.01 -0.07 -0.13 0.00 -0.04 -0.11 0.05 -0.06 -0.12 -0.01 -0.02 -0.13 0.03 -0.01 -0.15 0.01 -0.02 -0.15 0.02 -0.05 -0.09 0.03 -0.01 -0.11 0.09 -0.04 -0.41 0.09 0.07 -0.13 -0.03 -0.06 0.10 -0.12 0.15 0.12 0.02 0.04 0.16 0.02 0.04 0.12 -0.07 0.11 0.16 -0.07 0.10 -0.08 -0.15 -0.02 -0.06 -0.06 0.00 0.14 0.22 -0.09 -0.01 0.01 0.02 0.06 -0.10 -0.13 0.02 -0.24 -0.02 -0.06 0.01 0.10 0.04 0.03 -0.00 0.05 0.05 -0.03 0.06 -0.08 -0.08 0.09 -0.00 0.06 -0.01 0.02 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.07 -0.01 0.03 0.05 -0.06 -0.16 0.13 -0.04 0.04 0.04 -0.03 0.06 0.03 -0.06 0.05 0.00 -0.04 0.07 -0.00 -0.06 0.05 -0.00 -0.02 0.08 0.11 0.08 -0.17 -0.03 0.09 -0.03 -0.07 0.23 -0.09 0.14 0.01 0.09 0.17 0.00 -0.02 -0.02 -0.01 0.03 -0.00 -0.04 0.02 -0.02 0.13 0.07 -0.01 -0.04 0.10 -0.04 0.01 -0.05 0.04 0.02 0.21 -0.03 0.04 0.17 -0.13 -0.12 -0.24 0.24 -0.05 0.04 0.06 -0.03 0.06 0.03 -0.07 0.06 -0.01 -0.03 0.07 -0.02 -0.03 -0.45 -0.10 -0.03 0.05 0.00 0.08 -0.04 0.11 -0.02 0.08 -0.07 -0.14 -0.01 -0.09 -0.09 -0.03 -0.05 0.05 -0.01 0.04 0.04 0.03 0.05 -0.00 -0.00 0.07 -0.06 -0.00 -0.03 -0.03 0.07 -0.05 0.06 0.03 -0.01 0.20 0.00 0.09 -0.07 0.00 -0.04 -0.02 0.02 -0.08 0.03 -0.03 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 -0.07 0.03 0.00 -0.07 0.03 0.00 -0.08 0.04 -0.01 -0.01 0.04 -0.09 -0.03 -0.02 -0.09 0.05 -0.07 -0.05 0.05 -0.05 0.01 0.14 -0.10 0.10 0.01 -0.09 0.09 0.03 0.04 -0.03 0.04 -0.03 0.54 0.13 0.17 0.01 0.19 0.01 0.20 -0.35 0.13 0.26 0.01 0.03 -0.10 0.02 -0.07 0.10 -0.04 0.09 -0.02 -0.01 -0.05 -0.03 -0.01 -0.05 0.02 -0.09 0.05 0.01 -0.09 0.05 -0.10 -0.04 -0.06 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.00 0.01 0.03 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.01 0.20 0.13 0.48 -0.33 0.32 -0.25 0.16 -0.46 -0.23 -0.11 -0.02 0.15 -0.11 -0.02 -0.11 0.10 0.03 0.02 -0.09 -0.02 -0.01 0.12 -0.04 0.07 0.07 0.15 -0.07 0.00 0.01 0.01 -0.00 0.02 -0.02 0.00 -0.02 0.03 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.04 -0.01 -0.01 0.09 0.07 -0.03 0.06 -0.03 0.01 0.12 0.07 -0.06 0.00 -0.03 -0.04 -0.00 -0.02 0.01 0.00 0.02 0.05 -0.03 -0.00 0.03 -0.02 0.02 0.01 0.00 0.04 0.06 -0.02 0.01 0.13 -0.00 0.04 -0.05 -0.01 -0.04 -0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.06 -0.05 -0.02 0.04 -0.03 -0.05 -0.05 -0.10 -0.07 0.02 -0.09 -0.08 -0.02 -0.10 -0.08 0.04 -0.00 0.08 0.06 -0.04 0.07 -0.01 -0.07 -0.19 0.21 -0.16 0.12 -0.01 0.16 0.12 0.07 0.07 0.14 0.10 -0.06 -0.04 0.25 0.01 0.05 -0.43 -0.15 -0.10 0.19 -0.22 0.07 -0.01 0.37 -0.12 -0.16 0.06 0.04 -0.03 0.01 -0.02 0.02 -0.01 0.03 -0.10 -0.03 0.00 0.07 -0.01 -0.05 -0.09 -0.12 -0.07 0.06 -0.10 -0.10 -0.05 -0.02 -0.03 -0.05 -0.05 -0.06 0.02 0.10 -0.03 0.01 -0.06 -0.10 -0.05 0.01 0.02 -0.04 0.03 0.01 0.01 -0.01 0.01 0.05 -0.06 0.02 0.02 -0.03 0.04 -0.03 -0.01 -0.03 -0.01 -0.04 -0.07 0.19 -0.00 0.13 -0.01 -0.04 -0.00 -0.02 -0.01 0.03 -0.01 0.05 -0.09 -0.01 0.02 -0.01 0.03 0.05 -0.05 -0.06 0.04 -0.02 0.05 0.03 0.09 -0.03 0.04 0.11 0.01 0.02 0.14 0.04 -0.01 0.14 -0.07 0.04 -0.06 -0.03 -0.04 -0.04 -0.10 -0.03 -0.10 0.05 -0.05 -0.15 0.10 0.15 0.28 0.17 -0.08 0.03 0.40 -0.02 0.17 -0.32 -0.15 -0.04 0.18 -0.22 0.07 0.03 0.26 -0.08 -0.08 0.12 0.04 -0.01 -0.03 0.04 -0.01 0.03 -0.03 0.05 0.06 -0.09 -0.13 0.03 -0.04 0.11 0.04 0.12 -0.05 0.03 0.15 -0.07 0.04 -0.01 -0.01 -0.01 -0.01 0.07 0.02 -0.04 0.01 -0.03 -0.01 -0.16 -0.01 0.10 -0.09 0.06 0.06 0.02 -0.12 0.01 0.06 0.05 -0.05 0.04 0.00 -0.04 -0.02 -0.00 0.02 0.19 0.02 0.13 -0.03 0.01 -0.15 -0.00 0.09 -0.09 -0.12 -0.12 0.07 -0.00 0.01 -0.02 0.04 0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.02 -0.01 0.01 0.03 0.00 0.01 0.03 -0.02 -0.00 -0.04 -0.01 0.07 -0.01 0.30 0.06 0.18 0.32 0.08 0.14 0.08 -0.09 0.28 -0.10 -0.11 -0.05 -0.13 -0.01 -0.29 0.03 0.12 -0.20 0.00 0.08 -0.17 -0.02 0.12 -0.09 -0.03 0.13 -0.05 0.08 0.02 -0.05 -0.17 -0.21 0.10 0.14 0.05 -0.05 0.02 0.01 -0.02 -0.03 -0.00 -0.01 0.03 0.01 0.03 -0.01 0.01 0.04 -0.10 0.14 0.08 0.03 -0.00 0.01 0.19 0.06 0.02 -0.01 -0.02 0.02 -0.05 0.01 0.02 -0.02 0.04 0.02 0.00 -0.01 0.01 -0.03 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.09 -0.03 -0.12 -0.08 -0.02 -0.03 -0.02 -0.03 0.02 -0.05 -0.01 0.01 0.00 -0.04 0.05 0.02 0.02 0.01 0.01 -0.02 0.04 0.01 -0.03 0.03 -0.01 0.02 -0.03 -0.00 0.01 -0.03 -0.00 0.03 -0.05 -0.04 0.01 0.03 0.04 0.01 0.00 -0.15 -0.05 -0.20 -0.15 -0.11 -0.09 -0.04 0.07 -0.18 -0.05 -0.08 -0.08 -0.07 0.01 0.00 -0.15 -0.02 -0.05 -0.33 -0.13 0.03 0.20 -0.22 0.12 0.05 0.25 -0.11 0.55 0.22 -0.10 -0.07 -0.03 0.01 0.06 0.03 0.01 0.02 -0.04 0.05 0.03 -0.04 0.05 -0.02 0.03 -0.04 -0.01 0.02 -0.03 -0.05 0.05 0.00 0.05 -0.03 0.00 -0.04 0.02 -0.06 -0.03 -0.03 0.01 -0.09 0.02 -0.04 -0.06 0.04 -0.03 0.03 0.02 0.01 0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 -0.00 -0.02 -0.00 0.02 0.00 0.07 0.02 0.08 0.02 -0.03 -0.00 -0.06 0.03 -0.03 0.01 -0.09 0.09 0.03 0.03 0.01 0.04 -0.07 0.09 0.01 -0.08 0.08 -0.00 0.06 -0.04 -0.02 0.04 -0.04 -0.02 0.11 -0.10 0.00 -0.02 0.01 0.01 0.02 -0.02 -0.04 0.02 0.01 0.02 0.04 -0.00 -0.01 0.05 0.01 -0.14 0.12 0.43 -0.09 -0.08 -0.21 0.46 0.06 0.12 0.28 0.06 0.04 -0.15 0.10 -0.10 -0.03 -0.30 0.09 -0.05 0.06 -0.03 -0.09 0.03 -0.04 0.09 0.03 0.04 0.08 -0.12 0.12 0.02 -0.12 0.13 -0.01 0.09 -0.07 -0.05 0.06 -0.04 -0.07 0.05 -0.04 0.00 0.01 0.01 0.03 0.04 -0.09 -0.00 0.02 0.01 -0.03 0.00 0.04 -0.01 0.02 0.03 -0.00 -0.02 -0.00 0.00 -0.05 -0.01 0.02 -0.04 -0.04 0.01 -0.01 -0.02 -0.03 0.02 0.01 0.06 -0.02 0.08 -0.05 -0.00 -0.04 -0.02 -0.03 0.03 0.00 0.02 0.02 -0.00 0.01 -0.01 -0.02 0.01 0.02 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.02 -0.02 -0.00 -0.02 -0.02 0.03 -0.03 0.02 0.04 0.03 -0.03 -0.01 0.06 0.24 -0.15 0.19 -0.11 0.04 -0.13 -0.09 0.28 0.04 -0.27 0.26 0.10 0.44 -0.29 -0.18 0.11 0.18 0.07 -0.09 -0.21 0.15 -0.12 -0.11 -0.18 0.08 0.11 0.15 -0.08 -0.02 -0.05 0.04 0.00 0.02 -0.03 -0.03 0.01 0.03 0.04 0.02 0.01 -0.04 -0.03 -0.02 0.03 -0.02 -0.03 -0.06 0.04 0.00 -0.01 0.03 0.01 0.07 0.03 -0.04 0.00 0.02 0.02 0.04 -0.01 0.07 0.04 0.00 0.05 -0.02 -0.04 -0.01 -0.03 -0.00 -0.03 -0.00 -0.00 -0.04 0.01 -0.01 -0.00 -0.05 0.00 -0.05 -0.03 0.01 0.02 -0.02 -0.04 -0.01 0.03 -0.04 0.05 -0.01 0.06 -0.01 -0.02 -0.01 -0.01 -0.04 0.05 -0.02 0.02 0.05 -0.03 -0.02 -0.05 0.01 0.03 -0.04 -0.01 0.01 -0.08 0.02 -0.02 -0.00 -0.03 0.03 0.02 -0.01 -0.08 -0.01 -0.07 -0.06 -0.02 -0.04 -0.03 0.04 -0.07 -0.27 0.06 0.42 -0.22 -0.10 -0.33 0.40 0.09 0.05 0.24 0.06 0.05 -0.19 0.08 -0.11 -0.06 -0.32 0.09 0.09 0.02 -0.06 0.05 -0.07 0.08 -0.06 0.01 -0.06 -0.08 0.08 -0.02 0.05 0.09 -0.05 -0.06 -0.07 0.01 0.06 -0.05 -0.02 0.03 0.01 0.05 0.04 0.01 -0.01 -0.07 -0.01 0.05 -0.04 -0.01 0.00 0.02 -0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.01 0.03 -0.03 0.02 0.03 -0.04 0.01 0.00 0.03 -0.09 0.00 0.10 0.02 -0.07 -0.07 0.04 -0.00 0.01 0.01 -0.01 -0.03 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.02 0.03 -0.07 -0.02 0.01 0.16 -0.07 -0.02 -0.05 -0.15 0.01 0.04 -0.20 -0.02 0.10 0.07 -0.07 0.16 -0.12 -0.13 0.16 0.14 -0.13 0.03 0.06 -0.06 -0.17 0.11 -0.06 -0.13 -0.02 0.09 0.65 0.43 -0.12 0.02 0.02 -0.01 -0.03 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.07 -0.02 -0.05 0.01 0.00 -0.01 -0.11 -0.03 -0.09 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.01 -0.01 0.00 0.02 0.01 -0.03 -0.00 -0.01 -0.05 0.01 0.00 -0.01 0.02 0.08 0.05 -0.07 0.01 0.08 0.11 -0.04 0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 0.02 -0.00 -0.01 -0.06 0.05 0.00 -0.00 -0.06 0.05 0.02 0.16 0.09 0.07 -0.03 0.17 0.13 -0.09 -0.00 0.12 -0.13 0.13 0.11 -0.08 -0.10 0.14 -0.05 -0.08 0.13 0.28 -0.17 0.12 0.21 0.05 -0.13 0.53 0.42 -0.20 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.04 -0.02 0.02 -0.03 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.08 0.02 -0.04 0.09 0.02 -0.02 0.04 -0.01 -0.00 -0.08 -0.02 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.00 0.01 0.11 -0.04 -0.02 0.06 -0.06 -0.04 0.02 -0.03 0.12 -0.05 -0.05 0.01 0.14 0.05 -0.01 -0.11 0.07 -0.00 -0.03 0.01 -0.08 0.01 0.03 -0.01 -0.02 -0.00 -0.06 0.03 0.02 -0.04 -0.00 0.01 -0.04 -0.00 0.02 -0.03 -0.02 -0.02 0.02 -0.02 -0.01 -0.05 0.04 -0.12 -0.03 0.02 -0.03 0.33 -0.01 -0.09 0.03 -0.14 -0.03 0.11 -0.22 -0.05 0.07 0.21 -0.06 0.07 0.23 0.22 -0.11 0.01 0.11 -0.13 -0.11 0.34 0.06 -0.34 -0.04 -0.01 -0.18 0.07 -0.26 -0.28 0.02 -0.00 -0.05 0.02 -0.00 -0.01 -0.01 -0.06 0.04 0.01 0.00 0.03 0.01 -0.09 -0.03 0.02 -0.04 -0.01 -0.02 0.03 -0.02 0.04 0.16 0.03 -0.04 0.08 0.02 -0.02 -0.13 -0.05 0.03 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.03 -0.01 -0.03 -0.11 0.03 -0.03 -0.05 0.00 -0.06 -0.02 -0.02 -0.08 0.03 0.11 0.05 -0.12 -0.02 0.11 0.10 -0.05 0.03 0.03 -0.00 -0.13 0.00 0.04 -0.01 0.02 -0.01 -0.11 0.07 -0.00 -0.09 -0.00 -0.01 -0.06 -0.01 0.05 -0.06 -0.03 -0.02 0.04 -0.05 0.03 0.01 -0.03 0.05 0.00 -0.01 -0.01 -0.21 0.01 0.18 0.06 0.14 0.09 -0.13 0.11 0.18 0.03 -0.08 0.01 0.07 -0.21 -0.08 0.12 -0.04 -0.05 0.07 0.05 -0.26 0.20 0.23 0.17 0.21 0.29 -0.21 -0.24 -0.19 0.05 0.05 0.05 -0.00 -0.03 0.01 -0.00 -0.10 0.10 -0.08 -0.04 0.05 -0.02 -0.14 -0.05 0.05 -0.11 0.02 -0.04 0.07 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.04 -0.11 0.18 -0.05 0.14 -0.15 -0.06 0.12 -0.15 0.06 -0.13 0.15 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.05 0.00 0.04 0.04 0.04 -0.03 -0.03 -0.02 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.08 -0.25 0.38 -0.09 0.29 -0.32 -0.14 0.25 -0.33 0.13 -0.29 0.33 0.00 0.00 0.00 0.04 -0.02 -0.04 0.04 0.01 -0.00 -0.01 0.20 0.21 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.04 0.03 -0.00 -0.01 0.04 -0.00 0.10 0.02 0.03 -0.04 -0.03 -0.00 0.02 -0.07 -0.04 -0.05 0.01 0.01 -0.00 -0.04 -0.18 -0.05 -0.00 -0.00 0.01 0.00 -0.11 -0.12 -0.12 -0.08 -0.17 0.04 0.10 0.01 -0.08 0.02 0.08 0.04 0.03 0.16 0.00 -0.01 0.00 0.15 -0.08 0.16 -0.01 0.03 -0.01 0.00 0.05 -0.06 0.03 0.03 -0.06 -0.04 -0.02 0.04 -0.06 0.07 0.04 -0.04 -0.07 0.06 0.07 0.01 -0.03 -0.18 0.01 -0.15 -0.15 -0.18 0.08 0.05 0.01 -0.01 0.02 0.02 -0.00 -0.01 -0.01 0.01 0.14 -0.11 -0.30 -0.32 -0.06 -0.33 0.12 0.25 -0.09 -0.24 0.11 0.12 0.02 -0.02 -0.00 -0.00 -0.02 0.01 0.02 -0.01 -0.06 -0.03 0.26 -0.08 0.02 -0.01 0.06 0.09 -0.04 0.10 -0.04 -0.09 -0.01 -0.09 -0.01 0.03 -0.04 0.02 -0.06 -0.06 0.08 -0.09 -0.07 -0.07 0.07 0.05 0.02 -0.02 0.08 0.04 0.06 0.07 -0.09 0.08 -0.03 0.01 -0.12 -0.06 -0.05 -0.03 0.03 -0.11 0.03 0.01 -0.11 0.04 0.03 0.01 0.03 -0.01 0.02 0.03 -0.05 0.15 -0.12 0.02 0.02 -0.09 -0.02 0.07 -0.08 -0.00 -0.06 0.05 -0.04 -0.09 0.09 -0.10 -0.10 0.11 0.07 0.14 -0.05 0.14 -0.12 -0.02 0.11 0.09 -0.05 0.02 0.02 0.07 0.20 0.05 0.22 0.21 0.11 -0.14 -0.07 -0.09 -0.06 0.14 -0.15 0.15 -0.15 -0.02 -0.11 0.12 -0.23 0.12 -0.01 -0.26 0.16 0.13 -0.06 0.16 -0.02 -0.06 0.17 0.05 -0.04 0.08 0.04 0.00 -0.00 -0.02 0.03 0.16 -0.03 0.03 -0.08 0.02 -0.00 0.00 0.05 -0.03 0.02 -0.01 -0.02 -0.00 0.13 -0.05 -0.07 0.02 0.05 0.09 -0.06 0.05 -0.01 0.09 0.12 -0.06 -0.05 -0.10 0.05 -0.04 -0.07 -0.16 0.04 -0.02 0.01 -0.05 0.06 -0.06 -0.02 -0.03 -0.01 -0.02 -0.02 0.05 -0.02 -0.02 0.04 -0.03 -0.01 0.03 -0.02 -0.02 0.02 -0.04 0.06 -0.08 0.07 0.07 0.12 -0.19 0.02 -0.03 -0.08 0.10 0.02 0.17 0.24 -0.10 0.09 0.22 -0.05 -0.10 -0.18 0.15 -0.19 0.11 0.06 -0.07 -0.24 0.14 -0.06 -0.09 -0.24 -0.14 -0.09 -0.30 -0.18 -0.02 0.04 0.14 0.06 0.09 0.07 -0.03 0.03 -0.07 -0.03 -0.03 -0.01 -0.09 0.16 0.02 -0.10 0.14 -0.01 -0.10 0.12 0.00 -0.10 0.12 0.03 -0.05 0.01 0.05 0.00 -0.01 -0.05 -0.03 -0.12 0.02 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.13 0.03 0.14 0.12 -0.08 0.01 0.07 -0.02 -0.02 0.04 0.04 -0.08 -0.03 -0.05 -0.03 -0.06 0.09 0.18 -0.01 -0.00 0.01 -0.04 0.04 -0.05 0.01 0.00 -0.00 -0.06 -0.01 -0.00 -0.06 0.00 0.01 -0.05 -0.02 0.03 -0.05 -0.02 0.04 -0.05 0.04 -0.04 0.14 -0.08 0.01 0.10 0.01 -0.03 -0.07 -0.00 -0.18 -0.18 -0.07 -0.08 0.20 0.16 -0.29 -0.04 -0.37 -0.03 -0.16 -0.03 -0.17 -0.14 0.13 -0.15 -0.07 0.07 0.10 -0.14 0.07 0.06 -0.16 0.13 0.32 -0.15 0.11 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.05 -0.07 0.10 -0.06 -0.08 0.08 -0.02 -0.11 0.13 -0.03 -0.09 0.13 -0.04 0.03 -0.01 -0.01 0.00 -0.00 -0.04 -0.00 0.02 -0.03 0.07 -0.12 -0.02 0.01 0.01 0.02 -0.03 0.05 -0.01 -0.07 -0.00 0.05 -0.01 0.05 0.05 0.06 -0.00 -0.01 0.13 -0.12 0.00 0.02 -0.03 0.01 -0.06 0.01 -0.01 0.03 0.04 0.01 -0.06 0.02 0.05 -0.12 0.16 -0.02 -0.04 -0.01 0.01 -0.01 0.04 0.02 -0.01 0.03 -0.02 0.05 -0.06 -0.01 0.05 -0.07 0.05 -0.11 0.13 0.17 0.07 -0.02 -0.09 0.14 -0.15 -0.09 -0.00 -0.05 -0.05 0.00 -0.03 0.06 0.11 -0.11 -0.00 -0.14 0.01 -0.03 -0.05 -0.04 -0.01 -0.01 -0.03 -0.05 0.00 -0.03 -0.03 0.02 0.01 -0.04 0.11 0.09 -0.07 -0.03 0.03 0.03 -0.11 0.06 -0.04 -0.03 -0.05 -0.08 0.19 -0.21 -0.05 0.20 -0.21 -0.13 0.28 -0.36 -0.10 0.28 -0.36 -0.02 -0.05 0.03 -0.02 -0.00 0.00 0.03 0.00 -0.03 -0.04 0.03 -0.02 -0.21 -0.01 -0.11 0.26 0.03 0.11 0.03 0.08 0.00 0.03 0.03 -0.00 -0.07 -0.18 0.09 -0.09 -0.21 0.01 0.08 0.03 -0.02 -0.03 0.05 -0.02 0.00 0.00 0.01 0.08 0.05 0.06 -0.00 -0.01 0.03 -0.11 0.08 -0.08 0.04 0.01 0.03 0.03 -0.01 0.02 0.03 0.02 -0.02 0.01 0.01 -0.03 0.04 -0.03 0.02 -0.22 -0.18 0.16 -0.09 -0.20 -0.00 0.15 0.04 -0.01 0.09 0.02 -0.01 0.05 -0.04 0.02 -0.04 -0.08 -0.01 -0.09 0.11 -0.04 -0.08 0.06 -0.04 -0.03 -0.01 0.05 0.00 -0.05 -0.04 -0.02 0.00 0.04 -0.08 0.06 0.06 0.33 0.09 0.16 -0.41 0.08 -0.21 0.04 0.04 -0.04 0.04 0.05 -0.03 -0.01 0.08 -0.10 -0.01 0.07 -0.11 -0.09 0.14 -0.09 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.02 -0.09 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.02 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.02 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.09 -0.05 0.00 0.01 -0.00 -0.28 -0.16 -0.05 0.29 -0.12 -0.19 -0.26 0.13 0.21 0.32 0.19 0.05 0.03 0.09 0.06 -0.02 -0.01 0.01 -0.07 0.01 -0.06 0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.04 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.03 0.03 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.19 -0.19 -0.11 0.23 -0.16 -0.19 -0.19 0.17 0.23 0.25 0.21 0.11 0.03 0.01 0.01 0.04 0.01 -0.01 -0.01 -0.00 0.03 0.09 -0.01 -0.02 0.01 0.01 0.00 0.09 -0.01 0.07 0.20 -0.02 0.10 -0.03 -0.00 -0.02 0.04 0.03 -0.01 0.07 0.03 0.02 -0.05 -0.03 0.02 -0.01 0.03 -0.01 0.00 -0.02 -0.03 -0.14 0.00 -0.08 0.05 0.00 -0.01 -0.13 0.00 -0.08 -0.06 -0.04 -0.02 -0.03 0.03 0.03 -0.07 -0.03 -0.00 -0.04 0.03 0.04 -0.07 -0.01 0.02 0.04 0.03 -0.02 0.05 0.04 0.01 -0.04 -0.02 0.03 -0.03 -0.02 0.03 -0.06 -0.04 0.04 -0.01 0.10 -0.01 0.03 0.01 0.01 0.02 0.01 0.01 0.03 -0.01 -0.01 0.02 -0.00 0.00 0.03 -0.04 -0.08 -0.05 -0.03 0.04 -0.44 0.01 -0.23 -0.49 0.03 -0.28 -0.12 -0.03 0.04 -0.11 -0.02 0.02 -0.03 -0.02 0.00 -0.01 0.03 0.02 -0.38 -0.01 -0.23 0.09 0.01 -0.02 -0.02 0.01 0.03 0.19 0.04 -0.12 -0.05 -0.01 -0.02 -0.04 0.02 -0.03 -0.14 0.03 -0.07 -0.06 0.01 -0.04 0.01 -0.06 0.06 0.09 -0.10 0.01 -0.05 -0.04 0.03 -0.02 0.09 -0.02 0.01 -0.03 -0.07 0.09 0.00 0.07 0.12 0.02 -0.04 0.10 0.02 0.04 -0.11 -0.12 -0.00 -0.05 0.04 0.12 -0.14 -0.05 -0.05 -0.09 0.10 0.05 -0.15 -0.06 0.10 -0.07 -0.06 0.11 0.03 -0.06 -0.02 0.02 -0.02 0.05 0.01 -0.03 0.05 -0.11 -0.11 0.11 -0.02 0.17 -0.03 0.01 0.08 0.02 -0.00 0.06 0.00 0.03 -0.02 -0.00 0.05 -0.04 -0.02 0.06 -0.09 -0.14 0.03 0.11 0.06 0.35 -0.01 0.20 0.32 0.01 0.16 -0.26 -0.05 0.08 -0.23 -0.02 0.06 -0.11 0.06 -0.14 -0.06 0.16 -0.10 0.13 0.06 0.09 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.03 0.13 -0.09 0.25 -0.04 0.14 -0.10 0.03 -0.08 0.08 0.03 0.05 0.02 0.01 0.00 -0.09 -0.14 0.08 -0.08 -0.19 -0.03 0.06 0.02 -0.02 -0.02 0.02 -0.01 0.01 0.00 0.01 -0.10 0.01 -0.02 -0.02 0.04 -0.05 -0.02 0.04 -0.02 0.03 -0.03 0.06 0.02 -0.05 0.06 -0.01 0.04 -0.04 -0.02 0.03 -0.05 0.03 -0.05 0.06 -0.18 -0.14 0.14 -0.12 -0.15 -0.07 0.11 0.04 -0.00 0.08 0.03 -0.01 0.03 -0.02 0.02 -0.03 -0.07 0.01 -0.07 0.06 -0.04 -0.05 0.03 -0.02 -0.02 -0.01 0.02 0.00 -0.03 -0.03 -0.01 0.01 0.03 0.03 0.11 0.02 -0.49 0.06 -0.24 -0.03 0.04 -0.00 0.02 -0.02 0.04 0.02 -0.01 0.03 -0.05 0.13 -0.17 -0.06 0.13 -0.18 0.34 0.03 0.20 0.01 -0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.05 -0.01 -0.02 -0.01 0.00 -0.02 0.05 -0.01 0.03 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.04 0.05 -0.07 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.01 -0.01 0.04 -0.03 0.03 -0.04 -0.01 0.02 -0.00 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 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.04 -0.05 -0.05 0.00 -0.02 -0.11 -0.00 -0.03 -0.05 0.06 -0.09 -0.05 0.08 -0.08 0.02 -0.04 0.04 0.03 -0.03 0.04 0.81 -0.01 0.49 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.07 -0.07 0.07 -0.01 0.04 -0.02 0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.07 0.05 0.01 -0.07 -0.07 -0.00 -0.00 0.00 -0.02 0.05 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.01 0.06 -0.14 0.17 0.04 0.02 0.01 -0.02 0.06 -0.06 -0.02 0.06 -0.06 0.03 -0.08 0.09 0.03 -0.08 0.09 -0.06 0.12 -0.15 -0.03 -0.06 0.10 -0.02 -0.03 -0.09 0.02 0.00 0.01 0.02 -0.00 0.01 -0.02 -0.03 0.03 -0.02 0.01 -0.00 -0.04 0.06 -0.03 -0.03 0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.01 -0.02 -0.08 0.04 0.09 -0.04 -0.01 0.00 0.09 0.02 0.02 -0.11 0.30 -0.37 -0.13 0.32 -0.37 0.03 -0.10 0.11 0.04 -0.09 0.09 -0.40 0.03 -0.23 -0.03 -0.00 0.01 -0.03 0.01 0.02 0.00 -0.00 -0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.02 0.00 0.06 -0.02 0.04 0.18 -0.09 0.08 0.10 0.03 -0.03 -0.12 -0.08 0.08 -0.05 0.22 -0.03 0.03 -0.08 -0.13 0.00 -0.00 -0.00 -0.09 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.08 0.07 -0.01 -0.09 -0.07 -0.02 0.11 0.07 -0.03 -0.09 -0.08 0.11 -0.00 -0.01 0.28 -0.07 0.15 0.12 0.07 -0.05 -0.19 -0.10 0.06 -0.19 -0.10 0.07 -0.07 -0.03 0.01 -0.04 0.06 -0.05 -0.12 0.27 -0.08 -0.14 0.28 -0.09 0.04 -0.08 -0.18 0.02 -0.08 -0.15 0.01 -0.06 -0.09 -0.08 0.21 0.17 -0.01 -0.02 0.00 -0.02 -0.00 -0.02 0.11 -0.00 0.08 0.11 -0.10 0.02 -0.12 0.02 0.09 -0.13 -0.07 0.02 0.20 -0.03 0.13 0.02 0.00 -0.00 0.07 -0.03 -0.13 -0.06 -0.04 0.04 0.03 0.04 0.01 0.01 -0.04 -0.03 -0.00 -0.02 -0.00 0.06 -0.02 0.05 -0.01 -0.15 0.10 -0.21 0.24 0.12 -0.01 -0.02 0.02 -0.02 0.13 -0.01 0.03 -0.04 -0.05 0.05 0.01 -0.07 0.03 0.00 -0.01 -0.01 -0.05 0.02 0.02 -0.10 -0.03 0.02 0.09 0.04 0.05 -0.11 -0.06 0.05 0.11 0.05 -0.09 0.00 0.01 0.19 -0.15 0.05 -0.33 0.22 0.11 -0.05 -0.03 0.02 -0.05 -0.03 0.02 0.01 0.00 -0.01 -0.02 -0.08 -0.02 -0.12 0.19 -0.09 -0.14 0.22 -0.08 0.00 -0.06 -0.13 -0.01 -0.04 -0.11 -0.03 0.01 0.02 -0.05 0.14 0.04 -0.01 0.02 -0.11 -0.04 -0.08 0.05 -0.12 0.11 -0.23 -0.00 -0.02 0.14 0.10 0.12 -0.25 0.19 -0.01 0.09 0.05 -0.14 -0.04 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -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 0.01 -0.00 -0.02 0.01 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.04 -0.07 0.02 -0.03 0.06 -0.01 0.03 -0.08 0.03 -0.02 0.06 -0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.03 -0.01 -0.02 0.03 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.12 -0.33 0.42 -0.12 0.28 -0.33 0.16 -0.32 0.39 -0.08 0.27 -0.32 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.03 -0.01 -0.05 0.10 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.04 -0.00 -0.04 -0.01 -0.02 0.02 -0.02 0.07 0.13 0.02 0.02 -0.03 -0.00 -0.03 -0.00 -0.02 0.02 0.03 0.02 0.01 -0.03 -0.02 0.06 -0.08 -0.01 -0.02 0.01 0.00 0.01 0.09 0.00 -0.10 0.03 -0.03 0.03 0.10 -0.02 -0.12 0.02 0.03 0.05 -0.07 -0.00 -0.03 -0.02 -0.10 0.07 0.12 0.07 0.03 -0.01 0.09 0.04 -0.02 -0.03 -0.03 0.04 -0.00 0.06 -0.00 0.04 -0.06 0.03 0.04 -0.07 0.03 0.01 0.04 0.09 0.01 0.03 0.08 0.03 -0.03 -0.04 0.02 0.04 -0.01 0.03 0.01 -0.03 -0.02 -0.03 0.03 -0.07 0.23 -0.20 -0.12 0.27 -0.41 -0.21 0.22 -0.20 -0.25 0.28 -0.40 0.03 -0.04 -0.01 0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.09 -0.02 0.05 -0.00 -0.03 -0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.09 0.02 0.06 0.03 0.13 -0.07 0.02 -0.11 -0.03 -0.06 -0.05 0.07 0.02 0.04 0.01 0.04 -0.04 -0.05 -0.03 -0.00 0.03 -0.04 0.08 -0.10 0.01 0.03 -0.01 0.02 -0.07 0.01 0.03 -0.01 0.07 0.04 -0.08 -0.00 0.05 0.01 0.07 -0.04 0.03 -0.04 -0.02 0.12 -0.09 0.04 -0.15 -0.01 -0.20 -0.09 0.01 -0.24 -0.10 0.05 0.08 0.08 -0.11 0.01 -0.11 0.01 -0.06 0.09 -0.03 -0.06 0.08 -0.03 -0.02 -0.08 -0.17 -0.02 -0.05 -0.16 -0.06 0.06 0.10 0.02 -0.13 -0.08 0.03 0.00 0.06 0.02 0.03 -0.01 -0.06 0.12 -0.24 -0.08 0.22 -0.22 -0.01 0.22 -0.32 -0.02 0.30 -0.32 -0.04 0.08 -0.00 -0.00 0.00 -0.00 0.04 -0.05 -0.11 0.11 0.03 -0.06 0.01 -0.04 -0.00 0.02 0.00 -0.04 -0.01 0.01 0.01 0.10 0.06 0.05 -0.09 0.16 0.00 -0.11 -0.04 0.12 -0.06 -0.04 0.08 0.04 -0.02 0.02 0.06 -0.03 -0.05 0.00 -0.00 0.01 0.06 -0.05 0.06 0.01 0.01 0.01 -0.01 0.05 0.02 -0.02 -0.01 -0.03 -0.05 0.07 0.03 -0.05 -0.03 -0.05 0.03 -0.01 0.01 -0.20 0.11 -0.13 -0.35 -0.13 0.11 -0.13 -0.07 -0.02 -0.25 -0.13 0.08 0.07 0.05 -0.09 0.02 -0.19 0.04 -0.07 0.08 -0.03 -0.05 0.00 -0.01 -0.06 -0.08 -0.15 -0.04 -0.10 -0.25 -0.11 0.09 0.19 0.07 -0.19 -0.22 -0.03 0.04 -0.03 -0.06 -0.01 0.03 -0.02 0.02 0.08 -0.00 -0.07 0.03 -0.05 -0.13 0.23 -0.03 -0.19 0.18 -0.05 0.11 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.04 0.00 0.02 0.02 -0.00 0.00 0.05 -0.00 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.01 -0.08 0.00 -0.00 0.00 -0.07 0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.78 -0.07 0.43 0.34 -0.02 0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 0.02 0.05 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.01 0.03 0.00 0.00 -0.00 -0.15 0.02 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.33 0.04 -0.20 0.81 -0.02 0.39 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.07 -0.03 -0.05 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.05 -0.12 0.06 0.00 0.06 0.00 -0.02 -0.03 0.01 0.12 0.01 -0.02 -0.09 0.08 -0.01 -0.01 -0.08 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.05 0.06 0.01 -0.07 -0.07 0.03 -0.22 -0.06 0.02 0.01 0.14 -0.12 0.27 0.27 -0.21 -0.03 0.44 -0.11 0.17 -0.18 0.08 0.10 0.16 -0.02 0.10 -0.10 -0.37 -0.07 0.25 0.25 0.04 0.15 -0.06 0.01 -0.05 -0.05 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.03 0.00 -0.03 0.03 -0.01 0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.07 -0.07 -0.10 0.02 0.02 0.01 -0.00 -0.01 0.01 -0.05 -0.08 -0.03 0.01 0.05 -0.09 0.02 0.05 0.13 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 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.02 -0.04 -0.02 0.01 -0.20 -0.07 0.23 0.26 0.20 -0.08 -0.21 -0.02 0.19 -0.10 0.23 0.09 -0.08 0.37 0.08 0.08 -0.36 0.16 -0.09 -0.02 -0.07 -0.12 0.06 -0.04 -0.16 0.23 0.38 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.04 0.01 0.01 -0.01 0.00 0.04 -0.02 -0.04 0.03 0.04 0.07 -0.07 0.01 -0.01 0.01 -0.06 -0.01 -0.01 -0.02 0.02 -0.03 0.01 -0.00 0.00 0.00 0.02 -0.00 0.02 -0.02 0.01 -0.02 0.04 0.03 0.02 -0.02 0.03 0.01 -0.07 -0.04 -0.02 0.06 -0.06 -0.02 0.04 -0.06 0.02 -0.04 0.07 0.01 -0.05 0.05 -0.00 0.02 -0.02 -0.07 -0.01 0.00 0.03 0.05 -0.03 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.05 -0.01 -0.01 0.00 0.00 -0.00 -0.04 -0.12 -0.04 0.03 -0.01 -0.04 0.08 0.09 0.02 -0.05 -0.04 -0.03 -0.05 0.08 -0.00 -0.12 0.03 0.09 -0.28 0.40 0.10 -0.28 0.32 -0.13 0.30 -0.36 -0.14 0.26 -0.31 -0.01 -0.00 0.05 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.05 -0.00 0.09 -0.04 -0.11 0.06 0.11 0.19 -0.18 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.04 0.10 0.09 -0.01 0.02 -0.02 0.03 -0.18 -0.10 0.02 -0.05 0.06 0.01 -0.04 0.05 -0.02 0.04 -0.05 -0.01 0.03 -0.04 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.03 0.06 -0.01 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.03 0.02 -0.02 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 -0.01 0.02 0.02 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.14 -0.12 0.19 0.01 -0.31 0.11 -0.09 0.25 -0.34 -0.09 0.22 -0.27 0.10 -0.25 0.32 0.09 -0.21 0.25 -0.02 0.00 0.13 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.05 0.04 0.04 -0.01 -0.02 0.01 0.01 -0.07 -0.04 -0.04 -0.01 0.05 0.00 0.07 -0.03 -0.01 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.09 0.04 0.01 -0.11 -0.05 0.01 -0.28 -0.08 0.24 0.24 0.27 -0.14 -0.08 0.12 0.09 0.07 0.05 -0.13 0.14 -0.34 -0.03 0.01 0.30 -0.12 -0.12 0.09 0.39 0.08 -0.26 -0.24 -0.03 -0.18 0.04 -0.01 0.03 0.02 -0.02 -0.00 0.02 -0.00 -0.03 0.03 0.01 -0.03 0.03 0.02 -0.04 0.05 0.00 0.01 -0.02 -0.01 0.04 -0.04 -0.01 0.07 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.04 -0.03 0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.01 -0.02 0.00 0.02 -0.00 -0.02 0.02 -0.02 0.09 0.05 0.06 -0.01 -0.02 0.03 -0.02 0.03 0.01 0.00 -0.03 -0.03 -0.03 -0.00 -0.00 -0.01 0.00 0.03 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.04 -0.02 0.06 -0.06 -0.01 0.03 -0.06 0.03 -0.04 0.07 -0.00 0.00 -0.00 0.13 0.04 0.02 -0.14 -0.08 0.03 0.14 0.04 -0.10 -0.08 -0.11 0.06 -0.02 -0.08 0.00 -0.03 0.09 0.04 0.00 0.06 0.05 0.05 -0.17 0.07 0.05 0.02 0.01 0.02 0.06 0.11 0.07 -0.03 -0.14 -0.04 0.08 0.05 -0.03 -0.00 0.03 -0.00 -0.04 0.06 -0.06 0.17 -0.25 0.14 -0.28 0.38 0.10 -0.22 0.26 -0.10 0.31 -0.37 -0.01 0.10 -0.01 -0.00 -0.00 0.00 0.01 -0.04 -0.05 -0.05 0.01 -0.03 -0.00 -0.03 0.01 0.01 -0.01 -0.03 0.01 0.04 -0.01 -0.03 0.02 -0.03 0.13 0.07 0.08 -0.02 -0.03 0.05 -0.03 0.04 0.01 -0.00 -0.04 -0.04 -0.04 -0.00 -0.00 -0.02 0.01 0.04 -0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.02 0.04 -0.06 0.01 -0.03 0.04 0.03 -0.06 0.04 0.00 0.06 -0.04 0.00 0.00 -0.00 0.19 0.06 0.02 -0.18 -0.11 0.05 0.17 0.05 -0.12 -0.10 -0.13 0.07 -0.03 -0.10 0.01 -0.04 0.13 0.04 0.01 0.06 0.07 0.07 -0.21 0.08 0.06 0.04 0.04 0.03 0.06 0.13 0.09 -0.06 -0.19 -0.05 0.11 0.07 -0.05 -0.01 0.04 -0.01 -0.07 0.08 0.09 -0.25 0.33 -0.06 0.19 -0.22 -0.07 0.23 -0.32 0.11 -0.19 0.26 -0.01 0.13 -0.00 -0.01 -0.00 0.00 -0.01 0.03 0.04 -0.05 0.01 -0.05 -0.00 0.01 0.01 0.02 -0.01 -0.03 0.00 0.01 0.00 0.02 -0.01 -0.03 0.02 -0.04 -0.08 0.00 -0.01 0.10 0.02 -0.03 0.04 0.01 0.01 -0.01 -0.04 0.02 0.01 -0.00 -0.01 0.01 0.04 -0.01 0.01 -0.00 0.01 0.00 -0.08 -0.18 -0.14 -0.05 0.18 0.15 -0.01 0.11 0.10 -0.03 -0.12 -0.08 0.13 0.01 -0.03 -0.01 -0.04 -0.08 -0.02 0.03 0.07 -0.18 -0.07 0.02 -0.10 0.01 -0.02 0.13 0.12 -0.11 -0.00 -0.05 0.02 -0.04 0.09 -0.01 -0.02 -0.04 0.01 0.04 0.07 0.14 0.05 0.02 0.12 0.07 -0.09 -0.14 0.02 -0.02 -0.01 -0.02 -0.03 0.02 -0.02 -0.02 0.05 0.16 -0.33 -0.20 0.23 0.32 0.23 0.18 0.24 0.09 0.14 -0.17 -0.21 0.02 -0.09 -0.05 -0.00 -0.00 0.00 0.01 -0.06 -0.08 0.02 -0.02 0.07 0.00 0.00 -0.02 -0.03 0.01 0.06 0.00 -0.01 -0.00 -0.04 0.01 0.05 -0.03 0.07 0.14 0.03 0.01 -0.13 -0.04 0.06 -0.07 -0.03 -0.02 0.02 0.07 -0.04 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.02 0.00 -0.02 -0.00 -0.02 -0.09 -0.05 -0.01 0.06 0.07 -0.01 0.05 0.04 -0.02 -0.06 -0.04 0.04 0.01 -0.01 0.02 0.08 0.14 0.06 -0.02 -0.10 0.35 0.15 -0.03 0.21 -0.03 0.04 -0.26 -0.24 0.23 0.01 0.10 -0.04 0.09 -0.18 0.03 0.04 0.09 -0.03 -0.07 -0.13 -0.28 -0.09 -0.03 -0.22 -0.13 0.17 0.26 -0.04 0.05 0.01 0.02 0.02 -0.02 0.04 0.04 -0.09 0.06 -0.09 -0.15 0.08 0.17 0.03 0.10 0.11 0.06 0.05 -0.09 -0.07 -0.03 0.08 0.08 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.05 0.01 -0.05 0.01 0.08 -0.02 -0.07 0.00 0.12 0.01 -0.02 -0.03 0.01 0.06 -0.01 -0.01 -0.03 0.04 0.06 -0.03 0.07 0.01 -0.00 0.07 -0.06 -0.06 -0.05 0.04 0.03 -0.03 0.05 0.02 -0.09 -0.02 -0.01 0.01 -0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.21 -0.06 -0.02 0.04 0.01 0.04 -0.11 -0.06 -0.07 -0.27 -0.10 0.05 0.19 0.11 -0.17 -0.06 0.43 -0.03 0.18 -0.16 0.17 0.22 -0.22 0.10 -0.09 -0.00 0.07 0.00 -0.14 -0.22 -0.08 0.00 0.16 -0.02 0.10 0.06 0.06 0.02 -0.10 0.11 0.10 -0.22 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.00 -0.02 -0.02 0.01 0.02 0.01 -0.00 -0.26 0.11 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.05 -0.01 0.05 0.03 0.00 -0.03 -0.09 0.03 0.17 0.01 -0.01 -0.03 0.01 -0.04 -0.03 0.03 0.06 0.02 -0.10 -0.05 -0.07 0.01 -0.03 -0.00 0.06 0.04 -0.00 -0.08 0.02 0.01 0.04 0.04 -0.09 0.01 0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.02 -0.01 -0.02 -0.00 0.00 0.13 0.08 0.10 -0.22 -0.23 -0.00 -0.13 -0.05 0.06 0.03 0.07 -0.05 0.03 0.07 -0.02 0.00 -0.25 0.07 -0.15 0.24 -0.08 -0.12 -0.01 -0.01 0.10 0.10 0.18 0.08 0.07 0.26 0.16 -0.14 -0.33 0.03 -0.06 -0.06 0.12 0.14 -0.13 0.14 0.17 -0.32 0.01 0.00 -0.01 0.02 0.02 -0.01 0.02 0.03 0.02 0.00 -0.03 -0.02 -0.05 -0.08 0.19 -0.01 -0.00 0.00 0.00 -0.02 -0.03 -0.10 0.02 -0.12 -0.01 0.07 -0.02 -0.03 -0.02 0.06 0.01 -0.00 -0.02 -0.00 -0.03 0.01 -0.02 0.07 -0.00 0.14 -0.05 0.19 -0.03 0.00 -0.08 0.04 0.04 0.07 -0.02 -0.06 0.02 0.03 -0.00 -0.04 -0.02 -0.02 0.02 -0.00 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.03 0.03 0.04 0.02 0.04 0.00 -0.01 -0.11 0.07 0.08 0.11 -0.01 0.16 0.13 0.07 0.09 0.29 0.10 -0.04 -0.24 -0.14 0.21 0.08 -0.35 -0.01 -0.09 -0.01 -0.13 -0.18 0.29 -0.12 0.09 -0.06 -0.22 -0.05 0.17 0.19 0.02 0.07 -0.05 0.08 -0.14 -0.14 -0.02 -0.05 -0.04 0.06 0.04 -0.09 -0.02 -0.01 0.05 -0.04 -0.05 0.04 -0.06 -0.07 -0.04 0.00 0.06 0.03 0.01 -0.21 0.03 -0.01 -0.00 0.00 0.02 -0.05 -0.06 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 -0.04 -0.01 -0.02 0.02 0.02 -0.01 -0.01 -0.15 0.05 0.18 0.13 0.06 -0.07 0.05 -0.04 0.04 0.04 0.01 -0.04 -0.06 0.03 -0.03 -0.01 -0.01 0.02 -0.02 0.02 -0.01 -0.01 -0.03 0.01 -0.02 -0.02 -0.00 -0.02 0.00 0.01 0.01 -0.02 -0.02 0.01 0.02 0.01 0.06 0.01 -0.01 -0.25 0.08 0.32 0.34 0.16 -0.07 -0.25 -0.10 0.06 -0.09 0.06 -0.05 0.17 0.18 -0.12 -0.03 -0.06 0.08 -0.10 0.24 -0.00 -0.03 -0.16 0.05 0.04 0.10 0.21 0.08 -0.03 0.10 0.08 -0.16 -0.23 0.04 -0.11 -0.12 -0.04 -0.05 0.03 -0.06 -0.11 0.13 -0.04 0.01 -0.02 -0.07 -0.00 -0.01 -0.03 -0.05 -0.03 -0.03 0.04 0.04 -0.02 0.24 -0.02 -0.03 -0.00 0.01 -0.00 0.01 0.02 0.04 -0.00 0.03 0.01 -0.02 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.02 -0.03 -0.06 -0.00 -0.04 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 -0.00 -0.08 -0.05 -0.00 -0.09 0.03 0.05 0.00 -0.07 -0.06 0.03 0.08 0.06 0.32 0.03 -0.08 0.09 -0.02 -0.07 -0.13 -0.04 -0.03 0.04 0.01 -0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 0.03 -0.01 0.02 -0.03 0.01 0.02 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.04 -0.01 0.02 0.04 -0.02 0.03 0.04 0.02 0.04 -0.01 0.01 0.03 -0.04 -0.37 0.07 0.14 -0.50 -0.20 0.01 -0.34 -0.28 -0.11 -0.21 0.18 0.22 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.01 0.01 -0.03 0.00 -0.07 0.01 -0.01 0.07 0.02 -0.01 -0.05 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.04 0.01 0.02 0.03 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.03 0.06 -0.06 -0.03 -0.01 0.01 -0.01 -0.12 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.04 -0.07 0.06 0.02 0.04 0.02 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.02 0.02 -0.05 0.00 0.01 0.03 -0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.02 0.04 -0.00 -0.03 -0.01 0.14 0.39 -0.21 -0.03 -0.19 0.10 0.11 -0.04 -0.05 -0.05 -0.01 0.01 -0.06 -0.03 -0.01 0.10 -0.01 -0.04 -0.09 0.78 0.16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.02 0.02 -0.00 -0.02 0.00 -0.07 -0.03 0.00 0.06 -0.02 -0.03 0.07 -0.02 -0.04 -0.07 -0.02 0.01 0.02 0.04 0.02 -0.02 -0.01 -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 -0.01 -0.00 -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 0.02 0.06 -0.03 -0.00 -0.03 0.02 -0.46 0.12 0.21 0.48 0.22 0.01 0.38 0.14 -0.00 -0.42 0.10 0.23 -0.02 0.12 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.10 0.00 -0.00 0.06 0.02 0.03 0.01 -0.06 0.01 0.01 0.00 0.03 0.01 -0.01 -0.03 -0.06 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.06 -0.07 -0.12 0.03 0.00 -0.01 -0.06 -0.01 0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 -0.06 -0.04 -0.04 -0.01 -0.00 0.02 0.02 0.01 -0.01 -0.02 -0.00 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 0.02 -0.00 -0.02 -0.01 0.02 0.02 0.02 0.01 -0.03 -0.02 0.02 0.03 -0.07 -0.52 0.06 -0.33 -0.33 0.62 -0.06 0.03 0.03 -0.06 -0.04 -0.01 0.02 0.02 0.01 0.01 -0.02 -0.02 -0.03 0.15 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.01 0.01 -0.00 0.01 0.01 0.03 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.04 -0.02 -0.02 0.04 0.04 0.01 0.00 -0.00 -0.05 -0.02 -0.09 0.02 -0.03 0.02 -0.04 -0.02 0.03 0.02 0.03 -0.02 -0.00 0.03 0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.05 -0.01 0.03 0.02 0.01 0.02 -0.01 -0.03 0.09 0.08 -0.01 -0.06 0.02 -0.03 -0.01 0.05 0.43 -0.18 -0.25 0.44 0.27 0.06 -0.40 -0.25 -0.08 -0.29 0.14 0.22 0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.14 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.01 -0.07 -0.02 0.03 -0.03 0.01 -0.02 -0.06 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.26 -0.11 -0.41 -0.01 0.04 -0.04 -0.20 -0.08 0.17 0.10 0.16 -0.10 -0.04 0.12 0.06 0.02 -0.11 0.03 -0.01 -0.00 -0.01 -0.01 -0.06 0.02 0.10 -0.05 -0.21 -0.05 0.13 0.12 0.06 0.08 -0.12 -0.18 0.44 0.39 0.01 0.05 -0.00 0.03 0.02 -0.05 -0.10 0.04 0.05 -0.11 -0.06 -0.01 0.11 0.06 0.02 0.08 -0.04 -0.06 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.01 0.04 -0.01 0.07 0.02 0.01 -0.01 -0.03 -0.02 -0.04 0.03 0.01 0.00 0.06 0.01 0.01 0.00 0.00 -0.03 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 -0.02 0.00 0.03 0.01 0.33 0.03 -0.08 0.01 -0.06 -0.03 0.08 0.01 -0.02 0.08 0.01 -0.02 -0.09 0.03 0.06 -0.10 -0.05 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.02 -0.08 0.15 -0.11 0.01 0.01 0.04 0.06 0.02 -0.01 -0.04 -0.00 0.04 -0.03 0.05 0.03 0.00 0.05 0.04 0.02 -0.07 0.02 0.01 0.01 0.02 0.03 -0.03 -0.00 0.03 -0.04 -0.07 -0.03 0.04 0.04 0.02 0.14 -0.04 0.05 -0.04 -0.09 0.02 0.04 0.04 0.02 -0.05 -0.03 -0.55 -0.21 0.01 -0.49 0.08 0.24 -0.00 0.12 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 0.00 0.01 -0.00 0.02 -0.01 0.03 0.03 0.01 -0.01 -0.02 -0.00 -0.02 0.00 0.22 0.09 -0.12 0.02 -0.03 0.04 -0.04 0.01 -0.04 -0.07 -0.01 0.01 -0.09 -0.03 0.05 -0.08 -0.04 0.05 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.27 -0.02 0.19 -0.03 0.11 -0.10 -0.02 -0.00 0.04 -0.04 -0.10 0.07 -0.14 -0.13 0.10 0.07 0.18 -0.19 0.16 -0.35 0.05 0.16 0.20 -0.05 0.21 0.04 -0.07 -0.02 0.17 0.30 0.12 0.10 -0.24 0.11 -0.27 -0.24 0.02 0.08 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.07 -0.05 -0.00 -0.00 0.00 -0.03 0.04 -0.00 0.02 0.00 -0.01 -0.00 -0.04 0.00 -0.01 0.00 0.01 0.01 0.01 -0.03 0.06 0.08 0.27 0.01 -0.03 -0.04 -0.01 0.02 0.01 -0.02 -0.03 -0.09 -0.02 -0.03 -0.10 -0.04 -0.01 -0.07 -0.00 -0.01 -0.00 -0.03 -0.01 0.01 -0.00 0.04 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.01 0.01 -0.02 0.04 0.07 0.05 0.23 0.30 0.11 -0.06 -0.20 0.02 0.18 -0.14 0.25 0.12 0.08 0.16 0.20 0.16 -0.29 0.10 0.11 0.04 0.01 0.11 -0.12 0.01 0.08 -0.17 -0.24 0.11 -0.30 -0.28 0.03 0.06 -0.03 -0.03 0.01 0.06 0.01 -0.01 -0.00 0.01 0.01 0.00 0.03 0.01 -0.00 0.03 -0.00 -0.01 -0.01 -0.10 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.08 0.01 0.02 -0.07 0.25 0.16 0.06 -0.04 -0.11 -0.02 -0.17 0.01 -0.08 -0.03 0.05 0.08 0.06 -0.02 -0.07 -0.16 -0.01 0.02 0.00 -0.01 0.03 0.01 -0.02 0.02 0.01 -0.01 0.01 0.13 -0.01 -0.09 -0.01 0.02 0.02 -0.09 -0.04 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.02 -0.01 -0.02 0.02 0.02 0.01 0.01 0.00 -0.00 -0.11 0.08 0.14 -0.02 0.35 -0.26 0.02 0.01 -0.00 0.04 0.04 -0.03 0.02 0.03 -0.01 -0.03 -0.04 0.07 -0.05 0.11 -0.02 -0.07 -0.07 0.01 -0.07 -0.02 0.01 -0.01 -0.05 -0.10 0.00 -0.03 0.01 0.02 -0.05 -0.04 0.13 0.50 -0.15 -0.04 -0.19 0.07 0.04 -0.03 -0.04 0.04 0.04 0.01 0.10 0.03 -0.01 0.11 -0.01 -0.04 0.05 -0.27 -0.19 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.03 0.00 -0.00 -0.03 -0.11 0.04 -0.02 0.03 0.04 0.07 -0.05 -0.13 -0.03 0.02 -0.04 0.00 0.01 0.02 0.03 0.03 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.02 0.03 0.01 -0.00 -0.02 0.11 0.05 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.12 -0.00 0.06 -0.03 -0.04 -0.02 -0.02 -0.04 0.01 -0.01 0.03 0.03 -0.02 0.02 -0.05 -0.00 -0.01 -0.02 -0.03 -0.03 0.02 -0.01 -0.02 -0.02 -0.03 -0.03 0.03 -0.01 -0.01 0.04 0.04 -0.00 0.02 0.02 0.19 0.62 -0.26 -0.23 -0.11 0.42 -0.01 0.00 0.01 -0.02 -0.02 -0.00 -0.04 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.41 -0.05 0.00 0.00 -0.00 -0.03 0.03 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.15 0.17 -0.04 0.09 -0.07 0.03 0.02 0.01 0.00 0.04 -0.05 0.01 0.04 -0.03 0.01 0.05 -0.05 0.02 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.10 0.02 0.41 -0.26 0.03 -0.07 -0.17 -0.08 0.04 -0.07 0.14 -0.11 0.05 0.18 0.00 0.01 -0.15 0.05 -0.02 -0.04 -0.05 -0.07 -0.11 0.03 -0.05 -0.11 -0.21 -0.14 0.09 -0.11 0.00 0.15 0.06 0.16 -0.42 -0.38 -0.03 -0.12 0.04 0.04 0.03 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.08 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.05 0.02 -0.01 0.00 -0.01 0.04 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.21 0.17 -0.00 -0.00 0.00 0.19 -0.11 -0.15 -0.21 -0.15 -0.06 -0.18 -0.15 -0.06 0.16 -0.11 -0.15 0.02 0.32 0.25 -0.12 -0.04 -0.13 -0.27 0.03 -0.08 0.04 0.02 -0.01 0.03 -0.03 0.02 -0.00 -0.04 -0.01 -0.00 0.02 -0.00 -0.01 0.03 0.01 0.00 0.02 -0.01 -0.01 0.02 0.04 0.02 -0.03 -0.01 0.02 -0.04 -0.03 -0.02 0.04 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.28 0.07 0.14 0.27 0.10 0.01 -0.20 -0.16 -0.08 0.22 -0.14 -0.19 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 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 -0.01 -0.11 -0.09 -0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 0.06 0.04 0.01 -0.05 0.02 0.03 0.00 0.03 0.03 -0.00 0.00 0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.37 0.16 0.23 0.37 0.23 0.06 -0.44 -0.24 -0.05 0.45 -0.16 -0.28 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.00 0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 0.06 -0.01 -0.01 0.02 -0.01 -0.11 -0.02 0.01 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.02 0.01 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.03 0.02 0.43 0.11 0.18 0.78 -0.09 0.25 -0.03 -0.01 0.03 -0.04 0.02 -0.03 -0.02 0.06 0.04 0.00 -0.03 -0.01 0.04 -0.06 0.01 0.03 -0.05 0.03 0.05 0.00 -0.00 0.02 0.04 0.07 -0.07 0.06 0.08 -0.02 0.05 0.05 0.04 0.03 -0.04 -0.01 -0.01 0.01 -0.07 0.04 0.03 0.00 -0.01 0.00 -0.03 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.01 -0.05 -0.09 0.10 -0.00 -0.08 -0.01 -0.01 0.13 0.04 -0.02 -0.04 0.01 0.08 0.04 -0.01 -0.05 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.07 -0.10 -0.14 0.00 -0.00 0.00 -0.00 0.06 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.49 0.03 0.16 0.19 0.61 -0.25 0.02 0.01 -0.02 0.03 -0.01 0.01 0.01 -0.04 -0.02 0.00 0.01 0.01 -0.03 0.05 -0.02 -0.04 0.03 -0.02 -0.03 -0.00 0.00 0.00 -0.03 -0.03 0.01 -0.03 -0.01 -0.02 0.05 0.05 0.11 -0.05 -0.19 0.10 0.19 -0.17 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.13 0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.08 0.01 0.03 -0.03 -0.06 0.07 -0.13 -0.14 -0.02 -0.01 0.00 0.05 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.22 0.01 0.02 0.00 0.00 -0.12 0.02 0.22 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 0.00 -0.24 0.02 0.12 0.25 -0.00 0.08 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.02 0.02 -0.01 -0.03 0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 0.02 -0.04 -0.01 0.05 -0.02 0.02 0.02 -0.18 -0.38 0.30 0.22 0.43 -0.36 -0.03 0.01 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 -0.02 0.18 -0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.02 0.05 0.01 -0.04 -0.02 0.01 0.00 -0.02 0.04 0.03 -0.01 -0.12 0.00 -0.02 0.07 -0.06 0.02 -0.02 -0.02 0.01 -0.02 0.02 -0.01 -0.01 -0.00 0.02 0.03 0.01 -0.05 -0.01 -0.00 -0.00 -0.03 0.02 0.05 -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 -0.00 0.72 0.08 -0.02 -0.28 0.30 -0.26 0.07 0.01 0.01 0.03 0.04 -0.00 0.02 0.08 -0.04 -0.00 -0.14 -0.03 0.11 -0.13 0.03 0.10 -0.11 0.09 0.06 0.01 -0.05 -0.04 -0.04 -0.06 0.08 0.03 -0.13 -0.03 0.09 0.08 0.01 -0.04 -0.04 0.07 0.13 -0.10 0.03 -0.02 -0.01 0.02 0.01 0.00 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.09 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.09 -0.06 0.05 0.01 -0.04 0.01 -0.01 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 0.17 0.04 -0.03 0.03 0.45 0.03 -0.20 0.38 0.35 -0.03 0.25 0.24 -0.38 0.02 0.17 -0.01 -0.10 0.12 0.01 -0.03 0.14 -0.10 0.04 -0.01 -0.18 -0.01 -0.13 -0.10 0.08 -0.06 -0.10 -0.02 0.05 0.05 -0.01 -0.01 0.02 -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 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.03 -0.00 0.04 0.00 -0.01 -0.00 0.01 0.01 0.00 0.02 -0.00 0.01 -0.11 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.03 0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.22 0.19 0.68 -0.13 -0.03 0.01 -0.02 0.01 0.04 0.01 -0.04 0.02 -0.02 -0.02 0.02 -0.01 -0.28 -0.04 0.17 -0.21 0.00 0.12 -0.23 0.18 0.03 0.01 -0.03 0.01 -0.05 -0.02 0.02 -0.01 -0.03 -0.10 0.25 0.24 -0.03 -0.03 0.04 -0.02 -0.06 0.03 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 -0.03 -0.00 -0.05 0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.07 0.00 0.02 -0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.07 0.09 0.28 -0.19 0.05 -0.07 0.02 0.01 0.05 -0.01 -0.01 -0.01 -0.02 0.04 0.02 -0.01 0.30 0.04 -0.15 0.24 0.06 -0.06 0.24 -0.18 0.01 0.04 0.47 -0.03 0.32 0.23 -0.17 0.29 0.19 -0.04 0.11 0.11 -0.00 -0.02 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.00 0.01 0.01 0.01 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 -0.00 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 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.11 0.09 0.00 -0.00 -0.00 -0.17 -0.04 0.02 0.18 -0.00 -0.06 0.16 -0.01 -0.07 -0.16 -0.05 0.01 0.01 0.12 0.10 0.00 0.01 0.02 -0.06 -0.01 -0.01 0.03 0.00 -0.00 0.03 0.02 0.00 0.02 0.02 -0.03 -0.00 -0.05 -0.00 0.03 -0.03 0.00 0.02 -0.04 0.03 0.00 0.01 0.07 -0.00 0.04 0.03 -0.02 0.04 0.03 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.26 -0.24 -0.26 -0.31 -0.29 -0.13 -0.32 -0.30 -0.14 0.26 -0.23 -0.28 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 -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 -0.01 -0.01 0.01 0.03 -0.00 0.04 -0.00 0.01 -0.01 -0.05 -0.02 0.03 -0.02 0.08 -0.01 0.02 -0.04 -0.07 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.11 -0.08 -0.23 0.01 -0.03 0.01 0.21 0.02 -0.10 0.22 0.16 0.00 0.13 0.09 -0.21 -0.01 -0.34 -0.02 0.19 -0.25 -0.03 0.09 -0.27 0.20 -0.03 0.03 0.38 0.00 0.26 0.20 -0.16 0.19 0.19 0.03 -0.10 -0.09 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.01 0.07 -0.04 -0.15 -0.01 0.12 0.03 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.02 -0.06 -0.06 0.06 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.05 -0.01 0.09 0.00 -0.00 0.00 -0.01 -0.08 0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 -0.01 -0.12 0.23 0.81 -0.32 -0.01 -0.00 -0.02 0.02 0.01 0.00 0.00 -0.03 -0.01 -0.03 -0.03 0.05 0.04 -0.01 0.04 -0.02 0.01 -0.01 0.03 0.02 0.07 -0.05 0.01 -0.05 0.03 0.10 -0.05 0.02 -0.05 -0.05 -0.06 -0.02 0.11 0.00 -0.08 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.00 0.02 0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.18 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.03 0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.01 -0.18 -0.10 -0.34 0.04 0.21 -0.08 -0.01 -0.30 0.02 -0.09 0.02 0.15 0.07 -0.05 0.03 -0.14 0.00 -0.03 0.54 0.19 0.02 0.16 -0.35 -0.07 -0.09 0.38 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 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 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.01 0.01 0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.03 -0.03 0.03 -0.02 0.38 0.10 0.17 -0.36 -0.03 -0.10 -0.14 0.51 0.22 0.09 0.09 -0.13 -0.13 -0.07 -0.22 -0.07 -0.12 0.08 0.28 0.10 -0.03 0.18 -0.21 0.05 -0.10 0.12 0.11 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.02 -0.02 0.02 -0.10 0.08 0.46 0.31 -0.42 0.28 0.19 -0.01 -0.30 -0.01 0.16 0.06 -0.04 -0.15 -0.21 -0.29 -0.13 0.03 0.16 0.06 0.04 -0.04 -0.09 -0.12 0.03 0.19 -0.06 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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.04 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.01 -0.03 0.02 0.18 0.05 0.09 -0.14 -0.03 -0.03 -0.05 0.22 0.07 -0.34 -0.07 0.55 0.38 -0.15 0.31 -0.35 0.15 -0.17 -0.06 -0.02 0.01 -0.06 0.04 -0.03 0.04 -0.02 -0.04 -0.00 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.11 0.01 -0.02 -0.01 -0.00 0.01 -0.05 0.06 0.06 -0.05 -0.07 -0.04 -0.09 -0.08 -0.03 -0.08 0.06 0.08 0.10 0.01 -0.02 0.01 0.01 0.03 -0.01 -0.00 -0.00 -0.03 -0.03 -0.10 0.01 0.08 -0.03 -0.02 -0.07 0.02 -0.04 0.17 0.10 0.00 -0.18 -0.17 -0.30 -0.12 0.02 -0.12 -0.05 -0.08 0.09 0.06 0.15 -0.05 -0.19 0.08 -0.01 0.01 0.01 0.01 0.03 -0.01 0.01 0.02 -0.02 0.33 -0.08 -0.16 0.30 0.12 0.00 0.37 0.17 0.02 0.36 -0.10 -0.20 -0.00 0.03 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 -0.02 0.00 0.00 -0.01 -0.00 -0.04 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.04 0.00 -0.01 0.00 0.01 -0.00 -0.02 0.02 0.02 -0.02 -0.03 -0.01 -0.04 -0.03 -0.01 -0.03 0.02 0.03 0.04 0.01 -0.01 -0.06 -0.02 -0.03 0.05 -0.05 0.04 0.06 0.05 0.20 -0.02 -0.16 0.06 0.03 0.14 -0.04 0.02 -0.31 -0.07 0.07 0.28 0.35 0.45 0.23 -0.07 0.18 0.07 0.10 -0.13 -0.10 -0.23 0.07 0.28 -0.11 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 0.12 -0.03 -0.06 0.11 0.04 0.00 0.14 0.07 0.01 0.13 -0.04 -0.08 -0.01 0.04 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 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 0.04 0.00 0.01 -0.08 0.07 -0.06 -0.06 0.02 0.16 0.13 -0.14 0.10 0.09 -0.01 -0.14 -0.04 -0.14 0.05 0.08 0.10 0.20 0.14 0.14 -0.07 0.09 0.01 -0.28 0.44 -0.17 0.41 -0.26 -0.27 0.38 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.01 -0.10 -0.07 -0.21 0.10 -0.02 -0.13 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.13 0.01 -0.00 -0.00 0.00 0.09 0.23 -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 0.01 0.04 0.03 0.37 -0.14 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 0.04 -0.01 -0.03 -0.01 -0.04 -0.03 -0.02 0.00 -0.01 -0.01 -0.04 0.07 -0.01 0.08 -0.04 -0.06 0.06 -0.00 0.02 0.01 -0.11 -0.21 0.18 -0.24 -0.12 0.43 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.11 0.43 0.29 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.07 -0.18 0.10 0.01 0.14 0.01 -0.06 -0.04 0.10 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.08 0.20 -0.12 0.02 0.00 -0.00 0.07 -0.03 -0.12 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.06 -0.00 -0.10 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.04 0.02 -0.05 -0.05 -0.00 -0.05 0.01 -0.03 0.02 0.00 0.00 0.02 -0.03 0.01 -0.03 0.02 0.02 -0.03 0.01 -0.02 -0.01 -0.13 -0.52 0.19 -0.10 -0.25 0.17 0.02 -0.00 -0.01 0.03 0.01 -0.00 0.04 0.02 0.01 0.04 -0.01 -0.02 0.05 -0.58 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.12 0.21 0.21 -0.00 0.00 0.00 0.26 -0.16 -0.21 0.12 -0.07 -0.10 -0.10 0.08 0.10 -0.25 0.14 0.19 0.07 -0.19 -0.18 0.01 0.00 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.43 0.10 0.21 0.01 -0.16 -0.13 -0.08 0.12 0.12 0.37 -0.09 -0.20 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.22 -0.12 -0.00 0.00 0.00 0.19 0.08 -0.00 0.32 0.21 0.07 -0.29 -0.18 -0.05 -0.15 -0.09 -0.02 0.12 0.18 0.11 0.01 -0.00 -0.00 -0.03 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 0.01 -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 -0.05 0.18 0.16 -0.43 -0.19 -0.03 0.37 0.19 0.03 -0.05 -0.15 -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 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.06 -0.26 0.05 -0.04 0.09 0.16 -0.17 0.01 -0.13 -0.03 -0.00 -0.02 0.03 0.02 -0.02 -0.00 0.01 0.03 -0.19 0.56 -0.10 -0.36 -0.26 0.26 0.38 0.01 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.00 -0.00 -0.01 -0.14 0.59 -0.10 0.09 -0.19 -0.36 0.38 -0.03 0.29 -0.14 -0.00 -0.09 0.11 0.07 -0.08 -0.02 0.07 0.13 -0.08 0.22 -0.04 -0.15 -0.11 0.11 0.15 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 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.02 0.00 -0.00 -0.00 -0.04 0.16 -0.03 0.02 -0.05 -0.09 0.09 -0.01 0.07 0.50 0.00 0.30 -0.36 -0.24 0.28 0.08 -0.27 -0.48 -0.04 0.10 -0.02 -0.06 -0.04 0.04 0.06 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.96 -0.24 0.00 -0.02 -0.03 0.00 0.00 -0.00 0.01 -0.02 -0.04 0.05 -0.00 0.03 0.02 0.00 0.01 -0.03 -0.02 0.02 0.01 -0.02 -0.04 0.00 -0.01 0.00 -0.04 -0.03 0.03 0.03 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.07 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 0.03 -0.01 -0.01 0.02 0.05 0.05 -0.22 0.04 0.01 -0.03 -0.07 0.20 -0.01 0.15 -0.07 0.00 -0.04 -0.04 -0.03 0.04 0.00 -0.01 -0.01 -0.22 0.62 -0.10 0.45 0.30 -0.32 -0.14 -0.02 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.05 0.02 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.06 -0.02 -0.01 0.02 0.04 -0.12 0.57 -0.10 -0.03 0.07 0.18 -0.48 0.02 -0.36 0.03 0.00 0.02 0.01 0.01 -0.01 -0.01 0.02 0.04 -0.06 0.14 -0.02 0.26 0.19 -0.20 0.20 0.00 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.03 0.01 0.01 -0.08 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 0.03 0.05 0.04 -0.18 0.03 0.02 -0.04 -0.08 0.14 -0.00 0.10 -0.27 0.00 -0.16 -0.15 -0.11 0.13 0.03 -0.06 -0.11 0.08 -0.28 0.04 0.20 0.15 -0.16 0.63 0.03 0.42 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.03 -0.04 -0.03 -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 0.01 -0.00 -0.01 0.01 0.03 0.04 -0.17 0.03 0.05 -0.09 -0.19 0.04 0.00 0.03 0.60 -0.01 0.36 0.28 0.19 -0.23 -0.07 0.17 0.30 0.02 -0.07 0.01 0.12 0.09 -0.10 0.25 0.01 0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.08 -0.02 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.04 0.15 -0.04 -0.18 0.34 0.69 0.39 -0.03 0.27 0.09 -0.00 0.06 0.19 0.13 -0.15 0.02 -0.07 -0.12 0.01 -0.02 0.00 0.04 0.03 -0.03 0.08 0.00 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.04 -0.00 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.02 -0.01 0.04 -0.01 -0.06 0.10 0.21 0.12 -0.01 0.08 0.10 -0.00 0.04 -0.45 -0.31 0.33 -0.10 0.35 0.60 0.00 -0.01 0.00 -0.02 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.04 -0.07 -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 0.03 -0.01 -0.20 0.44 0.86 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.07 -0.05 0.05 -0.04 -0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 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 -0.04 -0.06 -0.03 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.49 0.67 0.37 0.04 -0.05 -0.05 0.17 -0.26 -0.26 0.03 0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 0.03 -0.05 -0.05 -0.00 0.00 0.00 0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.08 0.04 -0.38 0.54 0.56 0.01 -0.01 -0.01 -0.26 -0.36 -0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.04 -0.05 -0.05 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.21 0.29 0.16 -0.02 0.03 0.03 -0.39 0.57 0.58 0.07 0.10 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.00 0.01 0.01 -0.04 -0.06 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.05 -0.03 -0.21 0.30 0.32 0.05 -0.08 -0.08 0.46 0.63 0.36 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.02 -0.08 -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 -0.09 0.11 0.18 -0.19 0.84 0.45 -0.00 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.04 -0.07 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.38 0.46 0.77 0.04 -0.19 -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 -0.02 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.52 -0.23 0.82 -0.00 0.00 -0.00 -0.03 0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.45 -0.45 0.77 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 296.11658 0.99992 0.01093 0.00706 -0.01124 0.99888 0.04603 -0.00655 -0.0461 0.99892 asymmetric 1 0.03086 0.00780 0.00710 0.64306 0.16248 0.14791 844416.2 41.15 57.27 65.05 91.76 121.36 146.16 176.99 184.72 246.84 282.44 318.23 359.18 391.94 416.79 426.39 449.70 474.12 482.28 495.83 544.87 558.93 584.49 591.91 616.60 639.35 668.80 698.26 784.97 796.10 878.45 923.63 935.05 943.41 990.60 1046.60 1053.95 1116.05 1173.81 1193.84 1219.65 1244.15 1303.70 1311.97 1351.98 1362.99 1368.82 1388.53 1391.07 1406.52 1417.14 1418.82 1476.26 1483.39 1508.40 1522.34 1534.27 1570.46 1571.35 1622.46 1624.33 1690.57 1708.84 1712.01 1759.62 1775.52 1807.58 1818.32 1834.54 1864.34 1892.14 1899.74 1942.12 1956.69 1988.16 2005.58 2019.23 2023.42 2031.08 2055.24 2065.16 2114.31 2127.69 2137.07 2141.36 2167.60 2176.23 2177.73 2190.88 2210.71 2217.41 2335.11 2336.80 4344.23 4351.68 4367.48 4398.75 4437.44 4442.16 4447.75 4453.58 4465.66 4470.49 4489.78 4587.99 4596.83 4612.48 4617.62 4707.47 4719.73 4889.23 5470.21 0.321621 0.340625 0.341569 0.273746 -1319.649279 -1319.630275 -1319.629331 -1319.697154 213.745 74.121 142.746 0.000 0.000 0.000 0.889 2.981 42.954 0.889 2.981 34.297 211.968 68.159 65.496 1 0.593 1.984 5.924 2 0.594 1.981 5.269 3 0.595 1.979 5.016 4 0.597 1.972 4.337 5 0.601 1.960 3.787 6 0.604 1.948 3.424 7 0.610 1.930 3.052 8 0.611 1.925 2.970 9 0.626 1.877 2.418 10 0.636 1.845 2.167 11 0.648 1.809 1.949 12 0.662 1.763 1.733 13 0.675 1.724 1.581 14 0.686 1.693 1.476 15 0.690 1.681 1.437 16 0.701 1.650 1.349 17 0.712 1.617 1.262 18 0.716 1.605 1.235 19 0.723 1.586 1.191 20 0.749 1.516 1.044 21 0.757 1.495 1.006 22 0.771 1.457 0.940 23 0.775 1.445 0.922 24 0.790 1.408 0.863 25 0.804 1.373 0.813 26 0.822 1.328 0.752 27 0.841 1.283 0.696 28 0.901 1.149 0.553 29 0.909 1.132 0.537 30 0.970 1.009 0.432 0.104983e+23 22.021119 50.705500 0.750822e+07 6.875537 15.831508 0.100000e+01 0.000000 0.000000 0.200285e+09 8.301648 19.115251 0.698127e+07 6.843934 15.758741 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0865 2.0171 1.1285 7.4539 -121.7936 -105.4881 -113.7288 -2.7572 -0.5450 13.1269 -8.1234 8.1820 -0.0586 -2.7572 -0.5450 13.1269 -103.3894 30.0875 23.4937 -28.6264 3.1728 0.6481 -12.1654 1.3784 34.7565 8.3430 -7712.2736 -1383.4294 -695.5730 57.1784 59.6694 -99.5656 144.7548 -67.2617 8.2064 -1434.4784 -1343.0432 -388.4605 61.3021 -54.6506 6.7505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.9708997 4.467E-9 1.067E-5 0.3216211 0.3406249 -1319.6302748 -1319.6293306 -1319.6971539 -3.736134,6.5086563,-2.7725223,5.8149523,2.4541156,8.0321248 C01 [X(C14H19Cl1N3O2)] -2.9193001 -0.0503229 -0.2742645 -0.9604684 0.2837307 -0.1965434 0.3164143 -0.2289468 0.0506486 -0.2301568 0.053845 -0.1504896 -0.6780462 0.1609178 -0.1787569 0.1013657 -0.8453133 -0.1919931 -0.2565666 -0.1835867 -1.1492846 -2.0692774 0.2611977 0.1768415 0.5769806 -0.7908291 0.0254341 0.196797 0.1630136 -0.6308894 -0.2686859 0.0584391 0.1097325 -0.1098236 -1.0487756 0.4794211 0.2939521 0.281785 -0.1231995 -0.1863508 0.2368564 -0.2737999 0.1541144 -0.1023997 0.2124186 -0.2844425 0.4187304 -0.8014352 -0.5422962 -0.2359311 -0.1240371 -0.265402 -0.8505743 -0.0477373 -0.1979699 -0.1135062 -0.5742609 0.1553064 0.0002511 0.0271173 0.0024575 0.209945 -0.0000347 -0.114105 0.0443496 0.1355706 0.4467644 -0.1580059 0.1960589 -0.0723701 0.3851471 0.2841294 0.2228334 0.2774658 0.8021296 1.1448725 0.1252835 -0.5003324 0.1384271 1.2344185 -0.3437315 -0.7804582 -0.3024152 0.6999167 0.0147159 0.0487556 -0.0380845 0.0431603 0.0534377 0.0166989 0.0243276 -0.0169505 0.0399219 0.0035908 -0.0131353 0.0229851 -0.020998 -0.0091082 -0.0010416 0.0476662 -0.0185392 0.0364801 0.0264945 -0.0049943 -0.0049798 -0.0087002 0.0667852 -0.042084 0.0023191 -0.0710466 -0.0006747 0.271011 0.0198181 0.0700735 0.1920852 0.8957901 -0.1807699 -0.030597 -0.3454168 0.4290426 1.4707685 -0.2923901 0.1337452 -0.4804001 0.3667479 0.047824 0.3900385 0.0199371 0.0632533 0.3514257 0.0359613 0.2417231 -0.0522257 0.3990877 -0.1237497 0.2972652 -0.0271917 0.681264 -0.1960372 -0.0131818 0.0320303 -0.0358704 -0.0300749 -0.0118552 -0.0390218 0.0336511 -0.1227662 -0.1767873 0.0270282 0.0666692 0.065016 -0.0999721 0.0336838 0.0805268 0.0009148 -0.0695268 -0.223869 0.0962492 0.0211649 0.1137026 -0.0884217 0.0700096 0.0217949 0.0620441 -0.092967 -0.2650416 0.012695 -0.043815 0.0058261 -0.0198651 0.053728 -0.0392841 0.0641419 -0.1313009 1.2943296 -0.4502805 0.3299743 -0.4772752 0.2177002 -0.070956 0.345588 -0.0790128 0.0816749 0.0180496 -0.0244444 -0.0265038 -0.077099 -0.0715016 0.0110322 0.0225985 0.0741249 -0.0063194 0.0658098 -0.0568883 -0.0618639 -0.0313821 0.0486116 0.0488471 0.0381056 0.0189359 -0.0009062 -0.0024621 -0.1243319 0.0414257 -0.0719612 -0.1276759 0.1029836 0.011898 0.0905457 0.0504752 0.0415772 -0.0249878 -0.1005123 -0.0532149 0.0224858 -0.0943075 -0.1181831 -0.0545651 -0.0816988 -0.0933694 0.0924029 0.0944561 0.0766918 0.0528223 -0.0104522 0.1316101 -0.0375579 -0.0257911 -0.0959516 0.046364 0.1256376 0.0758659 0.0488111 -0.041843 0.1301569 -0.0239421 0.0225698 -0.0061768 0.0812484 -0.1100673 0.0534512 -0.0602335 0.1009745 -0.1044098 0.1388224 -0.0127974 0.072384 -0.0686196 -0.0481819 -0.0684664 -0.0369817 -0.077596 -0.0716634 -0.1149953 -0.04504 -0.000199 -0.1383664 0.0144405 -0.138089 -0.0843507 0.0332098 0.049534 0.0723289 0.0306036 -0.0241969 0.0807512 -0.1159083 0.109116 -0.0422763 0.0821666 -0.1260592 0.0719703 -0.0331906 -0.0705041 0.0851014 0.1250359 0.05388 0.0533607 -0.0677208 0.0828423 -0.0695618 -0.0016881 0.3488008 -0.0765045 0.0520878 -0.070861 0.3348247 -0.023894 0.0595301 -0.042482 0.4385517 0.1851318 -0.0224877 0.0154884 -0.0095239 0.1222528 0.0099199 0.0059608 -0.0004756 0.2137887 0.1824979 0.0238193 -0.0225966 0.0085761 0.2098294 0.0007157 -0.0126025 0.0226508 0.1499929 0.0971716 0.0787977 -0.0087499 0.0795211 0.0172958 -0.0518407 -0.0108589 -0.0482718 0.1520056 0.0464295 -0.037114 -0.0859058 -0.0353592 0.0900691 -0.0527833 -0.0868993 -0.0560744 0.1320632 0.0575868 -0.0380321 -0.062223 -0.0267942 0.1029378 -0.052145 -0.0650346 -0.0537284 0.1307076 0.1022011 0.0577837 0.0027489 0.057141 0.0390634 -0.0493446 -0.0176552 -0.0445682 0.1557063 0.4628007 -0.1337566 0.1034251 -0.1179767 0.5658767 -0.1279653 0.1306226 -0.2053688 0.608508 293.0800842|-16.4525282|270.824697|26.4582992|8.6194866|222.1883691 0.000009613 0.000005081 -0.000031062 -0.000011454 -0.000000994 0.000009096 -0.000021061 -0.000007325 -0.000002608 -0.000006588 -0.000004103 -0.000009536 0.000011556 0.000010409 0.000013301 0.000008282 -0.000003617 0.000013800 0.000001883 -0.000000278 0.000006818 0.000003021 -0.000010177 0.000007104 -0.000005264 -0.000001397 -0.000009311 0.000000874 -0.000008947 0.000020335 0.000005519 0.000004887 0.000015119 0.000000906 0.000004720 0.000002918 0.000015079 0.000008686 -0.000003729 0.000008476 0.000001805 -0.000011386 -0.000000171 -0.000003260 0.000014690 -0.000009692 0.000001389 -0.000015553 -0.000021354 0.000007273 -0.000016194 0.000009952 0.000003935 -0.000023150 0.000009143 -0.000001091 -0.000013279 -0.000009639 0.000005557 -0.000028975 -0.000010859 -0.000000724 -0.000001479 0.000003801 0.000003298 -0.000007091 -0.000006611 -0.000002992 0.000007168 -0.000013448 -0.000005535 0.000014752 -0.000004222 -0.000003320 0.000014687 0.000005281 -0.000001367 0.000022498 0.000010355 -0.000001517 0.000015833 -0.000001224 -0.000007673 0.000019867 0.000004549 0.000001958 0.000001619 0.000009658 0.000006164 0.000009137 0.000008531 0.000001423 0.000010523 -0.000016540 -0.000008216 0.000008130 0.000014165 0.000002795 -0.000002207 0.000003011 -0.000001415 0.000017504 0.000004059 0.000005086 -0.000020339 -0.000006838 -0.000003603 -0.000007480 0.000002649 0.000008331 -0.000030736 -0.000005282 0.000000921 -0.000019572 -0.000000115 -0.000006169 0.000008787 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0765,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0764,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.3115000398 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474918572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.568642 0.000000 5.911140 2.776769 0.000000 6.653918 2.894290 2.350590 0.000000 7.318331 2.716459 3.022876 1.355584 0.000000 6.779708 4.779812 4.300105 2.202865 2.193939 0.000000 9.259119 2.443208 3.804410 3.201165 3.680763 4.978572 0.000000 8.120372 1.437377 2.368722 2.515681 3.013543 4.639337 1.550580 0.000000 6.673169 2.419816 1.411710 1.481335 2.491529 3.651309 2.635394 1.538366 0.000000 10.527165 2.921947 4.819634 4.613371 4.880675 6.409448 1.541271 2.480453 3.909714 0.000000 9.681396 2.911487 4.537063 3.124005 3.236573 4.306231 1.539972 2.575856 3.282572 2.504924 0.000000 9.110534 3.787771 4.268911 3.703440 4.579448 5.345639 1.538550 2.523793 3.025433 2.507308 2.518502 0.000000 6.286190 4.214926 3.347140 1.338066 2.151992 1.333270 4.150646 3.738009 2.562483 5.654405 3.839546 4.310825 0.000000 4.515302 4.115669 1.396216 2.881687 3.647684 4.310733 4.987656 3.674371 2.381536 6.124317 5.605564 5.198415 3.387332 0.000000 7.383352 4.010115 4.110991 2.159199 1.328123 1.337286 4.704882 4.258380 3.578412 5.965895 3.950366 5.446133 2.117164 4.409545 0.000000 4.021975 5.140983 2.417950 3.751247 4.774930 5.072303 5.522574 4.382889 3.081388 6.669265 6.292840 5.350410 3.986848 1.391012 5.449909 0.000000 4.022123 4.711672 2.390955 3.336214 3.701163 4.179409 5.944746 4.618225 3.360980 7.096917 6.307659 6.327673 3.642975 1.389699 4.186593 2.425013 0.000000 2.727581 6.434240 3.683912 4.765522 5.723842 5.631740 6.841567 5.738266 4.361703 8.039325 7.507015 6.589848 4.699500 2.402635 6.169654 1.392413 2.797844 0.000000 2.728214 6.097802 3.667983 4.450347 4.866505 4.847653 7.190733 5.922877 4.567371 8.400754 7.523632 7.410786 4.417181 2.404114 5.090915 2.800741 1.393373 2.431292 0.000000 1.764068 6.819159 4.147098 5.037761 5.743279 5.516359 7.557620 6.372294 4.950151 8.794132 8.034427 7.503375 4.870746 2.751240 5.997476 2.400641 2.398802 1.392522 1.391334 0.000000 8.198849 2.076277 2.488385 3.394764 3.991981 5.581885 2.151695 1.094231 2.091206 2.608820 3.491223 2.768828 4.572954 3.775714 5.258970 4.289203 4.878074 5.681362 6.140648 6.455905 0.000000 6.505298 3.379076 2.081278 2.051711 3.316967 3.934700 2.863654 2.192443 1.090253 4.202546 3.618209 2.656054 2.653570 2.623595 4.196971 2.807664 3.781824 4.043867 4.777404 4.861554 2.491673 0.000000 10.496674 3.314898 4.832438 5.103760 5.515266 7.073802 2.188872 2.715442 4.115307 1.094688 3.472470 2.750091 6.182645 6.120240 6.686361 6.529935 7.205149 7.912638 8.481502 8.770639 2.376412 4.307832 0.000000 10.837314 2.597444 4.984687 4.815836 4.790080 6.552871 2.189698 2.735535 4.240636 1.092253 2.762708 3.473318 5.956367 6.352948 5.895001 7.083682 7.176810 8.455625 8.536066 9.082037 2.954413 4.768493 1.772360 0.000000 11.374683 3.912575 5.798129 5.329159 5.598469 6.929346 2.172297 3.446786 4.764272 1.093273 2.729489 2.744425 6.227587 7.055497 6.554079 7.529289 8.037725 8.875700 9.314733 9.666821 3.625277 4.925552 1.769307 1.769182 0.000000 10.640855 3.872883 5.574859 4.143020 4.260605 5.102342 2.160913 3.505835 4.284799 2.677223 1.093287 2.783115 4.699330 6.633214 4.825913 7.230047 7.373004 8.435656 8.563090 9.019512 4.287378 4.473104 3.692752 3.019466 2.441593 0.000000 9.044044 3.383885 4.417990 2.558241 2.806805 3.380230 2.204293 2.931403 3.096812 3.478371 1.092416 2.745602 2.958230 5.269699 3.261781 5.911523 5.886198 7.010432 6.993957 7.473692 3.923428 3.311588 4.345784 3.803247 3.712130 1.756312 0.000000 9.934097 2.556536 4.656232 3.309103 2.972923 4.386083 2.191375 2.798840 3.607448 2.797675 1.092539 3.482470 4.156658 5.786355 3.706146 6.671073 6.314539 7.883900 7.587676 8.268719 3.760023 4.207693 3.807313 2.610059 3.139979 1.764029 1.776146 0.000000 8.954176 4.082000 4.196102 4.216242 5.190653 6.045213 2.191537 2.716577 3.196753 2.802923 3.484636 1.094815 4.889502 5.088532 6.162705 5.057373 6.348623 6.313020 7.393248 7.357677 2.518284 2.701431 2.598268 3.802946 3.164189 3.797586 3.755981 4.343459 0.000000 8.414652 4.148976 4.123540 3.225698 4.273852 4.623016 2.197457 2.871420 2.804592 3.477971 2.744101 1.093677 3.536863 4.815891 4.959097 4.878825 5.889752 6.001776 6.855172 6.883032 3.282891 2.201506 3.789925 4.343165 3.726501 3.109354 2.517221 3.750039 1.774580 0.000000 10.101924 4.594685 5.352202 4.607619 5.384034 6.028111 2.165499 3.470539 4.084240 2.690289 2.785665 1.093091 5.098917 6.279884 6.146355 6.395531 7.388999 7.598976 8.457914 8.530030 3.708074 3.708512 3.009969 3.710765 2.470297 2.603863 3.102685 3.799224 1.767670 1.761159 0.000000 8.377781 0.965648 2.625150 3.426559 3.254098 5.348139 3.226016 1.974648 2.763015 3.520721 3.865895 4.454782 4.760289 3.948798 4.557744 5.012570 4.497858 6.286195 5.883861 6.633138 2.180170 3.740817 3.666432 3.136231 4.575674 4.811743 4.312674 3.501801 4.551185 4.833241 5.317324 0.000000 5.935269 4.922383 3.672978 2.118112 3.183966 2.160075 4.493908 4.172938 2.885542 6.030021 4.368733 4.277670 1.078736 3.487723 3.169651 3.694825 3.923679 4.278256 4.484435 4.624383 4.855855 2.550320 6.454206 6.494860 6.546934 5.125216 3.464812 4.889451 4.749161 3.338544 5.038338 5.436395 0.000000 8.069204 4.573955 4.985533 3.191957 2.114461 2.162258 5.466729 5.066890 4.551687 6.594962 4.553266 6.340053 3.168889 5.296591 1.079092 6.411511 4.893482 7.077147 5.739536 6.766758 6.080885 5.241385 7.381126 6.380720 7.145396 5.344043 3.959841 4.103111 7.099807 5.919140 6.974175 5.086712 4.194426 0.000000 4.881285 5.135174 2.656078 4.005840 5.160116 5.552510 5.142339 4.147824 3.044653 6.204225 6.097962 4.758511 4.328067 2.151304 5.946671 1.083532 3.403621 2.153829 3.884178 3.388215 3.879063 2.510589 5.950085 6.744006 7.012300 6.949718 5.808410 6.601887 4.301808 4.364764 5.766015 5.053039 3.926417 6.960825 0.000000 4.886514 4.335375 2.603873 3.279590 3.230469 4.014936 5.905543 4.566785 3.518361 6.983053 6.112544 6.534169 3.741610 2.144398 3.705437 3.400071 1.083353 3.881052 2.158553 3.388984 4.950990 4.192551 7.188809 6.905812 7.937546 7.198188 5.749924 5.936874 6.666157 6.178778 7.570385 4.099005 4.290879 4.241894 4.288123 0.000000 2.865797 7.287456 4.566399 5.608766 6.663503 6.441485 7.454071 6.457841 5.126711 8.630426 8.191046 7.004635 5.455476 3.388267 7.090293 2.152951 3.880402 1.082594 3.409841 2.154808 6.312251 4.628343 8.430767 9.141157 9.413743 9.055934 7.686052 8.665863 6.633380 6.391948 7.956956 7.158356 4.867990 8.028619 2.487815 4.963629 0.000000 2.869012 6.754367 4.542504 5.126539 5.319696 5.186729 8.011603 6.744130 5.431871 9.217003 8.214312 8.327661 5.016201 3.389337 5.360243 3.883313 2.154243 3.410675 1.082592 2.154717 7.030738 5.730587 9.356488 9.270284 10.133748 9.261280 7.655310 8.181157 8.375986 7.759908 9.362348 6.524178 5.181389 5.837404 4.966751 2.495550 4.301360 0.000000 7.919255 1.973558 3.057738 2.054738 1.026159 3.204069 3.492474 2.723219 2.681327 4.432249 3.159116 4.661587 3.112396 3.958022 2.168857 5.173734 4.060978 6.231238 5.344494 6.283474 3.658846 3.674572 5.057548 4.147781 5.222853 4.192300 3.078974 2.637439 5.217605 4.594988 5.452596 2.476467 4.092577 2.626530 5.496086 3.455194 7.192794 5.791463 0.000000 C14H19ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.682,-.2332,-.4303;-2.5979,-.1923,1.7753;-.0175,-.8677,1.0032;-.8687,.922,-.2607;-1.2469,1.8689,.6326;-.3002,2.8944,-1.0601;-3.5592,-.8081,-.3848;-2.3456,-.9366,.5718;-.9696,-.5295,.0173;-4.7403,-1.5233,.3001;-3.956,.6548,-.6567;-3.2458,-1.5183,-1.7131;-.2793,1.5775,-1.2673;1.3219,-.7209,.6372;-.9098,3.0469,.1204;1.9044,-1.6041,-.2658;2.0549,.3042,1.2229;3.2485,-1.454,-.5969;3.402,.4553,.9005;3.9794,-.4242,-.01;-2.2273,-1.9964,.8168;-.7567,-1.0117,-.937;-4.5085,-2.5763,.489;-4.9926,-1.0519,1.2525;-5.6235,-1.4832,-.343;-4.8905,.6728,-1.2238;-3.2118,1.1882,-1.2526;-4.1223,1.2052,.2723;-2.8966,-2.5429,-1.5486;-2.4888,-.9857,-2.2957;-4.1506,-1.568,-2.3244;-2.152,-.6283,2.5126;.1411,1.0632,-2.1172;-1.1195,3.9795,.6212;1.3187,-2.4047,-.7017;1.5749,.9742,1.926;3.7193,-2.1336,-1.2959;3.9875,1.2475,1.3494;-1.7935,1.5806,1.4519; 0.6430567 0.1624830 0.1479144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089969398 -1319.97089969390 0.000000000080 -1319.97089969 2 1.315152728099e+03 -6.589216589079e+03 2.195832686750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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. PT1021.200S 2024-12-24T00:05:37.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20654 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97821 -0.93589 -0.91134 -0.86025 -0.84234 -0.79685 -0.78365 -0.74290 -0.72124 -0.70592 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57782 -0.57253 -0.56075 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49860 -0.49205 -0.47679 -0.46819 -0.45454 -0.44804 -0.44234 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38514 -0.37753 -0.37072 -0.35938 -0.35613 -0.35213 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04556 0.04675 0.05244 0.05739 0.06072 0.06345 0.06498 0.06744 0.07157 0.07551 0.08229 0.08276 0.09020 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11385 0.11772 0.12086 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14341 0.14659 0.14913 0.15025 0.15416 0.16041 0.16182 0.16538 0.17067 0.17288 0.17579 0.17881 0.18223 0.18614 0.18675 0.19038 0.19134 0.19361 0.19707 0.19830 0.19911 0.20758 0.20801 0.21081 0.21418 0.21766 0.21858 0.22012 0.22529 0.22588 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24926 0.25248 0.25359 0.26088 0.26132 0.26592 0.26755 0.27017 0.27826 0.28094 0.28569 0.28609 0.29308 0.29417 0.30140 0.30336 0.30871 0.31254 0.32299 0.32595 0.32653 0.33189 0.33658 0.34086 0.34232 0.34449 0.35304 0.35873 0.36140 0.36593 0.37658 0.38135 0.39069 0.40202 0.40905 0.41223 0.41946 0.42623 0.43663 0.44471 0.44907 0.45451 0.45998 0.46276 0.47190 0.48189 0.49408 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54482 0.54971 0.55441 0.56170 0.56363 0.57718 0.58037 0.58474 0.59272 0.59492 0.59817 0.60213 0.60561 0.61552 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65752 0.66200 0.66757 0.67195 0.67872 0.68549 0.68972 0.69762 0.70124 0.70333 0.70608 0.71254 0.71458 0.71895 0.72279 0.72757 0.73462 0.74181 0.74669 0.75877 0.76594 0.77500 0.78082 0.79144 0.79939 0.81382 0.81799 0.82306 0.83105 0.83718 0.84216 0.84666 0.85181 0.85666 0.85975 0.86397 0.86716 0.88032 0.88737 0.90120 0.90169 0.92080 0.92485 0.93248 0.94174 0.94556 0.95028 0.96066 0.97292 0.98349 0.99479 0.99893 1.00933 1.02369 1.03492 1.03951 1.04696 1.05196 1.06277 1.07005 1.08722 1.09675 1.10835 1.12309 1.13779 1.14250 1.15075 