Gaussian 16 GINC-GALAPAGAR APULGAR Optimization ferimzone_E CONF13 gas EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,1.3093,.6334;.264,.1772,.1222;1.9122,-1.1753,-.6247;2.3826,1.096,-.1061;-2.4152,.226,.7693;-2.9716,-.0472,-.4867;-1.4618,1.3573,.9452;-2.7541,-.56,1.866;-3.8619,-1.1102,-.5992;-2.6166,.786,-1.6844;-3.6387,-1.6189,1.7355;-4.1946,-1.8923,.4963;-1.9978,2.6253,1.5274;3.1765,-1.364,-.9663;3.6491,.9024,-.4477;1.5829,.0469,-.21;4.1048,-.3318,-.8935;3.5604,-2.7388,-1.4135;4.558,2.0849,-.3369;-2.314,-.3406,2.8314;-4.3025,-1.3285,-1.5645;-2.787,1.8479,-1.5021;-1.565,.6756,-1.9548;-3.2104,.5002,-2.5513;-3.8901,-2.2252,2.5954;-4.8887,-2.7143,.3801;-2.8174,3.0179,.9205;-2.4069,2.4566,2.5265;-1.2145,3.3777,1.5921;5.1381,-.4841,-1.1715;-.2942,-.6672,.0667;3.533,-3.4294,-.5696;2.8547,-3.111,-2.1547;4.5621,-2.7625,-1.8383;5.5934,1.8259,-.551;4.246,2.8643,-1.0328;4.5019,2.5115,.6641; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732820/Gau-5780.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732820/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussia #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ferimzone_E CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3362 1.273 1.3663 1.0138 1.3231 1.332 1.3259 1.3232 1.4007 1.4898 1.3912 1.3911 1.5016 1.4947 1.386 1.0834 1.3866 1.0833 1.0909 1.0914 1.089 1.3854 1.0818 1.0821 1.0928 1.0927 1.0881 1.3902 1.4958 1.3892 1.4956 1.0808 1.0908 1.0889 1.0883 1.0885 1.0905 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.8617 121.975 121.5831 116.0265 116.5829 116.1848 120.5416 119.9931 119.4651 118.4116 120.8717 120.7167 124.2253 118.3454 117.4292 120.8611 119.2733 119.8648 121.379 119.0991 119.5219 111.7049 111.6751 111.127 106.8848 107.6544 107.5603 119.4127 120.1121 120.4752 119.9418 119.8357 120.2225 110.9401 111.0646 110.5872 106.405 108.9401 108.7795 121.2432 116.9655 121.7858 121.7213 116.4857 121.7917 113.6934 119.2564 127.0486 117.2185 121.3534 121.428 110.1267 110.57 111.8956 107.0953 108.1323 108.8692 112.0468 110.1145 110.2637 108.4653 108.84 106.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -178.6967 -6.3887 -0.467 179.4635 175.9514 -4.478 3.2414 -177.188 -0.0718 179.0973 179.7604 0.2297 0.2299 179.814 -179.8152 -0.3078 -179.6938 0.3256 0.161 -179.8196 -79.6509 100.418 100.4935 -79.4375 0.0973 179.7782 179.9537 -0.3654 -0.2874 179.7118 179.6933 -0.3076 -54.1122 65.5311 -174.3605 125.9076 -114.4491 5.6594 121.9096 -119.9627 0.9136 -58.1552 59.9725 -179.1512 -0.2343 179.7067 -179.9133 0.0277 0.1538 -179.8935 -179.8453 0.1074 0.1097 -179.8428 -179.8311 0.2164 0.0178 179.9637 -179.111 0.835 -69.7694 48.3903 169.9318 109.3948 -132.4455 -10.904 -0.1012 179.9529 -179.6632 0.3909 175.0515 -64.136 53.6588 -5.3647 115.4477 -126.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 545 A 526 A 828 545 1355.7139184925 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.32D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.70D-07 NBFU= 525 Berny optimization. local minimum Step number 22 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00043 0.00303 0.00500 0.00803 0.00880 0.01409 0.01632 0.01670 0.01758 0.01857 0.01953 0.02143 0.02221 0.02225 0.02236 0.02239 0.02272 0.02273 0.02278 0.02302 0.02346 0.02530 0.02645 0.04351 0.06612 0.07091 0.07115 0.07136 0.07248 0.07424 0.07508 0.07546 0.07629 0.15329 0.15751 0.15894 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16018 0.16054 0.16095 0.16201 0.16617 0.22000 0.22056 0.22410 0.23146 0.23798 0.24452 0.24827 0.24945 0.24987 0.25002 0.25093 0.25240 0.26087 0.27799 0.32333 0.32823 0.32850 0.33466 0.33790 0.34516 0.34558 0.34650 0.34681 0.34714 0.34767 0.34869 0.34919 0.34968 0.34996 0.35025 0.35534 0.35594 0.35684 0.35760 0.35858 0.35992 0.37327 0.43039 0.43883 0.45307 0.45960 0.46309 0.46782 0.47619 0.47789 0.51215 0.53897 0.56491 0.57080 0.58309 0.60426 0.73647 0.83510 -2.03291905e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.56286 2.42670 2.60334 1.91993 2.52077 2.54213 2.52828 2.52116 2.66316 2.82975 2.64351 2.64258 2.85293 2.83974 2.63175 2.05019 2.63326 2.05060 2.06686 2.06700 2.06225 2.63171 2.04840 2.04892 2.07095 2.07032 2.06036 2.64157 2.84200 2.63810 2.84133 2.04522 2.06600 2.06597 2.06207 2.06227 2.06586 2.06597 2.06140 2.14280 2.11570 2.01706 2.03222 2.02525 2.10509 2.09401 2.08407 2.06563 2.10872 2.10882 2.16951 2.05894 2.05474 2.10951 2.07985 2.09379 2.11939 2.07748 2.08632 1.94089 1.94106 1.93868 1.86433 1.88794 1.88813 2.08455 2.09625 2.10239 2.09325 2.09185 2.09809 1.92891 1.93154 1.92493 1.86158 1.90906 1.90664 2.11512 2.03629 2.13177 