1.16916 1.18656 1.19003 1.19659 1.20725 1.21908 1.22958 1.24450 1.24899 1.27453 1.28486 1.29758 1.30178 1.31133 1.32622 1.34555 1.36083 1.37508 1.38726 1.39912 1.41299 1.43799 1.44159 1.45889 1.47071 1.47745 1.48470 1.49573 1.49836 1.50111 1.51194 1.51799 1.53272 1.53652 1.54141 1.55617 1.56108 1.56461 1.58551 1.58751 1.59796 1.60575 1.61063 1.61426 1.63087 1.63350 1.64645 1.65130 1.65759 1.67379 1.68336 1.68474 1.68886 1.70097 1.70633 1.71097 1.71865 1.73194 1.73525 1.73970 1.74641 1.75535 1.75727 1.76516 1.77787 1.79558 1.81185 1.82757 1.83072 1.83572 1.84047 1.84908 1.85763 1.88825 1.89405 1.89763 1.90401 1.91360 1.92443 1.93260 1.94743 1.95949 1.96967 1.98640 1.99742 2.01052 2.02093 2.03057 2.04563 2.04856 2.05420 2.06106 2.07294 2.07950 2.08891 2.10210 2.11417 2.13199 2.14892 2.17003 2.18536 2.19322 2.20849 2.22492 2.23823 2.24954 2.26688 2.26901 2.27994 2.28595 2.29085 2.30314 2.31692 2.36217 2.38418 2.39155 2.40209 2.41632 2.42751 2.42875 2.43611 2.44107 2.45731 2.47964 2.49189 2.51824 2.52478 2.52916 2.53112 2.53370 2.54048 2.55213 2.57492 2.59535 2.60018 2.60286 2.61843 2.62285 2.62714 2.64664 2.65071 2.66757 2.67338 2.68275 2.69029 2.70634 2.71741 2.72991 2.73754 2.74936 2.75453 2.76802 2.77137 2.77276 2.78258 2.78459 2.81144 2.81378 2.82358 2.83965 2.84776 2.86295 2.86714 2.87720 2.88421 2.90690 2.92280 2.92485 2.94163 2.94819 2.98224 2.98943 3.01413 3.02155 3.03790 3.06876 3.07807 3.08260 3.11165 3.12173 3.14680 3.15991 3.16522 3.18506 3.20103 3.20526 3.25399 3.26458 3.28291 3.28590 3.31711 3.34069 3.35996 3.39179 3.43114 3.48812 3.49664 3.60487 3.61617 3.63433 3.65503 3.69266 3.76342 3.76544 3.77685 3.78283 3.79005 3.79565 3.82259 3.83014 3.84899 3.88070 3.89431 3.90396 3.93743 3.95169 3.97374 4.04282 4.12567 4.13103 4.14213 4.14988 4.22478 4.27721 4.29060 4.33356 4.46230 4.74204 4.81647 4.82216 5.09490 5.18306 5.19072 5.42101 5.42751 5.43742 5.64493 5.78342 9.76878 23.55317 23.74938 23.79157 23.81032 23.88054 23.89120 23.91435 23.94771 23.97676 23.98213 24.00115 24.02951 24.07770 24.16122 25.82961 26.11689 26.60339 35.45472 35.48900 35.65718 49.93905 49.96468 215.76042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336020 -0.351229 0.005844 0.469718 -0.416297 -0.112038 0.582290 0.491891 -1.216628 -0.600597 -0.672733 -0.608795 0.000793 -0.249032 -0.018172 0.118992 -0.289460 -0.608549 -0.577482 0.832145 0.209727 0.251335 0.152856 0.162301 0.160808 0.172155 0.163314 0.176671 0.166521 0.149617 0.171444 0.323962 0.234697 0.225440 0.177010 0.175244 0.189928 0.189173 0.431117 1.00000 -7.0865 2.0171 1.1285 7.4539 -121.7936 -105.4881 -113.7288 -2.7572 -0.5450 13.1269 -8.1234 8.1820 -0.0586 -2.7572 -0.5450 13.1269 -103.3894 30.0875 23.4937 -28.6264 3.1728 0.6481 -12.1654 1.3784 34.7565 8.3430 -7712.2738 -1383.4294 -695.5730 57.1784 59.6695 -99.5656 144.7548 -67.2617 8.2064 -1434.4784 -1343.0432 -388.4605 61.3021 -54.6506 6.7505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction triadimenol_RR CONF27 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9708997 RMSD=3.935e-09 Dipole=-2.9193,-0.0503233,-0.2742645 Quadrupole=-3.7361347,6.5086568,-2.7725221,5.8149518,2.4541146,8.0321245 PG=C01 [X(C14H19Cl1N3O2)] 0 5.4811944551 -1.313414361 0.3226108649 0 -2.6150591996 0.6186213543 -1.7119735511 0 0.0913809602 0.6587829356 -1.092284655 0 -1.1371922445 -0.6362887042 0.4369859228 0 -1.8065735776 -1.5564882134 -0.2997420643 0 -1.0764501354 -2.5592617058 1.5098798748 0 -3.2506570457 1.7664170922 0.3490566925 0 -2.1036923732 1.42341497 -0.6363971881 0 -0.8590014025 0.7343674145 -0.0511383957 0 -4.2324273222 2.6770862871 -0.4140449743 0 -4.0106939106 0.5208177746 0.8413368378 0 -2.6826028622 2.5392033408 1.552074634 0 -0.689931502 -1.2832840264 1.5194721109 0 1.3602525312 0.2015022724 -0.7313432488 0 -1.7706816475 -2.6995523189 0.3755546389 0 2.2095129546 1.0063599053 0.0209042872 0 1.7555879269 -1.0561146586 -1.1710847415 0 3.4800580545 0.5398295656 0.3478286423 0 3.0283077401 -1.525522638 -0.8527648577 0 3.871945012 -0.7218057385 -0.0924190559 0 -1.718447882 2.365708681 -1.0376577924 0 -0.4701966031 1.2663008116 0.8174982946 0 -3.7366524817 3.5894279063 -0.760717691 0 -4.6560158994 2.1665688 -1.2817780713 0 -5.0557545365 2.97024677 0.2427926739 0 -4.8817753436 0.8385929968 1.4205705353 0 -3.4050456104 -0.1090723052 1.4969299125 0 -4.3716330547 -0.0852161921 0.007018836 0 -2.0803273554 3.3955244711 1.2317640355 0 -2.0651832249 1.9046452091 2.1941478035 0 -3.5043653763 2.9193166605 2.1645019232 0 -2.1108665312 0.8093996457 -2.5131408254 0 -0.0989264524 -0.7921888422 2.2765778552 0 -2.2519014269 -3.598338937 0.0219311106 0 1.8868506891 1.9891917032 0.343351404 0 1.0737239247 -1.6586892775 -1.7589776321 0 4.1553954013 1.1535080122 0.9303466065 0 3.3522651614 -2.5021622426 -1.1892645944 0 -2.3009026948 -1.2449341521 -1.1432916369 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0764,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimenol_RR CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.3115000398 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474918572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.568642 0.000000 5.911140 2.776769 0.000000 6.653918 2.894290 2.350590 0.000000 7.318331 2.716459 3.022876 1.355584 0.000000 6.779708 4.779812 4.300105 2.202865 2.193939 0.000000 9.259119 2.443208 3.804410 3.201165 3.680763 4.978572 0.000000 8.120372 1.437377 2.368722 2.515681 3.013543 4.639337 1.550580 0.000000 6.673169 2.419816 1.411710 1.481335 2.491529 3.651309 2.635394 1.538366 0.000000 10.527165 2.921947 4.819634 4.613371 4.880675 6.409448 1.541271 2.480453 3.909714 0.000000 9.681396 2.911487 4.537063 3.124005 3.236573 4.306231 1.539972 2.575856 3.282572 2.504924 0.000000 9.110534 3.787771 4.268911 3.703440 4.579448 5.345639 1.538550 2.523793 3.025433 2.507308 2.518502 0.000000 6.286190 4.214926 3.347140 1.338066 2.151992 1.333270 4.150646 3.738009 2.562483 5.654405 3.839546 4.310825 0.000000 4.515302 4.115669 1.396216 2.881687 3.647684 4.310733 4.987656 3.674371 2.381536 6.124317 5.605564 5.198415 3.387332 0.000000 7.383352 4.010115 4.110991 2.159199 1.328123 1.337286 4.704882 4.258380 3.578412 5.965895 3.950366 5.446133 2.117164 4.409545 0.000000 4.021975 5.140983 2.417950 3.751247 4.774930 5.072303 5.522574 4.382889 3.081388 6.669265 6.292840 5.350410 3.986848 1.391012 5.449909 0.000000 4.022123 4.711672 2.390955 3.336214 3.701163 4.179409 5.944746 4.618225 3.360980 7.096917 6.307659 6.327673 3.642975 1.389699 4.186593 2.425013 0.000000 2.727581 6.434240 3.683912 4.765522 5.723842 5.631740 6.841567 5.738266 4.361703 8.039325 7.507015 6.589848 4.699500 2.402635 6.169654 1.392413 2.797844 0.000000 2.728214 6.097802 3.667983 4.450347 4.866505 4.847653 7.190733 5.922877 4.567371 8.400754 7.523632 7.410786 4.417181 2.404114 5.090915 2.800741 1.393373 2.431292 0.000000 1.764068 6.819159 4.147098 5.037761 5.743279 5.516359 7.557620 6.372294 4.950151 8.794132 8.034427 7.503375 4.870746 2.751240 5.997476 2.400641 2.398802 1.392522 1.391334 0.000000 8.198849 2.076277 2.488385 3.394764 3.991981 5.581885 2.151695 1.094231 2.091206 2.608820 3.491223 2.768828 4.572954 3.775714 5.258970 4.289203 4.878074 5.681362 6.140648 6.455905 0.000000 6.505298 3.379076 2.081278 2.051711 3.316967 3.934700 2.863654 2.192443 1.090253 4.202546 3.618209 2.656054 2.653570 2.623595 4.196971 2.807664 3.781824 4.043867 4.777404 4.861554 2.491673 0.000000 10.496674 3.314898 4.832438 5.103760 5.515266 7.073802 2.188872 2.715442 4.115307 1.094688 3.472470 2.750091 6.182645 6.120240 6.686361 6.529935 7.205149 7.912638 8.481502 8.770639 2.376412 4.307832 0.000000 10.837314 2.597444 4.984687 4.815836 4.790080 6.552871 2.189698 2.735535 4.240636 1.092253 2.762708 3.473318 5.956367 6.352948 5.895001 7.083682 7.176810 8.455625 8.536066 9.082037 2.954413 4.768493 1.772360 0.000000 11.374683 3.912575 5.798129 5.329159 5.598469 6.929346 2.172297 3.446786 4.764272 1.093273 2.729489 2.744425 6.227587 7.055497 6.554079 7.529289 8.037725 8.875700 9.314733 9.666821 3.625277 4.925552 1.769307 1.769182 0.000000 10.640855 3.872883 5.574859 4.143020 4.260605 5.102342 2.160913 3.505835 4.284799 2.677223 1.093287 2.783115 4.699330 6.633214 4.825913 7.230047 7.373004 8.435656 8.563090 9.019512 4.287378 4.473104 3.692752 3.019466 2.441593 0.000000 9.044044 3.383885 4.417990 2.558241 2.806805 3.380230 2.204293 2.931403 3.096812 3.478371 1.092416 2.745602 2.958230 5.269699 3.261781 5.911523 5.886198 7.010432 6.993957 7.473692 3.923428 3.311588 4.345784 3.803247 3.712130 1.756312 0.000000 9.934097 2.556536 4.656232 3.309103 2.972923 4.386083 2.191375 2.798840 3.607448 2.797675 1.092539 3.482470 4.156658 5.786355 3.706146 6.671073 6.314539 7.883900 7.587676 8.268719 3.760023 4.207693 3.807313 2.610059 3.139979 1.764029 1.776146 0.000000 8.954176 4.082000 4.196102 4.216242 5.190653 6.045213 2.191537 2.716577 3.196753 2.802923 3.484636 1.094815 4.889502 5.088532 6.162705 5.057373 6.348623 6.313020 7.393248 7.357677 2.518284 2.701431 2.598268 3.802946 3.164189 3.797586 3.755981 4.343459 0.000000 8.414652 4.148976 4.123540 3.225698 4.273852 4.623016 2.197457 2.871420 2.804592 3.477971 2.744101 1.093677 3.536863 4.815891 4.959097 4.878825 5.889752 6.001776 6.855172 6.883032 3.282891 2.201506 3.789925 4.343165 3.726501 3.109354 2.517221 3.750039 1.774580 0.000000 10.101924 4.594685 5.352202 4.607619 5.384034 6.028111 2.165499 3.470539 4.084240 2.690289 2.785665 1.093091 5.098917 6.279884 6.146355 6.395531 7.388999 7.598976 8.457914 8.530030 3.708074 3.708512 3.009969 3.710765 2.470297 2.603863 3.102685 3.799224 1.767670 1.761159 0.000000 8.377781 0.965648 2.625150 3.426559 3.254098 5.348139 3.226016 1.974648 2.763015 3.520721 3.865895 4.454782 4.760289 3.948798 4.557744 5.012570 4.497858 6.286195 5.883861 6.633138 2.180170 3.740817 3.666432 3.136231 4.575674 4.811743 4.312674 3.501801 4.551185 4.833241 5.317324 0.000000 5.935269 4.922383 3.672978 2.118112 3.183966 2.160075 4.493908 4.172938 2.885542 6.030021 4.368733 4.277670 1.078736 3.487723 3.169651 3.694825 3.923679 4.278256 4.484435 4.624383 4.855855 2.550320 6.454206 6.494860 6.546934 5.125216 3.464812 4.889451 4.749161 3.338544 5.038338 5.436395 0.000000 8.069204 4.573955 4.985533 3.191957 2.114461 2.162258 5.466729 5.066890 4.551687 6.594962 4.553266 6.340053 3.168889 5.296591 1.079092 6.411511 4.893482 7.077147 5.739536 6.766758 6.080885 5.241385 7.381126 6.380720 7.145396 5.344043 3.959841 4.103111 7.099807 5.919140 6.974175 5.086712 4.194426 0.000000 4.881285 5.135174 2.656078 4.005840 5.160116 5.552510 5.142339 4.147824 3.044653 6.204225 6.097962 4.758511 4.328067 2.151304 5.946671 1.083532 3.403621 2.153829 3.884178 3.388215 3.879063 2.510589 5.950085 6.744006 7.012300 6.949718 5.808410 6.601887 4.301808 4.364764 5.766015 5.053039 3.926417 6.960825 0.000000 4.886514 4.335375 2.603873 3.279590 3.230469 4.014936 5.905543 4.566785 3.518361 6.983053 6.112544 6.534169 3.741610 2.144398 3.705437 3.400071 1.083353 3.881052 2.158553 3.388984 4.950990 4.192551 7.188809 6.905812 7.937546 7.198188 5.749924 5.936874 6.666157 6.178778 7.570385 4.099005 4.290879 4.241894 4.288123 0.000000 2.865797 7.287456 4.566399 5.608766 6.663503 6.441485 7.454071 6.457841 5.126711 8.630426 8.191046 7.004635 5.455476 3.388267 7.090293 2.152951 3.880402 1.082594 3.409841 2.154808 6.312251 4.628343 8.430767 9.141157 9.413743 9.055934 7.686052 8.665863 6.633380 6.391948 7.956956 7.158356 4.867990 8.028619 2.487815 4.963629 0.000000 2.869012 6.754367 4.542504 5.126539 5.319696 5.186729 8.011603 6.744130 5.431871 9.217003 8.214312 8.327661 5.016201 3.389337 5.360243 3.883313 2.154243 3.410675 1.082592 2.154717 7.030738 5.730587 9.356488 9.270284 10.133748 9.261280 7.655310 8.181157 8.375986 7.759908 9.362348 6.524178 5.181389 5.837404 4.966751 2.495550 4.301360 0.000000 7.919255 1.973558 3.057738 2.054738 1.026159 3.204069 3.492474 2.723219 2.681327 4.432249 3.159116 4.661587 3.112396 3.958022 2.168857 5.173734 4.060978 6.231238 5.344494 6.283474 3.658846 3.674572 5.057548 4.147781 5.222853 4.192300 3.078974 2.637439 5.217605 4.594988 5.452596 2.476467 4.092577 2.626530 5.496086 3.455194 7.192794 5.791463 0.000000 C14H19ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.682,-.2332,-.4303;-2.5979,-.1923,1.7753;-.0175,-.8677,1.0032;-.8687,.922,-.2607;-1.2469,1.8689,.6326;-.3002,2.8944,-1.0601;-3.5592,-.8081,-.3848;-2.3456,-.9366,.5718;-.9696,-.5295,.0173;-4.7403,-1.5233,.3001;-3.956,.6548,-.6567;-3.2458,-1.5183,-1.7131;-.2793,1.5775,-1.2673;1.3219,-.7209,.6372;-.9098,3.0469,.1204;1.9044,-1.6041,-.2658;2.0549,.3042,1.2229;3.2485,-1.454,-.5969;3.402,.4553,.9005;3.9794,-.4242,-.01;-2.2273,-1.9964,.8168;-.7567,-1.0117,-.937;-4.5085,-2.5763,.489;-4.9926,-1.0519,1.2525;-5.6235,-1.4832,-.343;-4.8905,.6728,-1.2238;-3.2118,1.1882,-1.2526;-4.1223,1.2052,.2723;-2.8966,-2.5429,-1.5486;-2.4888,-.9857,-2.2957;-4.1506,-1.568,-2.3244;-2.152,-.6283,2.5126;.1411,1.0632,-2.1172;-1.1195,3.9795,.6212;1.3187,-2.4047,-.7017;1.5749,.9742,1.926;3.7193,-2.1336,-1.2959;3.9875,1.2475,1.3494;-1.7935,1.5806,1.4519; 0.6430567 0.1624830 0.1479144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089969398 -1319.97089969 1 1.315152727783e+03 -6.589216587559e+03 2.195832685546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3116 287.56 0.0233 0.000 78 79 0.70504 -1319.81244965 2 Singlet-A 4.9186 252.07 0.0005 0.000 77 79 0.67395 78 80 -0.19136 3 Singlet-A 5.1027 242.98 0.0122 0.000 77 79 0.21004 77 81 0.32177 78 80 0.57747 78 81 -0.10040 4 Singlet-A 5.5884 221.86 0.0135 0.000 76 79 0.69069 78 81 -0.11261 5 Singlet-A 5.6261 220.37 0.1922 0.000 76 79 0.11447 77 80 -0.25022 78 80 0.13125 78 81 0.62731 6 Singlet-A 5.8784 210.91 0.0058 0.000 68 79 0.18783 69 79 0.28565 70 79 0.13879 72 79 -0.23676 74 79 0.38461 75 79 0.37051 7 Singlet-A 5.9955 206.80 0.0040 0.000 77 80 -0.10139 78 82 0.59419 78 83 -0.28171 78 84 -0.21725 8 Singlet-A 6.0276 205.69 0.0016 0.000 78 82 0.34707 78 83 0.37932 78 84 0.45752 9 Singlet-A 6.0656 204.41 0.0067 0.000 68 79 0.27506 69 79 0.38733 72 79 -0.26674 74 79 -0.30989 75 79 -0.30156 10 Singlet-A 6.3187 196.22 0.0077 0.000 73 79 -0.24268 78 83 0.41998 78 84 -0.35903 78 85 0.27625 78 87 0.11243 PT31805.400S 2024-12-24T01:13:35.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20654 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97821 -0.93589 -0.91134 -0.86025 -0.84234 -0.79685 -0.78365 -0.74290 -0.72124 -0.70592 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57782 -0.57253 -0.56075 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49860 -0.49205 -0.47679 -0.46819 -0.45454 -0.44804 -0.44234 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38514 -0.37753 -0.37072 -0.35938 -0.35613 -0.35213 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04556 0.04675 0.05244 0.05739 0.06072 0.06345 0.06498 0.06744 0.07157 0.07551 0.08229 0.08276 0.09020 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11385 0.11772 0.12086 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14341 0.14659 0.14913 0.15025 0.15416 0.16041 0.16182 0.16538 0.17067 0.17288 0.17579 0.17881 0.18223 0.18614 0.18675 0.19038 0.19134 0.19361 0.19707 0.19830 0.19911 0.20758 0.20801 0.21081 0.21418 0.21766 0.21858 0.22012 0.22529 0.22588 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24926 0.25248 0.25359 0.26088 0.26132 0.26592 0.26755 0.27017 0.27826 0.28094 0.28569 0.28609 0.29308 0.29417 0.30140 0.30336 0.30871 0.31254 0.32299 0.32595 0.32653 0.33189 0.33658 0.34086 0.34232 0.34449 0.35304 0.35873 0.36140 0.36593 0.37658 0.38135 0.39069 0.40202 0.40905 0.41223 0.41946 0.42623 0.43663 0.44471 0.44907 0.45451 0.45998 0.46276 0.47190 0.48189 0.49408 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54482 0.54971 0.55441 0.56170 0.56363 0.57718 0.58037 0.58474 0.59272 0.59492 0.59817 0.60213 0.60561 0.61552 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65752 0.66200 0.66757 0.67195 0.67872 0.68549 0.68972 0.69762 0.70124 0.70333 0.70608 0.71254 0.71458 0.71895 0.72279 0.72757 0.73462 0.74181 0.74669 0.75877 0.76594 0.77500 0.78082 0.79144 0.79939 0.81382 0.81799 0.82306 0.83105 0.83718 0.84216 0.84666 0.85181 0.85666 0.85975 0.86397 0.86716 0.88032 0.88737 0.90120 0.90169 0.92080 0.92485 0.93248 0.94174 0.94556 0.95028 0.96066 0.97292 0.98349 0.99479 0.99893 1.00933 1.02369 1.03492 1.03951 1.04696 1.05196 1.06277 1.07005 1.08722 1.09675 1.10835 1.12309 1.13779 1.14250 1.15075 1.16916 1.18656 1.19003 1.19659 1.20725 1.21908 1.22958 1.24450 1.24899 1.27453 1.28486 1.29758 1.30178 1.31133 1.32622 1.34555 1.36083 1.37508 1.38726 1.39912 1.41299 1.43799 1.44159 1.45889 1.47071 1.47745 1.48470 1.49573 1.49836 1.50111 1.51194 1.51799 1.53272 1.53652 1.54141 1.55617 1.56108 1.56461 1.58551 1.58751 1.59796 1.60575 1.61063 1.61426 1.63087 1.63350 1.64645 1.65130 1.65759 1.67379 1.68336 1.68474 1.68886 1.70097 1.70633 1.71097 1.71865 1.73194 1.73525 1.73970 1.74641 1.75535 1.75727 1.76516 1.77787 1.79558 1.81185 1.82757 1.83072 1.83572 1.84047 1.84908 1.85763 1.88825 1.89405 1.89763 1.90401 1.91360 1.92443 1.93260 1.94743 1.95949 1.96967 1.98640 1.99742 2.01052 2.02093 2.03057 2.04563 2.04856 2.05420 2.06106 2.07294 2.07950 2.08891 2.10210 2.11417 2.13199 2.14892 2.17003 2.18536 2.19322 2.20849 2.22492 2.23823 2.24954 2.26688 2.26901 2.27994 2.28595 2.29085 2.30314 2.31692 2.36217 2.38418 2.39155 2.40209 2.41632 2.42751 2.42875 2.43611 2.44107 2.45731 2.47964 2.49189 2.51824 2.52478 2.52916 2.53112 2.53370 2.54048 2.55213 2.57492 2.59535 2.60018 2.60286 2.61843 2.62285 2.62714 2.64664 2.65071 2.66757 2.67338 2.68275 2.69029 2.70634 2.71741 2.72991 2.73754 2.74936 2.75453 2.76802 2.77137 2.77276 2.78258 2.78459 2.81144 2.81378 2.82358 2.83965 2.84776 2.86295 2.86714 2.87720 2.88421 2.90690 2.92280 2.92485 2.94163 2.94819 2.98224 2.98943 3.01413 3.02155 3.03790 3.06876 3.07807 3.08260 3.11165 3.12173 3.14680 3.15991 3.16522 3.18506 3.20103 3.20526 3.25399 3.26458 3.28291 3.28590 3.31711 3.34069 3.35996 3.39179 3.43114 3.48812 3.49664 3.60487 3.61617 3.63433 3.65503 3.69266 3.76342 3.76544 3.77685 3.78283 3.79005 3.79565 3.82259 3.83014 3.84899 3.88070 3.89431 3.90396 3.93743 3.95169 3.97374 4.04282 4.12567 4.13103 4.14213 4.14988 4.22478 4.27721 4.29060 4.33356 4.46230 4.74204 4.81647 4.82216 5.09490 5.18306 5.19072 5.42101 5.42751 5.43742 5.64493 5.78342 9.76878 23.55317 23.74938 23.79157 23.81032 23.88054 23.89120 23.91435 23.94771 23.97676 23.98213 24.00115 24.02951 24.07770 24.16122 25.82961 26.11689 26.60339 35.45472 35.48900 35.65718 49.93905 49.96468 215.76042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336020 -0.351229 0.005844 0.469718 -0.416297 -0.112038 0.582290 0.491891 -1.216628 -0.600597 -0.672733 -0.608795 0.000793 -0.249032 -0.018172 0.118993 -0.289460 -0.608549 -0.577482 0.832145 0.209727 0.251335 0.152856 0.162301 0.160808 0.172155 0.163314 0.176671 0.166521 0.149617 0.171444 0.323962 0.234697 0.225440 0.177010 0.175244 0.189928 0.189173 0.431117 1.00000 -7.0865 2.0171 1.1285 7.4539 -121.7935 -105.4881 -113.7288 -2.7572 -0.5450 13.1269 -8.1234 8.1820 -0.0586 -2.7572 -0.5450 13.1269 -103.3894 30.0875 23.4937 -28.6264 3.1728 0.6482 -12.1654 1.3785 34.7565 8.3430 -7712.2739 -1383.4293 -695.5730 57.1784 59.6695 -99.5657 144.7548 -67.2617 8.2064 -1434.4784 -1343.0432 -388.4605 61.3021 -54.6506 6.7505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF27 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9708997 RMSD=5.717e-09 PG=C01 [X(C14H19Cl1N3O2)] 0 5.4811944551 -1.313414361 0.3226108649 0 -2.6150591996 0.6186213543 -1.7119735511 0 0.0913809602 0.6587829356 -1.092284655 0 -1.1371922445 -0.6362887042 0.4369859228 0 -1.8065735776 -1.5564882134 -0.2997420643 0 -1.0764501354 -2.5592617058 1.5098798748 0 -3.2506570457 1.7664170922 0.3490566925 0 -2.1036923732 1.42341497 -0.6363971881 0 -0.8590014025 0.7343674145 -0.0511383957 0 -4.2324273222 2.6770862871 -0.4140449743 0 -4.0106939106 0.5208177746 0.8413368378 0 -2.6826028622 2.5392033408 1.552074634 0 -0.689931502 -1.2832840264 1.5194721109 0 1.3602525312 0.2015022724 -0.7313432488 0 -1.7706816475 -2.6995523189 0.3755546389 0 2.2095129546 1.0063599053 0.0209042872 0 1.7555879269 -1.0561146586 -1.1710847415 0 3.4800580545 0.5398295656 0.3478286423 0 3.0283077401 -1.525522638 -0.8527648577 0 3.871945012 -0.7218057385 -0.0924190559 0 -1.718447882 2.365708681 -1.0376577924 0 -0.4701966031 1.2663008116 0.8174982946 0 -3.7366524817 3.5894279063 -0.760717691 0 -4.6560158994 2.1665688 -1.2817780713 0 -5.0557545365 2.97024677 0.2427926739 0 -4.8817753436 0.8385929968 1.4205705353 0 -3.4050456104 -0.1090723052 1.4969299125 0 -4.3716330547 -0.0852161921 0.007018836 0 -2.0803273554 3.3955244711 1.2317640355 0 -2.0651832249 1.9046452091 2.1941478035 0 -3.5043653763 2.9193166605 2.1645019232 0 -2.1108665312 0.8093996457 -2.5131408254 0 -0.0989264524 -0.7921888422 2.2765778552 0 -2.2519014269 -3.598338937 0.0219311106 0 1.8868506891 1.9891917032 0.343351404 0 1.0737239247 -1.6586892775 -1.7589776321 0 4.1553954013 1.1535080122 0.9303466065 0 3.3522651614 -2.5021622426 -1.1892645944 0 -2.3009026948 -1.2449341521 -1.1432916369 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4812,-1.3134,.3226;-2.6151,.6186,-1.712;.0914,.6588,-1.0923;-1.1372,-.6363,.437;-1.8066,-1.5565,-.2997;-1.0764,-2.5593,1.5099;-3.2507,1.7664,.3491;-2.1037,1.4234,-.6364;-.859,.7344,-.0511;-4.2324,2.6771,-.414;-4.0107,.5208,.8413;-2.6826,2.5392,1.5521;-.6899,-1.2833,1.5195;1.3603,.2015,-.7313;-1.7707,-2.6996,.3756;2.2095,1.0064,.0209;1.7556,-1.0561,-1.1711;3.4801,.5398,.3478;3.0283,-1.5255,-.8528;3.8719,-.7218,-.0924;-1.7184,2.3657,-1.0377;-.4702,1.2663,.8175;-3.7367,3.5894,-.7607;-4.656,2.1666,-1.2818;-5.0558,2.9702,.2428;-4.8818,.8386,1.4206;-3.405,-.1091,1.4969;-4.3716,-.0852,.007;-2.0803,3.3955,1.2318;-2.0652,1.9046,2.1941;-3.5044,2.9193,2.1645;-2.1109,.8094,-2.5131;-.0989,-.7922,2.2766;-2.2519,-3.5983,.0219;1.8869,1.9892,.3434;1.0737,-1.6587,-1.759;4.1554,1.1535,.9303;3.3523,-2.5022,-1.1893;-2.3009,-1.2449,-1.1433; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1079 A 959 A 959 1386 1079 78 78 1758.3115000398 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474918572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.568642 0.000000 5.911140 2.776769 0.000000 6.653918 2.894290 2.350590 0.000000 7.318331 2.716459 3.022876 1.355584 0.000000 6.779708 4.779812 4.300105 2.202865 2.193939 0.000000 9.259119 2.443208 3.804410 3.201165 3.680763 4.978572 0.000000 8.120372 1.437377 2.368722 2.515681 3.013543 4.639337 1.550580 0.000000 6.673169 2.419816 1.411710 1.481335 2.491529 3.651309 2.635394 1.538366 0.000000 10.527165 2.921947 4.819634 4.613371 4.880675 6.409448 1.541271 2.480453 3.909714 0.000000 9.681396 2.911487 4.537063 3.124005 3.236573 4.306231 1.539972 2.575856 3.282572 2.504924 0.000000 9.110534 3.787771 4.268911 3.703440 4.579448 5.345639 1.538550 2.523793 3.025433 2.507308 2.518502 0.000000 6.286190 4.214926 3.347140 1.338066 2.151992 1.333270 4.150646 3.738009 2.562483 5.654405 3.839546 4.310825 0.000000 4.515302 4.115669 1.396216 2.881687 3.647684 4.310733 4.987656 3.674371 2.381536 6.124317 5.605564 5.198415 3.387332 0.000000 7.383352 4.010115 4.110991 2.159199 1.328123 1.337286 4.704882 4.258380 3.578412 5.965895 3.950366 5.446133 2.117164 4.409545 0.000000 4.021975 5.140983 2.417950 3.751247 4.774930 5.072303 5.522574 4.382889 3.081388 6.669265 6.292840 5.350410 3.986848 1.391012 5.449909 0.000000 4.022123 4.711672 2.390955 3.336214 3.701163 4.179409 5.944746 4.618225 3.360980 7.096917 6.307659 6.327673 3.642975 1.389699 4.186593 2.425013 0.000000 2.727581 6.434240 3.683912 4.765522 5.723842 5.631740 6.841567 5.738266 4.361703 8.039325 7.507015 6.589848 4.699500 2.402635 6.169654 1.392413 2.797844 0.000000 2.728214 6.097802 3.667983 4.450347 4.866505 4.847653 7.190733 5.922877 4.567371 8.400754 7.523632 7.410786 4.417181 2.404114 5.090915 2.800741 1.393373 2.431292 0.000000 1.764068 6.819159 4.147098 5.037761 5.743279 5.516359 7.557620 6.372294 4.950151 8.794132 8.034427 7.503375 4.870746 2.751240 5.997476 2.400641 2.398802 1.392522 1.391334 0.000000 8.198849 2.076277 2.488385 3.394764 3.991981 5.581885 2.151695 1.094231 2.091206 2.608820 3.491223 2.768828 4.572954 3.775714 5.258970 4.289203 4.878074 5.681362 6.140648 6.455905 0.000000 6.505298 3.379076 2.081278 2.051711 3.316967 3.934700 2.863654 2.192443 1.090253 4.202546 3.618209 2.656054 2.653570 2.623595 4.196971 2.807664 3.781824 4.043867 4.777404 4.861554 2.491673 0.000000 10.496674 3.314898 4.832438 5.103760 5.515266 7.073802 2.188872 2.715442 4.115307 1.094688 3.472470 2.750091 6.182645 6.120240 6.686361 6.529935 7.205149 7.912638 8.481502 8.770639 2.376412 4.307832 0.000000 10.837314 2.597444 4.984687 4.815836 4.790080 6.552871 2.189698 2.735535 4.240636 1.092253 2.762708 3.473318 5.956367 6.352948 5.895001 7.083682 7.176810 8.455625 8.536066 9.082037 2.954413 4.768493 1.772360 0.000000 11.374683 3.912575 5.798129 5.329159 5.598469 6.929346 2.172297 3.446786 4.764272 1.093273 2.729489 2.744425 6.227587 7.055497 6.554079 7.529289 8.037725 8.875700 9.314733 9.666821 3.625277 4.925552 1.769307 1.769182 0.000000 10.640855 3.872883 5.574859 4.143020 4.260605 5.102342 2.160913 3.505835 4.284799 2.677223 1.093287 2.783115 4.699330 6.633214 4.825913 7.230047 7.373004 8.435656 8.563090 9.019512 4.287378 4.473104 3.692752 3.019466 2.441593 0.000000 9.044044 3.383885 4.417990 2.558241 2.806805 3.380230 2.204293 2.931403 3.096812 3.478371 1.092416 2.745602 2.958230 5.269699 3.261781 5.911523 5.886198 7.010432 6.993957 7.473692 3.923428 3.311588 4.345784 3.803247 3.712130 1.756312 0.000000 9.934097 2.556536 4.656232 3.309103 2.972923 4.386083 2.191375 2.798840 3.607448 2.797675 1.092539 3.482470 4.156658 5.786355 3.706146 6.671073 6.314539 7.883900 7.587676 8.268719 3.760023 4.207693 3.807313 2.610059 3.139979 1.764029 1.776146 0.000000 8.954176 4.082000 4.196102 4.216242 5.190653 6.045213 2.191537 2.716577 3.196753 2.802923 3.484636 1.094815 4.889502 5.088532 6.162705 5.057373 6.348623 6.313020 7.393248 7.357677 2.518284 2.701431 2.598268 3.802946 3.164189 3.797586 3.755981 4.343459 0.000000 8.414652 4.148976 4.123540 3.225698 4.273852 4.623016 2.197457 2.871420 2.804592 3.477971 2.744101 1.093677 3.536863 4.815891 4.959097 4.878825 5.889752 6.001776 6.855172 6.883032 3.282891 2.201506 3.789925 4.343165 3.726501 3.109354 2.517221 3.750039 1.774580 0.000000 10.101924 4.594685 5.352202 4.607619 5.384034 6.028111 2.165499 3.470539 4.084240 2.690289 2.785665 1.093091 5.098917 6.279884 6.146355 6.395531 7.388999 7.598976 8.457914 8.530030 3.708074 3.708512 3.009969 3.710765 2.470297 2.603863 3.102685 3.799224 1.767670 1.761159 0.000000 8.377781 0.965648 2.625150 3.426559 3.254098 5.348139 3.226016 1.974648 2.763015 3.520721 3.865895 4.454782 4.760289 3.948798 4.557744 5.012570 4.497858 6.286195 5.883861 6.633138 2.180170 3.740817 3.666432 3.136231 4.575674 4.811743 4.312674 3.501801 4.551185 4.833241 5.317324 0.000000 5.935269 4.922383 3.672978 2.118112 3.183966 2.160075 4.493908 4.172938 2.885542 6.030021 4.368733 4.277670 1.078736 3.487723 3.169651 3.694825 3.923679 4.278256 4.484435 4.624383 4.855855 2.550320 6.454206 6.494860 6.546934 5.125216 3.464812 4.889451 4.749161 3.338544 5.038338 5.436395 0.000000 8.069204 4.573955 4.985533 3.191957 2.114461 2.162258 5.466729 5.066890 4.551687 6.594962 4.553266 6.340053 3.168889 5.296591 1.079092 6.411511 4.893482 7.077147 5.739536 6.766758 6.080885 5.241385 7.381126 6.380720 7.145396 5.344043 3.959841 4.103111 7.099807 5.919140 6.974175 5.086712 4.194426 0.000000 4.881285 5.135174 2.656078 4.005840 5.160116 5.552510 5.142339 4.147824 3.044653 6.204225 6.097962 4.758511 4.328067 2.151304 5.946671 1.083532 3.403621 2.153829 3.884178 3.388215 