2.12373 2.02902 2.13043 1.97740 2.08732 2.21838 2.05165 2.11473 2.11681 1.91811 1.91850 1.95166 1.87012 1.90160 1.90191 1.95406 1.91618 1.91561 1.90423 1.90374 1.86795 3.13808 -0.14183 -0.01797 3.12184 3.06003 -0.09411 0.04953 -3.10462 0.00234 -3.14113 3.12969 0.00178 0.00469 -3.13793 -3.13242 -0.00528 3.14150 -0.00486 -0.00505 3.13178 -1.29552 1.84785 1.85100 -1.28882 0.00902 -3.14144 -3.13747 -0.00475 -0.00144 3.13779 -3.13827 0.00096 -0.94022 1.13523 -3.04391 2.19649 -2.01124 0.09280 2.11595 -2.10900 0.00283 -1.02730 1.03093 -3.14043 -0.00633 3.13435 -3.13898 0.00170 0.00411 -3.13938 -3.13510 0.00459 -0.00022 -3.13990 -3.14089 0.00261 -0.00262 3.14001 3.14095 0.00039 -1.03072 1.02344 3.13828 2.10898 -2.12004 -0.00520 -0.00109 3.13947 3.14159 -0.00104 -3.13511 -1.01734 1.03130 0.00544 2.12322 -2.11133 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 0.00006 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00004 -0.00004 0.00006 0.00012 0.00005 0.00011 -0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00006 -0.00001 0.00005 0.00001 0.00002 -0.00000 0.00001 0.00007 0.00008 0.00008 0.00009 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00010 0.00010 0.00010 0.00011 0.00012 0.00012 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00037 -0.00040 -0.00040 -0.00041 -0.00043 -0.00044 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00003 0.00004 -0.00007 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00002 -0.00007 0.00003 0.00003 0.00006 0.00007 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00030 0.00030 0.00029 0.00025 0.00025 0.00024 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00007 -0.00006 0.00005 0.00006 0.00014 0.00014 0.00013 0.00003 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00009 0.00010 0.00008 0.00008 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00010 0.00011 0.00015 0.00016 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00040 0.00040 0.00040 0.00036 0.00037 0.00036 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 0.00005 0.00005 0.00012 0.00011 0.00011 0.00005 0.00004 0.00005 0.00002 0.00002 0.00003 0.00003 -0.00036 -0.00039 -0.00039 -0.00037 -0.00040 -0.00040 2.56291 2.42669 2.60331 1.91992 2.52076 2.54213 2.52826 2.52116 2.66318 2.82973 2.64351 2.64258 2.85293 2.83977 2.63175 2.05019 2.63326 2.05060 2.06686 2.06700 2.06225 2.63171 2.04840 2.04892 2.07095 2.07031 2.06036 2.64157 2.84200 2.63810 2.84133 2.04522 2.06600 2.06597 2.06207 2.06227 2.06587 2.06597 2.06138 2.14280 2.11566 2.01710 2.03224 2.02527 2.10511 2.09400 2.08406 2.06563 2.10874 2.10881 2.16955 2.05891 2.05472 2.10952 2.07985 2.09378 2.11939 2.07748 2.08631 1.94090 1.94107 1.93868 1.86432 1.88794 1.88812 2.08454 2.09624 2.10240 2.09324 2.09184 2.09810 1.92892 1.93154 1.92492 1.86157 1.90906 1.90663 2.11512 2.03629 2.13178 2.12373 2.02902 2.13043 1.97742 2.08734 2.21835 2.05164 2.11473 2.11681 1.91812 1.91850 1.95167 1.87011 1.90159 1.90191 1.95407 1.91618 1.91562 1.90420 1.90375 1.86794 3.13805 -0.14184 -0.01797 3.12183 3.06013 -0.09401 0.04961 -3.10453 0.00235 -3.14118 3.12968 0.00176 0.00468 -3.13796 -3.13241 -0.00527 3.14152 -0.00487 -0.00507 3.13172 -1.29542 1.84796 1.85115 -1.28866 0.00905 -3.14143 -3.13749 -0.00478 -0.00144 3.13778 -3.13824 0.00098 -0.93982 1.13564 -3.04352 2.19685 -2.01087 0.09316 2.11599 -2.10896 0.00285 -1.02728 1.03096 -3.14041 -0.00635 3.13434 -3.13898 0.00171 0.00412 -3.13938 -3.13508 0.00460 -0.00022 -3.13989 -3.14091 0.00261 -0.00264 3.13999 3.14100 0.00044 -1.03060 1.02355 3.13839 2.10903 -2.12000 -0.00516 -0.00107 3.13949 -3.14157 -0.00100 -3.13548 -1.01772 1.03091 0.00507 2.12283 -2.11173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001047 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.871658e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2842 1.3776 1.016 1.3339 1.3452 1.3379 1.3341 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0937 1.0938 1.0913 1.3926 1.084 1.0842 1.0959 1.0956 1.0903 1.3979 1.5039 1.396 1.5036 1.0823 1.0933 1.0933 1.0912 1.0913 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1096 122.7734 121.2204 115.5692 116.4378 116.0383 120.6131 119.978 119.4084 118.3521 120.8207 120.8266 124.3036 117.9684 117.728 120.8661 119.1665 119.9654 121.4319 119.0309 119.5371 111.2047 111.2145 111.0783 106.8182 108.1713 108.1818 119.4357 120.1061 120.4582 119.9343 119.8539 120.2117 110.5182 110.6693 110.2901 106.6605 109.381 109.2424 121.1875 116.6707 122.1417 121.6807 116.2545 122.0648 113.2966 119.5948 127.104 117.5508 121.1649 121.2843 109.8997 109.9218 111.822 107.1502 108.9537 108.9715 111.9594 109.7891 109.7563 109.1041 109.0765 107.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 179.7988 -8.1263 -1.0294 178.8684 175.3269 -5.3922 2.8376 -177.8814 0.1339 -179.9733 179.3179 0.1018 0.2688 -179.7902 -179.4747 -0.3027 179.9946 -0.2783 -0.2895 179.4376 -74.2281 105.8739 106.0544 -73.8437 0.5168 -179.9915 -179.7638 -0.2721 -0.0827 179.7819 -179.8098 0.0548 -53.8707 65.044 -174.4033 125.8497 -115.2357 5.317 121.2352 -120.8365 0.1621 -58.8601 59.0682 -179.9332 -0.3627 179.5849 -179.8504 0.0972 0.2356 -179.8733 -179.6283 0.2628 -0.0124 -179.903 -179.9598 0.1495 -0.1501 179.9091 179.963 0.0222 -59.0559 58.6387 179.8103 120.8358 -121.4696 -0.298 -0.0625 179.8782 -180.0 -0.0593 -179.6288 -58.2891 59.0891 0.312 121.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316123712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,1.3093,.6334;.264,.1772,.1222;1.9122,-1.1753,-.6247;2.3826,1.096,-.1061;-2.4152,.226,.7694;-2.9716,-.0472,-.4867;-1.4618,1.3573,.9452;-2.7541,-.56,1.866;-3.8619,-1.1102,-.5992;-2.6165,.786,-1.6844;-3.6387,-1.6189,1.7355;-4.1946,-1.8923,.4963;-1.9978,2.6253,1.5274;3.1765,-1.364,-.9663;3.6491,.9024,-.4477;1.5829,.0469,-.21;4.1049,-.3318,-.8935;3.5604,-2.7388,-1.4135;4.558,2.0849,-.3369;-2.314,-.3406,2.8314;-4.3025,-1.3285,-1.5645;-2.787,1.8479,-1.5021;-1.565,.6756,-1.9548;-3.2104,.5002,-2.5513;-3.8901,-2.2253,2.5954;-4.8887,-2.7143,.3801;-2.8174,3.0179,.9205;-2.4069,2.4566,2.5265;-1.2144,3.3777,1.5921;5.1381,-.4841,-1.1715;-.2942,-.6672,.0667;3.533,-3.4294,-.5696;2.8547,-3.111,-2.1547;4.5621,-2.7625,-1.8383;5.5934,1.8259,-.551;4.246,2.8643,-1.0328;4.5019,2.5115,.6641; 0.000000 1.336228 0.000000 3.512662 2.259179 0.000000 2.722172 2.320555 2.376772 0.000000 2.444055 2.756623 4.757484 4.953976 0.000000 3.258702 3.299996 5.014325 5.488096 1.400672 0.000000 1.272981 2.246801 4.501389 3.994087 1.489815 2.510428 0.000000 3.375229 3.562717 5.325122 5.746055 1.391199 2.417751 2.488776 0.000000 4.535927 4.381831 5.774541 6.641097 2.398209 1.391146 3.772792 2.758101 0.000000 3.368816 3.454261 5.047698 5.251550 2.524893 1.501594 2.928252 3.799507 2.514777 0.000000 4.628028 4.589090 6.048201 6.857020 2.415462 2.802430 3.771137 1.385965 2.399875 4.303994 0.000000 5.098906 4.929650 6.250121 7.249300 2.779988 2.422100 4.269609 2.392934 1.386556 3.797256 1.385394 0.000000 2.379405 3.617118 5.862141 4.918833 2.550580 3.485279 1.494744 3.291377 4.685236 3.752588 4.555191 5.128190 0.000000 4.615164 3.470315 1.323143 2.724322 6.066942 6.305828 5.707275 6.621211 7.052550 6.220756 7.335689 7.533358 6.993342 0.000000 4.045982 3.508518 2.713816 1.325945 6.222040 6.688533 5.316756 6.963652 7.777406 6.387559 8.014712 8.380011 6.225474 2.372525 0.000000 2.363482 1.366343 1.332024 1.323217 4.120163 4.563851 3.510201 4.846405 5.579964 4.511683 5.815963 6.135043 4.742153 2.258843 2.248878 0.000000 4.878800 4.005397 2.364598 2.371677 6.751823 7.093850 6.100925 7.396768 8.010091 6.859458 8.278379 8.558475 7.200539 1.390159 1.389160 2.640253 0.000000 5.910382 4.661305 2.404817 4.219301 7.018711 7.125332 6.896623 7.441416 7.642330 7.116998 7.937084 8.031372 8.265363 1.495825 3.768201 3.622054 2.522043 0.000000 4.945112 4.721153 4.208570 2.400778 7.301021 7.827114 6.197701 8.081811 9.009592 7.414700 9.230399 9.649923 6.837145 3.768253 1.495595 3.608460 2.521049 5.042123 0.000000 3.449961 3.775373 5.522906 5.722792 2.140825 3.395276 2.677042 1.083386 3.841472 4.663997 2.142432 3.375942 3.255269 6.753922 6.917769 4.958415 7.421359 7.634057 7.946426 0.000000 5.327835 5.095534 6.287234 7.259171 3.380120 2.138841 4.645559 3.841390 1.083303 2.706984 3.378574 2.139248 5.523041 7.502986 8.333750 6.193868 8.492765 7.989752 9.574303 4.924767 0.000000 3.375856 3.839035 5.656187 5.407333 2.815678 2.157871 2.825949 4.140431 3.274279 1.090882 4.819358 4.468121 3.225669 6.794665 6.590068 4.899907 7.253933 7.831683 7.440693 4.877667 3.519943 0.000000 2.981043 2.812023 4.157606 4.379246 2.888974 2.157901 2.980836 4.188043 3.209799 1.091402 4.814983 4.417848 4.014318 5.255359 5.432201 3.653556 5.855587 6.182235 6.488057 4.949876 3.415102 1.752938 0.000000 4.437221 4.395863 5.723703 6.133208 3.425559 2.149280 4.002220 4.565657 2.613180 1.088970 4.801163 3.997623 4.756309 6.839666 7.186077 5.353796 7.546792 7.591421 8.231898 5.521203 2.347487 1.759665 1.759029 0.000000 5.454331 5.398593 6.718566 7.594459 3.393928 3.884196 4.631897 2.143720 3.383722 5.385762 1.081780 2.147029 5.315037 7.960211 8.711043 6.556452 8.926224 8.476140 9.927098 2.468167 4.275371 5.881891 5.875889 5.863363 0.000000 6.162031 5.914133 7.044904 