3.879063 2.510589 5.950085 6.744006 7.012300 6.949718 5.808410 6.601887 4.301808 4.364764 5.766015 5.053039 3.926417 6.960825 0.000000 4.886514 4.335375 2.603873 3.279590 3.230469 4.014936 5.905543 4.566785 3.518361 6.983053 6.112544 6.534169 3.741610 2.144398 3.705437 3.400071 1.083353 3.881052 2.158553 3.388984 4.950990 4.192551 7.188809 6.905812 7.937546 7.198188 5.749924 5.936874 6.666157 6.178778 7.570385 4.099005 4.290879 4.241894 4.288123 0.000000 2.865797 7.287456 4.566399 5.608766 6.663503 6.441485 7.454071 6.457841 5.126711 8.630426 8.191046 7.004635 5.455476 3.388267 7.090293 2.152951 3.880402 1.082594 3.409841 2.154808 6.312251 4.628343 8.430767 9.141157 9.413743 9.055934 7.686052 8.665863 6.633380 6.391948 7.956956 7.158356 4.867990 8.028619 2.487815 4.963629 0.000000 2.869012 6.754367 4.542504 5.126539 5.319696 5.186729 8.011603 6.744130 5.431871 9.217003 8.214312 8.327661 5.016201 3.389337 5.360243 3.883313 2.154243 3.410675 1.082592 2.154717 7.030738 5.730587 9.356488 9.270284 10.133748 9.261280 7.655310 8.181157 8.375986 7.759908 9.362348 6.524178 5.181389 5.837404 4.966751 2.495550 4.301360 0.000000 7.919255 1.973558 3.057738 2.054738 1.026159 3.204069 3.492474 2.723219 2.681327 4.432249 3.159116 4.661587 3.112396 3.958022 2.168857 5.173734 4.060978 6.231238 5.344494 6.283474 3.658846 3.674572 5.057548 4.147781 5.222853 4.192300 3.078974 2.637439 5.217605 4.594988 5.452596 2.476467 4.092577 2.626530 5.496086 3.455194 7.192794 5.791463 0.000000 C14H19ClN3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.682,-.2332,-.4303;-2.5979,-.1923,1.7753;-.0175,-.8677,1.0032;-.8687,.922,-.2607;-1.2469,1.8689,.6326;-.3002,2.8944,-1.0601;-3.5592,-.8081,-.3848;-2.3456,-.9366,.5718;-.9696,-.5295,.0173;-4.7403,-1.5233,.3001;-3.956,.6548,-.6567;-3.2458,-1.5183,-1.7131;-.2793,1.5775,-1.2673;1.3219,-.7209,.6372;-.9098,3.0469,.1204;1.9044,-1.6041,-.2658;2.0549,.3042,1.2229;3.2485,-1.454,-.5969;3.402,.4553,.9005;3.9794,-.4242,-.01;-2.2273,-1.9964,.8168;-.7567,-1.0117,-.937;-4.5085,-2.5763,.489;-4.9926,-1.0519,1.2525;-5.6235,-1.4832,-.343;-4.8905,.6728,-1.2238;-3.2118,1.1882,-1.2526;-4.1223,1.2052,.2723;-2.8966,-2.5429,-1.5486;-2.4888,-.9857,-2.2957;-4.1506,-1.568,-2.3244;-2.152,-.6283,2.5126;.1411,1.0632,-2.1172;-1.1195,3.9795,.6212;1.3187,-2.4047,-.7017;1.5749,.9742,1.926;3.7193,-2.1336,-1.2959;3.9875,1.2475,1.3494;-1.7935,1.5806,1.4519; 0.6430567 0.1624830 0.1479144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 959 RedAO= T EigKep= 1.06D-06 NBF= 959 NBsUse= 958 1.00D-06 EigRej= 9.22D-07 NBFU= 958 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= 1065 1065 1065 1065 1065 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97654067905 -1320.03424560622 -0.057704927166 -1320.03422129687 0.000024309349 -1320.03455645310 -0.000335156233 -1320.03459512577 -0.000038672668 -1320.03459879753 -0.000003671762 -1320.03459923376 -0.000000436230 -1320.03459925844 -0.000000024682 -1320.03459926296 -0.000000004520 -1320.03459926332 -0.000000000358 -1320.03459926321 0.000000000109 -1320.03459926347 -0.000000000262 -1320.03459926 12 1.314882309895e+03 -6.589357253901e+03 2.196180070206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413230499 LenY= 1412065179 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. PT28707.200S 2024-12-24T02:13:56.000 -101.56645 -19.18779 -19.16086 -14.47170 -14.46197 -14.36860 -10.31801 -10.30381 -10.30312 -10.25814 -10.25716 -10.25337 -10.20458 -10.20413 -10.20392 -10.20240 -10.20150 -10.16716 -10.16496 -10.16111 -9.48114 -7.24494 -7.23643 -7.23606 -1.17159 -1.10639 -1.05861 -0.97436 -0.93257 -0.90827 -0.85751 -0.84090 -0.79418 -0.78156 -0.74062 -0.71813 -0.70412 -0.69695 -0.69559 -0.68670 -0.65108 -0.64099 -0.60397 -0.57552 -0.57045 -0.55884 -0.54628 -0.54155 -0.52310 -0.50737 -0.49772 -0.49665 -0.48983 -0.47555 -0.46692 -0.45280 -0.44730 -0.44181 -0.43282 -0.41240 -0.40107 -0.39799 -0.39623 -0.39298 -0.38476 -0.37727 -0.36979 -0.35826 -0.35513 -0.35135 -0.34888 -0.34213 -0.34096 -0.33213 -0.33060 -0.31717 -0.28768 -0.26403 -0.08158 -0.04561 -0.04065 -0.02207 -0.01411 -0.00398 0.00037 0.00274 0.00904 0.01785 0.02358 0.02391 0.02693 0.03145 0.03882 0.04177 0.04344 0.04592 0.05092 0.05617 0.05935 0.06264 0.06317 0.06581 0.06973 0.07406 0.08130 0.08188 0.08845 0.09090 0.09608 0.09801 0.10040 0.10316 0.10815 0.10968 0.11214 0.11582 0.11948 0.12064 0.12250 0.12996 0.13204 0.13644 0.13852 0.14000 0.14330 0.14464 0.14704 0.15012 0.15622 0.15788 0.16125 0.16606 0.16773 0.17135 0.17635 0.17933 0.18020 0.18295 0.18468 0.18688 0.18899 0.19175 0.19292 0.19457 0.20113 0.20275 0.20564 0.20631 0.21030 0.21264 0.21524 0.21916 0.22202 0.22389 0.22817 0.22960 0.23125 0.23296 0.23406 0.24022 0.24085 0.24523 0.24693 0.25178 0.25219 0.25713 0.25865 0.26096 0.26866 0.27014 0.27278 0.27491 0.27948 0.28636 0.29048 0.29179 0.29747 0.29846 0.30107 0.30616 0.31047 0.31369 0.31703 0.31793 0.32809 0.33079 0.33214 0.33491 0.34088 0.34649 0.34856 0.35213 0.35817 0.36386 0.36806 0.36985 0.37161 0.37728 0.38324 0.38773 0.39131 0.39513 0.39717 0.40185 0.40659 0.41007 0.41385 0.41637 0.41988 0.42447 0.43225 0.43535 0.43992 0.44384 0.44635 0.45055 0.45548 0.46320 0.46631 0.46958 0.47252 0.48016 0.48562 0.48716 0.49546 0.49928 0.50089 0.50437 0.51010 0.51467 0.51790 0.52367 0.52927 0.53238 0.53771 0.54216 0.54773 0.54879 0.55447 0.55704 0.55886 0.56177 0.56915 0.57109 0.57315 0.57573 0.57953 0.58028 0.58312 0.58747 0.59068 0.59333 0.59704 0.60247 0.60357 0.61029 0.61363 0.61776 0.62014 0.62571 0.63258 0.63580 0.64088 0.64245 0.64391 0.65283 0.65531 0.66146 0.66692 0.67029 0.67457 0.68402 0.68831 0.69300 0.69662 0.70277 0.70995 0.71548 0.71716 0.72231 0.72748 0.73074 0.73872 0.74279 0.74618 0.74898 0.75345 0.75965 0.76404 0.76841 0.76959 0.77589 0.78688 0.79041 0.79408 0.80171 0.80865 0.81537 0.81970 0.82580 0.83042 0.83287 0.83548 0.84303 0.85450 0.86214 0.86694 0.87044 0.87432 0.87845 0.88656 0.88797 0.89918 0.90989 0.91408 0.92213 0.93026 0.94042 0.94504 0.94864 0.95841 0.96813 0.97255 0.97526 0.98159 0.98772 0.99511 1.00112 1.00544 1.00979 1.01641 1.02084 1.02903 1.03287 1.04074 1.04842 1.05185 1.06162 1.06437 1.07148 1.08025 1.08336 1.08924 1.09030 1.09543 1.10537 1.10925 1.11596 1.12155 1.12727 1.12788 1.13147 1.13881 1.14413 1.14881 1.15165 1.15573 1.16074 1.16313 1.16849 1.17667 1.18162 1.18566 1.18915 1.19585 1.19831 1.20478 1.20932 1.22417 1.22666 1.22748 1.23296 1.23805 1.23969 1.24341 1.24963 1.25384 1.25837 1.26524 1.26728 1.27351 1.27562 1.28155 1.28669 1.29426 1.29494 1.29583 1.30605 1.31270 1.31438 1.31668 1.32459 1.33531 1.33742 1.33932 1.34304 1.34918 1.35865 1.36303 1.36500 1.37387 1.38198 1.38778 1.39016 1.39203 1.40321 1.40651 1.40990 1.42098 1.42621 1.43197 1.43421 1.44068 1.44549 1.45482 1.45846 1.46424 1.46735 1.47441 1.47958 1.49339 1.50074 1.50505 1.51510 1.51881 1.52211 1.53406 1.53853 1.54402 1.54911 1.55987 1.56112 1.56718 1.56892 1.58059 1.58296 1.59036 1.59512 1.60696 1.61035 1.62381 1.62485 1.63398 1.64406 1.65510 1.65889 1.66552 1.66887 1.67542 1.68795 1.69034 1.69423 1.70387 1.71696 1.72782 1.73448 1.74737 1.75634 1.76033 1.77419 1.78143 1.80080 1.80797 1.82563 1.82978 1.83566 1.83617 1.84744 1.85358 1.86179 1.86664 1.88384 1.89796 1.90508 1.90990 1.91353 1.93307 1.94542 1.94991 1.95811 1.96140 1.97106 1.98022 1.98814 1.99438 2.00544 2.01545 2.02820 2.03829 2.05509 2.06356 2.08145 2.08272 2.08815 2.09581 2.11096 2.11419 2.12045 2.13077 2.13499 2.14289 2.14942 2.16098 2.16845 2.17643 2.18538 2.19125 2.20389 2.20747 2.21880 2.22671 2.23140 2.25120 2.25922 2.26151 2.27272 2.28279 2.30351 2.31059 2.31386 2.34881 2.35865 2.36161 2.37221 2.38538 2.39023 2.40416 2.40717 2.42418 2.43357 2.45344 2.46054 2.48230 2.49259 2.50808 2.51723 2.52530 2.53114 2.54205 2.55620 2.56096 2.57302 2.59414 2.60835 2.62023 2.63288 2.64513 2.65795 2.67747 2.69161 2.71015 2.74506 2.75568 2.77363 2.79127 2.79532 2.80165 2.80429 2.80975 2.81825 2.82272 2.83199 2.84429 2.84861 2.86248 2.86574 2.87456 2.87911 2.88540 2.89103 2.89836 2.90637 2.91324 2.92497 2.93241 2.93498 2.94864 2.95912 2.97138 2.97348 2.98291 2.99117 3.00060 3.00520 3.00862 3.03259 3.03661 3.04363 3.04734 3.06155 3.06758 3.07053 3.08875 3.10125 3.11056 3.12328 3.12441 3.13858 3.14183 3.14849 3.15692 3.16026 3.16548 3.17853 3.18788 3.19983 3.20838 3.20975 3.21773 3.22033 3.23637 3.24516 3.24833 3.25513 3.25934 3.27035 3.27550 3.27785 3.28977 3.29487 3.29986 3.31040 3.31870 3.33296 3.34424 3.34807 3.35722 3.36467 3.36887 3.37886 3.38410 3.39514 3.40034 3.41311 3.42256 3.43125 3.43227 3.45425 3.46887 3.47306 3.47995 3.48424 3.49571 3.50067 3.51556 3.52631 3.53393 3.54222 3.55136 3.56362 3.58344 3.58779 3.59542 3.60873 3.61391 3.62804 3.63326 3.64520 3.66539 3.66749 3.68009 3.68250 3.69341 3.71508 3.71823 3.73355 3.74472 3.75012 3.76631 3.78344 3.78976 3.80056 3.80744 3.81364 3.82694 3.83710 3.85744 3.87340 3.87782 3.88485 3.89062 3.90015 3.92294 3.93427 3.94415 3.95412 3.95639 3.96886 3.97712 3.98284 3.99063 4.01159 4.01525 4.02978 4.03987 4.05578 4.06641 4.07735 4.09122 4.11310 4.13114 4.14749 4.15609 4.17466 4.18651 4.19305 4.20806 4.22676 4.23337 4.23894 4.25975 4.26245 4.27945 4.29624 4.30847 4.31269 4.32614 4.33372 4.33852 4.34599 4.35059 4.36223 4.36723 4.37054 4.37820 4.38669 4.38875 4.39400 4.40610 4.42299 4.43151 4.44194 4.44762 4.46404 4.46820 4.48058 4.48705 4.49313 4.50218 4.51803 4.52677 4.53586 4.53968 4.54374 4.55228 4.56716 4.57413 4.59291 4.60350 4.61075 4.63217 4.64224 4.64286 4.66057 4.67336 4.67954 4.68849 4.69769 4.72220 4.74221 4.76442 4.77131 4.78160 4.78499 4.79784 4.80448 4.81355 4.82700 4.84141 4.87396 4.89506 4.90632 4.93345 4.93997 4.95966 4.97088 4.98861 4.99428 5.02714 5.05598 5.06811 5.11421 5.14577 5.14879 5.17273 5.20069 5.21691 5.24450 5.26132 5.30212 5.31281 5.32664 5.37098 5.37229 5.40358 5.41283 5.42429 5.43834 5.47683 5.47935 5.50028 5.51463 5.59769 5.60124 5.62853 5.64176 5.66229 5.68077 5.71182 5.74777 5.77992 5.79296 5.81503 5.82695 5.83332 5.85032 5.86704 5.88322 5.88560 5.92319 5.93174 5.93964 5.96161 5.97298 5.98580 6.00122 6.11727 6.15889 6.20481 6.24383 6.35582 6.36688 6.47212 6.56896 6.60734 6.65658 6.72409 6.76824 7.07591 7.11150 7.12859 7.14592 7.16646 7.17170 7.18310 7.22783 7.23980 7.25449 7.26762 7.27971 7.28649 7.29225 7.30772 7.32525 7.33974 7.34679 7.35012 7.35643 7.37839 7.38930 7.40961 7.41771 7.44146 7.45660 7.46343 7.52971 7.55839 7.58490 7.59752 7.60300 7.61667 7.63208 7.66462 7.68195 7.69377 7.76109 7.80985 7.83805 7.84404 7.86789 7.87782 7.89987 7.91718 7.92590 7.92855 7.95377 7.96545 7.99625 8.00507 8.00893 8.02092 8.14089 8.16326 8.18130 8.19945 8.26050 8.27338 8.28559 8.33706 8.38789 8.40800 8.44496 8.46814 8.61094 8.67658 8.72503 8.78222 8.88784 9.36378 10.01644 10.12121 10.40114 10.45567 10.52172 10.53631 10.58915 10.62330 10.72660 10.84004 10.85677 10.99948 11.09169 11.31629 11.50274 12.27740 14.48192 14.48362 14.49529 14.51322 14.54502 14.68642 14.86099 14.99604 15.08185 15.13908 23.88927 24.30130 24.39848 24.40711 24.42136 24.45866 24.53329 24.93546 24.94610 24.96167 25.14190 25.36696 25.38798 25.79067 26.03510 27.07197 28.07417 36.13382 36.18991 36.31476 50.26007 50.31756 216.02639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.304762 -0.804307 -0.756881 0.204835 -0.733257 -0.903695 -0.538404 0.902934 0.399753 -0.338575 -0.531467 -0.413057 0.398018 0.407546 0.646812 0.282325 -0.360007 -0.925123 -0.583292 1.317207 0.159179 0.207380 0.155253 0.159039 0.160857 0.157887 0.165621 0.161464 0.155060 0.173827 0.155760 0.319836 0.253344 0.240982 0.166216 0.175504 0.170251 0.168620 0.327314 1.00000 -7.1401 2.0541 1.2196 7.5291 -121.3825 -105.1141 -113.2515 -2.8858 -0.6483 12.7352 -8.1331 8.1353 -0.0022 -2.8858 -0.6483 12.7352 -104.3321 30.9793 23.8289 -28.2468 3.2375 1.8960 -12.1290 1.4674 34.3914 7.7460 -7703.9280 -1378.7410 -693.9158 53.4116 58.7579 -99.5456 141.3867 -67.8626 6.9520 -1431.7988 -1339.6405 -387.2670 60.1818 -53.9995 6.2992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Single Point triadimenol_RR CONF27 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1320.0345993 RMSD=4.934e-09 Dipole=-2.9455308,-0.0633169,-0.3071709 Quadrupole=-3.6962034,6.3452542,-2.6490508,5.8710757,2.4418123,7.7559825 PG=C01 [X(C14H19Cl1N3O2)] 0 5.4811944551 -1.313414361 0.3226108649 0 -2.6150591996 0.6186213543 -1.7119735511 0 0.0913809602 0.6587829356 -1.092284655 0 -1.1371922445 -0.6362887042 0.4369859228 0 -1.8065735776 -1.5564882134 -0.2997420643 0 -1.0764501354 -2.5592617058 1.5098798748 0 -3.2506570457 1.7664170922 0.3490566925 0 -2.1036923732 1.42341497 -0.6363971881 0 -0.8590014025 0.7343674145 -0.0511383957 0 -4.2324273222 2.6770862871 -0.4140449743 0 -4.0106939106 0.5208177746 0.8413368378 0 -2.6826028622 2.5392033408 1.552074634 0 -0.689931502 -1.2832840264 1.5194721109 0 1.3602525312 0.2015022724 -0.7313432488 0 -1.7706816475 -2.6995523189 0.3755546389 0 2.2095129546 1.0063599053 0.0209042872 0 1.7555879269 -1.0561146586 -1.1710847415 0 3.4800580545 0.5398295656 0.3478286423 0 3.0283077401 -1.525522638 -0.8527648577 0 3.871945012 -0.7218057385 -0.0924190559 0 -1.718447882 2.365708681 -1.0376577924 0 -0.4701966031 1.2663008116 0.8174982946 0 -3.7366524817 3.5894279063 -0.760717691 0 -4.6560158994 2.1665688 -1.2817780713 0 -5.0557545365 2.97024677 0.2427926739 0 -4.8817753436 0.8385929968 1.4205705353 0 -3.4050456104 -0.1090723052 1.4969299125 0 -4.3716330547 -0.0852161921 0.007018836 0 -2.0803273554 3.3955244711 1.2317640355 0 -2.0651832249 1.9046452091 2.1941478035 0 -3.5043653763 2.9193166605 2.1645019232 0 -2.1108665312 0.8093996457 -2.5131408254 0 -0.0989264524 -0.7921888422 2.2765778552 0 -2.2519014269 -3.598338937 0.0219311106 0 1.8868506891 1.9891917032 0.343351404 0 1.0737239247 -1.6586892775 -1.7589776321 0 4.1553954013 1.1535080122 0.9303466065 0 3.3522651614 -2.5021622426 -1.1892645944 0 -2.3009026948 -1.2449341521 -1.1432916369