8.223527 3.862043 3.397059 5.351696 3.377191 2.141584 4.655821 2.144629 1.082091 6.179424 8.287558 9.309087 7.060727 9.390534 8.637350 10.620126 4.274626 2.458721 5.364054 5.290599 4.662915 2.478720 0.000000 3.115147 4.266352 6.506920 5.638046 2.824728 3.376197 2.143817 3.701279 4.521245 3.436218 4.779008 5.117317 1.092773 7.660824 6.939922 5.428374 7.901189 8.902997 7.539805 3.896644 5.222235 2.690491 3.914418 4.306599 5.607710 6.118851 0.000000 3.105702 4.255556 6.463412 5.632117 2.839553 3.958162 2.145288 3.107570 4.960748 4.535045 4.330506 5.121609 1.092676 7.613870 6.923574 5.404928 7.866026 8.838792 7.539704 2.815288 5.886949 4.091952 4.895196 5.500639 4.911688 6.124121 1.750015 0.000000 2.483894 3.819676 5.951524 4.585724 3.471601 4.374834 2.135895 4.236942 5.652655 4.406687 5.555595 6.152711 1.088105 6.950552 5.825961 4.708187 6.945067 8.321358 6.222053 4.070702 6.453585 3.793070 4.472725 5.425135 6.289632 7.216803 1.774826 1.772969 0.000000 5.939242 5.086091 3.344098 3.350337 7.830925 8.150296 7.171452 8.456894 9.039889 7.874704 9.315118 9.584561 8.238559 2.159664 2.159534 3.721034 1.080785 2.762546 2.762778 8.460351 9.486435 8.267742 6.847599 8.518872 9.936308 10.388350 8.940403 8.902241 7.931356 0.000000 2.057224 1.013772 2.367418 3.210043 2.406260 2.803382 2.496721 3.049584 3.656188 3.251355 3.856982 4.110727 3.984581 3.687639 4.275289 2.027365 4.515143 4.619557 5.593017 3.439426 4.377666 3.873107 2.739424 4.089146 4.663932 5.039603 4.547049 4.502494 4.419924 5.574680 0.000000 6.168570 4.916567 2.776864 4.692276 7.108864 7.331870 7.081999 7.327557 7.750114 7.538524 7.747594 7.950755 8.464445 2.133131 4.335064 4.002136 3.166536 1.090807 5.613573 7.436062 8.173061 8.286282 6.690230 8.052547 8.159063 8.505202 9.171460 8.917017 8.576035 3.407815 4.762580 0.000000 6.067810 4.765302 2.641187 4.703042 6.888901 6.790769 6.943079 7.357403 7.178775 6.733631 7.715165 7.629192 8.367172 2.137262 4.433104 3.920676 3.298111 1.088940 5.762246 7.697461 7.399364 7.539600 5.823349 7.069933 8.296980 8.157307 8.899023 8.977499 8.526427 3.616822 4.563103 1.753282 0.000000 6.755662 5.564123 3.318713 4.758073 8.025812 8.121360 7.810745 8.491133 8.673464 8.009276 9.018491 9.104216 9.131770 2.153166 4.024842 4.406829 2.647690 1.088326 5.074662 8.657500 8.984000 8.682107 7.026740 8.459690 9.559615 9.707755 9.771463 9.739484 9.101607 2.442897 5.621663 1.764433 1.771103 0.000000 5.963585 5.619104 4.750106 3.322637 8.272856 8.767649 7.227299 9.011945 9.900777 8.352794 10.115688 10.522669 7.911073 4.023575 2.154970 4.400587 2.643612 5.070887 1.088533 8.869105 10.435794 8.434248 7.384831 9.125022 10.781879 11.460992 8.621357 8.594955 7.303961 2.434831 6.423514 5.644765 5.869023 4.875918 0.000000 5.021489 4.940765 4.683092 2.730917 7.387769 7.801820 6.225920 8.314449 9.040037 7.199881 9.483225 9.808509 6.752498 4.361990 2.132537 3.963166 3.202271 5.657777 1.090490 8.260521 9.536173 7.121548 6.277535 7.968241 10.259805 10.796259 7.330088 7.556120 6.080271 3.468033 5.856137 6.350879 6.236919 5.693038 1.768053 0.000000 4.880874 4.868540 4.686137 2.662356 7.285617 7.982737 6.080847 7.970459 9.201377 7.691872 9.191202 9.749386 6.557750 4.408434 2.133670 3.919023 3.266211 5.724425 1.089513 7.699863 9.860478 7.632872 6.858251 8.594404 9.828166 10.750472 7.341258 7.155602 5.855589 3.570417 5.784826 6.144499 6.501651 5.837920 1.771413 1.751927 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2891,1.4193,-.2014;-.2462,.1972,-.1278;-1.9521,-1.2837,-.105;-2.403,1.049,-.0412;2.5021,.3825,-.2349;2.8332,-.244,.9733;1.5558,1.533,-.2566;3.0606,-.0668,-1.4272;3.7265,-1.3101,.943;2.239,.2221,2.2711;3.9449,-1.1339,-1.4404;4.2785,-1.7558,-.2483;2.1418,2.9049,-.3509;-3.2496,-1.5403,-.067;-3.7024,.7878,-.0048;-1.5978,.0003,-.0921;-4.1862,-.5143,-.0149;-3.6579,-2.9789,-.1021;-4.6186,1.9683,.0572;2.7936,.4241,-2.3554;3.994,-1.7998,1.8715;2.4012,1.2893,2.4289;1.1606,.0573,2.303;2.6773,-.307,3.116;4.3684,-1.4763,-2.3751;4.9695,-2.5885,-.2431;2.8243,3.0961,.4807;2.7295,3.0189,-1.265;1.3563,3.6578,-.3434;-5.2465,-.7218,.0156;.323,-.6376,-.211;-3.4545,-3.4029,-1.0863;-3.0839,-3.5572,.6204;-4.7181,-3.1051,.1086;-5.6656,1.6766,-.0028;-4.4649,2.5138,.9889;-4.3989,2.6596,-.7557; 0.6810403 0.2014175 0.1747152 -14.36313 -14.34053 -14.30095 -14.29542 -10.26696 -10.22326 -10.22178 -10.21005 -10.19312 -10.18793 -10.18351 -10.18127 -10.18000 -10.17930 -10.17006 -10.16805 -10.16645 -10.16606 -10.16461 -1.04182 -0.98419 -0.89752 -0.88262 -0.85827 -0.79509 -0.78489 -0.76326 -0.74624 -0.72586 -0.70512 -0.69723 -0.63958 -0.63588 -0.61787 -0.60248 -0.57301 -0.53843 -0.53545 -0.51665 -0.48821 -0.48485 -0.47492 -0.46234 -0.44791 -0.43351 -0.43014 -0.42409 -0.42241 -0.42138 -0.41116 -0.40941 -0.40518 -0.39858 -0.39266 -0.39219 -0.37700 -0.37138 -0.36640 -0.35773 -0.35415 -0.31100 -0.29755 -0.28677 -0.27625 -0.26492 -0.25734 -0.24541 -0.21452 -0.03356 -0.02773 -0.02036 -0.01577 -0.00156 0.00532 0.01378 0.01537 0.02102 0.02275 0.02977 0.03666 0.03910 0.04057 0.04480 0.04631 0.05350 0.06057 0.06303 0.06496 0.06597 0.07199 0.07434 0.07791 0.08132 0.08449 0.09363 0.09599 0.10082 0.10324 0.10636 0.10848 0.11532 0.11736 0.11878 0.12556 0.12903 0.13321 0.13755 0.14123 0.14477 0.14836 0.15160 0.15333 0.15519 0.15847 0.16421 0.16863 0.17227 0.17466 0.18102 0.18325 0.18517 0.18579 0.18805 0.19132 0.19430 0.19825 0.20081 0.20199 0.20729 0.21068 0.21415 0.21683 0.21875 0.22453 0.22546 0.22874 0.23238 0.23652 0.23726 0.23977 0.24371 0.24789 0.25453 0.25776 0.25988 0.26170 0.26763 0.27106 0.27220 0.27310 0.27478 0.28063 0.28386 0.28665 0.28846 0.29830 0.30114 0.30174 0.31113 0.31608 0.32371 0.32714 0.32958 0.33345 0.33762 0.34032 0.34708 0.35242 0.36293 0.36476 0.37248 0.37334 0.38049 0.39289 0.39609 0.40310 0.40547 0.41705 0.42116 0.43070 0.43440 0.44222 0.44464 0.44923 0.46207 0.47490 0.47774 0.48068 0.48961 0.49176 0.50215 0.50278 0.52124 0.52245 0.53624 0.54719 0.55283 0.55960 0.56598 0.56842 0.57069 0.57969 0.59007 0.59283 0.59563 0.60240 0.60690 0.60885 0.61741 0.61962 0.62798 0.63405 0.63709 0.64524 0.65348 0.65632 0.66400 0.66903 0.67732 0.67836 0.68358 0.69220 0.69946 0.70680 0.70975 0.71735 0.71965 0.72452 0.72896 0.73554 0.73662 0.74683 0.75290 0.75477 0.76308 0.77111 0.78779 0.79279 0.79942 0.81207 0.82181 0.83193 0.83264 0.84579 0.84621 0.84771 0.86073 0.86984 0.88390 0.89531 0.90233 0.91084 0.91901 0.92388 0.93900 0.94434 0.95145 0.95632 0.96687 0.97533 0.97839 0.98363 1.00092 1.00495 1.00601 1.01128 1.01530 1.02244 1.03014 1.03724 1.04052 1.05122 1.06290 1.07683 1.08743 1.10491 1.11032 1.11880 1.12983 1.15478 1.16209 1.20545 1.21338 1.23208 1.24668 1.25757 1.26222 1.28794 1.31919 1.32411 1.34716 1.35373 1.36212 1.37589 1.37956 1.38122 1.41282 1.41915 1.43294 1.43905 1.45542 1.46126 1.46877 1.47758 1.48144 1.49818 1.50258 1.50773 1.51588 1.52329 1.52432 1.55171 1.55882 1.56124 1.56573 1.57067 1.57216 1.57477 1.58256 1.58880 1.60019 1.60701 1.61612 1.62214 1.62891 1.63576 1.65249 1.65555 1.67274 1.68257 1.69226 1.69980 1.70851 1.71651 1.73359 1.74551 1.75480 1.76077 1.77363 1.77811 1.78379 1.80214 1.80567 1.81323 1.83083 1.83282 1.83852 1.84665 1.85619 1.86318 1.88249 1.89962 1.90456 1.92624 1.93383 1.94435 1.95335 1.95889 1.96067 1.96923 1.98523 2.00875 2.01717 2.02534 2.04723 2.04799 2.06320 2.06570 2.07413 2.08712 2.11634 2.14289 2.15907 2.16643 2.17430 2.18994 2.21036 2.21394 2.23095 2.23660 2.24092 2.25599 2.27119 2.31438 2.31908 2.35486 2.36797 2.37151 2.38487 2.39824 2.40813 2.41371 2.42371 2.43209 2.45752 2.46341 2.46815 2.47571 2.48198 2.50238 2.51630 2.52430 2.52771 2.53705 2.54412 2.54665 2.55688 2.56724 2.58455 2.58502 2.59492 2.61388 2.62335 2.63362 2.64298 2.65328 2.66535 2.67753 2.68588 2.69271 2.70567 2.71307 2.71922 2.72243 2.73233 2.74034 2.75041 2.75989 2.77047 2.77997 2.79805 2.80815 2.81041 2.82704 2.82898 2.85436 2.86671 2.89046 2.90444 2.91647 2.92905 2.93822 2.94288 2.95810 2.96275 2.96475 2.97539 2.99204 3.01718 3.02851 3.03818 3.04723 3.06265 3.09169 3.12037 3.14252 3.19017 3.21726 3.22203 3.27083 3.29456 3.31963 3.37232 3.38770 3.41373 3.43671 3.47280 3.52721 3.55768 3.56849 3.59458 3.65694 3.70318 3.71775 3.78833 3.79845 3.80365 3.80584 3.80758 3.83336 3.84465 3.87233 3.87984 3.90528 3.92290 3.95275 3.97890 4.00426 4.03700 4.04617 4.05853 4.13625 4.17517 4.24096 4.26113 4.27949 4.35359 4.38479 4.46492 4.55924 4.61847 4.84933 4.86155 5.13825 5.34685 5.57505 23.61364 23.78722 23.93000 23.93647 23.93770 23.94486 23.97984 23.98914 24.00148 24.02306 24.05033 24.11060 24.12364 24.13516 24.21422 35.59901 35.63785 35.72859 35.76166 1-A. 0.3875 -1.2736 0.2402 1.3527 -97.1360 -112.3813 -109.5683 0.7738 -0.4932 -0.2454 9.2259 -6.0194 -3.2064 0.7738 -0.4932 -0.2454 -78.1883 -1.9306 -1.5643 0.5691 -22.0137 -2.6142 16.6729 -0.6687 0.9387 -1.7322 -6288.5991 -1727.8637 -636.0403 -100.1601 -20.7392 21.6511 -2.5215 -7.5472 -2.0862 -1260.9577 -1174.5826 -392.8558 7.9806 3.8848 -15.5874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; 0.000000 1.356210 0.000000 3.553184 2.274509 0.000000 2.772832 2.343752 2.398957 0.000000 2.461468 2.767454 4.765009 4.997741 0.000000 3.245544 3.238830 4.914119 5.439277 1.409284 0.000000 1.284153 2.264835 4.532909 4.053655 1.497438 2.525412 0.000000 3.432508 3.644075 5.421981 5.872162 1.398886 2.431682 2.501274 0.000000 4.538687 4.339922 5.674641 6.602604 2.411088 1.398395 3.793380 2.772414 0.000000 3.321797 3.331739 4.862417 5.108903 2.538792 1.509706 2.945356 3.820427 2.529509 0.000000 4.681445 4.655689 6.120717 6.963716 2.428034 2.817676 3.790028 1.392662 2.412037 4.327355 0.000000 5.129548 4.943176 6.232094 7.282078 2.794785 2.435072 4.292006 2.405258 1.393460 3.818332 1.392643 0.000000 2.391081 3.643226 5.907355 4.995965 2.567971 3.551894 1.502728 3.266030 4.747849 3.853907 4.550611 5.161661 0.000000 4.668660 3.495748 1.333936 2.747078 6.086842 6.207884 5.754327 6.736754 6.948930 6.025439 7.424024 7.519197 7.057500 0.000000 4.108047 3.539676 2.736038 1.337906 6.270975 6.631448 5.387034 7.103210 7.724179 6.227533 8.131119 8.407995 6.318520 2.389162 0.000000 2.399979 1.377626 1.345237 1.334142 4.140783 4.490081 3.546338 4.951196 5.517736 4.351312 5.900817 6.145199 4.790925 2.277484 2.266499 0.000000 4.937127 4.032806 2.380037 2.387613 6.785209 7.009902 6.160204 7.527314 7.923484 6.670153 8.382408 8.561326 7.281367 1.397857 1.396022 2.656755 0.000000 5.964523 4.688651 2.417048 4.250083 7.028369 7.009388 6.938458 7.549046 7.510001 6.906096 8.014339 7.993817 8.323652 1.503921 3.793717 3.646353 2.540208 0.000000 5.012227 4.758282 4.238687 2.414629 7.364607 7.790606 6.280953 8.232137 8.976545 7.277608 9.359754 9.694683 6.948670 3.793146 1.503567 3.631714 2.537366 5.076623 0.000000 3.529821 3.903061 5.693561 5.916826 2.147834 3.409836 2.686752 1.084914 3.857305 4.684861 2.150787 3.390178 3.188168 6.953218 7.136437 5.128809 7.638343 7.830897 8.173734 0.000000 5.318332 5.025238 6.129501 7.172115 3.394396 2.146112 4.667576 3.857525 1.085133 2.720923 3.392433 2.147120 5.602878 7.329206 8.219873 6.085433 8.335782 7.776254 9.481893 4.942424 0.000000 3.320388 3.724800 5.495400 5.272851 2.819977 2.161012 2.836255 4.149005 3.284875 1.093738 4.831553 4.481648 3.339222 6.623592 6.443465 4.754106 7.084365 7.647751 7.314041 4.885303 3.533636 0.000000 2.907667 2.646959 3.932195 4.185711 2.892612 2.161189 2.981082 4.202891 3.225104 1.093810 4.835900 4.439104 4.090165 5.023552 5.225385 3.441539 5.625684 5.949137 6.308243 4.963637 3.433539 1.756409 0.000000 4.390329 4.263805 5.491577 5.955497 3.441107 2.157588 4.021898 4.587518 2.627137 1.091295 4.824782 4.018237 4.866961 6.582470 6.975335 5.162829 7.295173 7.305648 8.043613 5.543255 2.361445 1.769647 1.769824 0.000000 5.521830 5.493176 6.839142 7.742325 3.408390 3.901632 4.652141 2.151492 3.397666 5.411318 1.083965 2.155196 5.293946 8.103901 8.876898 6.681727 9.086271 8.615070 10.105135 2.478272 4.291065 5.895393 5.899683 5.889155 0.000000 6.194136 5.927188 7.019276 8.251538 3.878992 3.411826 5.376244 3.391185 2.149762 4.678699 2.152823 1.084241 6.215908 8.262054 9.329056 7.066878 9.382455 8.583866 10.657046 4.290776 2.468148 5.380370 5.315457 4.685591 2.487703 0.000000 3.121325 4.287816 6.543754 5.693600 2.842202 3.467204 2.147939 3.661849 4.605412 3.585148 4.764021 5.155924 1.095901 7.711581 7.009409 5.465129 7.962265 8.948581 7.623619 3.808295 5.334483 2.855967 4.043383 4.470519 5.569257 6.161837 0.000000 3.120479 4.278318 6.503767 5.725821 2.845881 4.018785 2.149576 3.053067 5.016496 4.633100 4.300744 5.140905 1.095564 7.678909 7.035645 5.457184 7.958361 8.893327 7.679995 2.698011 5.962935 4.213348 4.955615 5.612711 4.858298 6.146372 1.757754 0.000000 2.485567 3.840874 6.000359 4.664371 3.486741 4.431046 2.140854 4.220615 5.708411 4.495132 5.555763 6.184776 1.090296 7.020968 5.925422 4.756170 7.033606 8.388473 6.342886 4.020150 6.525493 3.896158 4.537327 5.524607 6.275590 7.251958 1.784031 1.782227 0.000000 5.999905 5.114964 3.359933 3.367063 7.865053 8.062150 7.233614 8.591194 8.945223 7.678139 9.421499 9.583155 8.324651 2.165914 2.165498 3.739036 1.082284 2.779836 2.778287 8.685918 9.315151 8.091461 6.615664 8.252106 10.102897 10.373944 9.005031 9.002136 8.027314 0.000000 2.073625 1.015981 2.370319 3.230533 2.408426 2.732980 2.505764 3.124477 3.604835 3.136201 3.918305 4.117107 4.000583 3.701448 4.300266 2.034267 4.533166 4.633161 5.625750 3.555309 4.300563 3.771644 2.594847 3.964147 4.752865 5.046399 4.566635 4.505012 4.431344 5.593578 0.000000 6.147074 4.857156 2.709633 4.722243 7.000984 7.083628 7.030356 7.321260 7.469173 7.210039 7.695753 7.765010 8.437374 2.139237 4.407608 3.975404 3.250856 1.093280 5.722430 7.540805 7.806215 8.000702 6.341495 7.644854 8.178379 8.297279 9.123579 8.885834 8.572958 3.535634 4.658734 0.000000 6.165849 4.848631 2.707147 4.721310 6.971694 6.736872 7.038998 7.555885 7.119603 6.552068 7.895961 7.687529 8.470613 2.139503 4.409953 3.973602 3.254632 1.093265 5.726308 7.981615 7.244166 7.371308 5.623577 6.799779 8.547697 8.204204 8.983912 9.087302 8.626486 3.541509 4.662613 1.759372 0.000000 6.819282 5.601797 3.339710 4.789784 8.050982 8.043762 7.865580 8.594305 8.578021 7.857154 9.093433 9.083685 9.203163 2.161611 4.045202 4.437079 2.658714 1.091203 5.101753 8.835278 8.819903 8.553607 6.860269 8.242074 9.684230 9.670862 9.842968 9.795871 9.181192 2.447480 5.646253 1.777909 1.778094 0.000000 6.036431 5.659364 4.780838 3.340728 8.336670 8.710134 7.314519 9.179926 9.844355 8.175119 10.258849 10.561138 8.029144 4.046761 2.163068 4.426980 2.658286 5.104016 1.091309 9.130557 10.304843 8.268475 7.164051 8.880932 10.986102 11.489256 8.702295 8.751350 7.433373 2.448031 6.458514 5.795906 5.799767 4.894709 0.000000 5.016901 4.928119 4.709012 2.697977 7.381728 7.714505 6.232965 8.381703 8.959813 7.024980 9.536441 9.794050 6.779447 4.408469 2.137477 3.954577 3.251479 5.725769 1.093208 8.389154 9.408202 6.940811 6.081820 7.751379 10.353529 10.777266 7.330942 7.607507 6.118134 3.540622 5.847279 6.462585 6.223105 5.797574 1.779601 0.000000 4.995063 4.935777 4.707656 2.702950 7.408213 8.017011 6.223855 8.169257 9.236927 7.640707 9.368708 9.851673 6.740101 4.405501 2.137105 3.955815 3.247348 5.721472 1.093265 7.970086 9.843968 7.605439 6.749550 8.500108 10.048027 10.844426 7.503356 7.367737 6.046356 3.534561 5.842066 6.213872 6.462177 5.793502 1.779342 1.757899 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,1.4796,-.2068;-.2328,.2405,-.1662;-1.932,-1.2712,-.1922;-2.4195,1.0715,-.0222;2.5297,.4015,-.206;2.7418,-.3165,.9879;1.5973,1.5729,-.2361;3.1979,.0253,-1.376;3.6224,-1.4025,.9623;2.0404,.0808,2.2644;4.068,-1.0621,-1.3837;4.2794,-1.7778,-.2078;2.2025,2.9465,-.3073;-3.236,-1.5485,-.1462;-3.7255,.7841,.0191;-1.5936,.0292,-.1284;-4.189,-.5314,-.0401;-3.6203,-3.0008,-.2165;-4.661,1.9556,.1338;3.0249,.5873,-2.2877;3.7966,-1.9609,1.8762;2.2116,1.1355,2.4981;.9581,-.0529,2.1795;2.3921,-.5161,3.1076;4.5741,-1.347,-2.2989;4.9554,-2.6255,-.1992;2.8615,3.121,.5508;2.8217,3.0502,-1.2051;1.4189,3.7046,-.3217;-5.247,-.7566,-.0042;.3373,-.5925,-.2815;-3.2474,-3.4398,-1.1458;-3.1566,-3.5491,.6078;-4.7019,-3.1369,-.1692;-5.7057,1.6418,.1682;-4.4293,2.5274,1.0363;-4.5176,2.6277,-.7165; 0.6730457 0.2012374 0.1736440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 1.52458022e-01 -5.01058623e-01 9.45122216e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005325599 0.011639139 0.002486816 -0.003348936 -0.007793035 -0.002396546 -0.006855802 -0.009841350 -0.001010743 -0.002434889 0.010225179 0.003342617 0.001450169 0.001043674 0.000335463 0.000508664 0.001239636 -0.002683876 -0.008951359 0.001741098 0.002821695 0.001837133 0.000685968 0.005369996 -0.002248729 -0.001514176 -0.004374889 0.000274805 0.001659412 -0.003796293 -0.001145767 -0.002994786 0.004186751 -0.003585117 -0.004109297 -0.000731766 -0.000603395 0.004069840 0.001789469 0.005692800 -0.004559737 -0.002693430 0.007395889 0.002265580 -0.001149918 -0.001407676 0.000403859 0.000328816 0.005044975 -0.000429078 -0.001167187 0.001711198 -0.003495187 -0.001697635 0.003359203 0.002717034 0.000140949 0.000601907 0.000485650 0.001001079 -0.000546254 -0.000254995 -0.001225205 0.000074568 0.001871617 0.000980739 0.002237160 -0.000136243 0.000649912 -0.001168406 -0.000702327 -0.001308487 -0.000408460 -0.000894515 0.001280803 -0.001012537 -0.001235664 -0.000148636 -0.001734593 0.000309965 -0.001541311 -0.000861568 -0.001037189 0.001814408 0.001630239 0.000822705 -0.000184731 0.000922627 -0.000183409 -0.000285200 -0.001271104 -0.002069003 -0.000378328 -0.000533545 -0.001169381 0.002116513 -0.001979719 -0.000349912 -0.001320235 0.002109582 0.000252926 -0.000719269 0.001920776 -0.000763213 -0.000542798 -0.001267969 0.001448188 -0.001371448 -0.000731469 0.000651028 0.002081904 0.011639139 0.003054097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.682927076893 -801.682927434473 -0.000000357580 -801.682927435472 -0.000000001000 -801.682927438625 -0.000000003153 -801.682927438802 -0.000000000177 -801.682927438841 -0.000000000039 -801.682927438865 -0.000000000024 -801.682927438834 0.000000000030 -801.682927439 8 7.981332687240e+02 -4.562427806987e+03 1.612855183837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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) PT41054.800S Mon Feb 6 12:57:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.166783 -0.257684 0.020669 -0.111940 0.511817 -0.036655 -0.334722 -0.079311 -0.291563 -0.631568 -0.213783 -0.008511 -0.502939 0.418864 0.545906 -0.458190 -0.652324 -0.430561 -0.430934 0.122941 0.117130 0.156364 0.167215 0.140413 0.127009 0.125844 0.148111 0.153276 0.164442 0.114936 0.325173 0.162986 0.155650 0.138692 0.134686 0.161953 0.159826 -0.00000 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39892 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35733 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03677 -0.03205 -0.02208 -0.01573 -0.00163 0.00492 0.01363 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 0.06641 0.07110 0.07389 0.07741 0.08103 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10838 0.11290 0.11671 0.11798 0.12529 0.12802 0.13263 0.13701 0.13996 0.14290 0.14740 0.15023 0.15233 0.15611 0.15863 0.16300 0.16885 0.17093 0.17332 0.17955 0.18122 0.18300 0.18362 0.18741 0.19020 0.19227 0.19768 0.19793 0.20075 0.20372 0.20946 0.21416 0.21630 0.21777 0.22273 0.22337 0.22836 0.23114 0.23274 0.23721 0.23806 0.24274 0.24627 0.25193 0.25553 0.26025 0.26059 0.26414 0.26813 0.27050 0.27155 0.27557 0.27863 0.28293 0.28574 0.28845 0.29758 0.29815 0.29997 0.30782 0.31355 0.32096 0.32342 0.32449 0.32889 0.33250 0.33963 0.34213 0.34934 0.35850 0.35986 0.36824 0.37119 0.37842 0.39117 0.39341 0.39868 0.40849 0.41304 0.41770 0.42669 0.42920 0.43979 0.44378 0.44716 0.45775 0.46662 0.47674 0.47898 0.48474 0.49006 0.49720 0.50390 0.51643 0.51842 0.53443 0.54516 0.54871 0.55517 0.56243 0.56545 0.57407 0.57958 0.58551 0.59202 0.59545 0.59836 0.60275 0.60707 0.61212 0.61494 0.62527 0.63018 0.63524 0.63858 0.65226 0.65576 0.65870 0.66717 0.67323 0.67544 0.68182 0.69036 0.69806 0.70216 0.70550 0.71143 0.71650 0.71989 0.73034 0.73078 0.73864 0.74409 0.74692 0.75187 0.75806 0.76783 0.78139 0.78551 0.79689 0.81053 0.82045 0.82986 0.83228 0.83956 0.84267 0.84637 0.85901 0.86616 0.88286 0.89461 0.90118 0.90712 0.91971 0.92350 0.94142 0.94499 0.94597 0.95897 0.96595 0.97290 0.97743 0.98526 0.98990 0.99821 1.00083 1.01381 1.01607 1.01952 1.03024 1.03661 1.04445 1.04997 1.06053 1.07688 1.08414 1.10104 1.10955 1.11332 1.12634 1.15505 1.16042 1.19407 1.21555 1.22882 1.24310 1.24586 1.25588 1.27848 1.31368 1.31838 1.34066 1.34833 1.36316 1.37250 1.37665 1.37921 1.40857 1.41437 1.42796 1.43753 1.45231 1.45603 1.45797 1.47683 1.48209 1.49438 1.49739 1.50279 1.50849 1.51693 1.52191 1.54475 1.55117 1.55616 1.55907 1.56257 1.56634 1.56936 1.58068 1.58502 1.59353 1.60564 1.61396 1.61694 1.62504 1.62617 1.64492 1.65059 1.66597 1.67328 1.68630 1.69305 1.69870 1.71230 1.72800 1.74302 1.75085 1.75346 1.76930 1.77556 1.77902 1.79422 1.80410 1.81112 1.82169 1.82731 1.82792 1.83730 1.85112 1.85699 1.88072 1.89294 1.90162 1.92300 1.92390 1.93648 1.94449 1.95233 1.95488 1.96229 1.98016 2.00331 2.01138 2.01968 2.03686 2.04335 2.05281 2.05801 2.06666 2.07999 2.10043 2.13417 2.14354 2.16161 2.17504 2.18365 2.20353 2.20647 2.22451 2.22806 2.23535 2.24792 2.25858 2.30787 2.31212 2.34023 2.35682 2.36079 2.37456 2.39079 2.40131 2.40608 2.41316 2.42518 2.45012 2.45584 2.46097 2.46961 2.47706 2.48894 2.50910 2.51377 2.52392 2.53168 2.53530 2.53607 2.54852 2.55756 2.57047 2.57634 2.58677 2.60656 2.61274 2.63182 2.63739 2.64109 2.65695 2.67194 2.67737 2.68388 2.69574 2.70080 2.71011 2.71229 2.72855 2.73257 2.74409 2.75210 2.76286 2.77169 2.78254 2.80107 2.80270 2.81887 2.82560 2.83625 2.86101 2.87241 2.88165 2.90214 2.92051 2.92597 2.93654 2.94994 2.95085 2.96179 2.96895 2.98911 3.00810 3.01975 3.02482 3.03158 3.04769 3.08703 3.11333 3.13716 3.17711 3.20123 3.20781 3.25221 3.27554 3.29723 3.35292 3.37557 3.39088 3.41664 3.45113 3.49859 3.54077 3.54495 3.57678 3.63197 3.68580 3.70299 3.77186 3.78802 3.79267 3.79642 3.80138 3.82287 3.83488 3.86400 3.86946 3.90288 3.91245 3.95002 3.97288 3.98471 4.02924 4.03768 4.04566 4.11266 4.16907 4.22442 4.24658 4.27440 4.34148 4.37463 4.44443 4.54995 4.60535 4.82203 4.84722 5.11472 5.32662 5.53179 23.61025 23.76566 23.90317 23.90670 23.91672 23.92052 23.96267 23.97203 23.98751 24.00391 24.02835 24.08287 24.09432 24.10611 24.18379 35.57837 35.61243 35.70511 35.73470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127392 -0.238489 0.024686 -0.104223 0.645088 -0.099788 -0.341143 -0.101733 -0.306842 -0.643724 -0.196677 -0.036644 -0.496765 0.384746 0.526820 -0.462475 -0.613568 -0.431114 -0.433851 0.124603 0.118796 0.160799 0.172049 0.139893 0.128515 0.127431 0.152166 0.153468 0.165846 0.115824 0.322938 0.159945 0.158692 0.138598 0.135619 0.161354 0.161770 -0.00000 1.58786180e-01 -5.25254509e-01 1.05115381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4036 -1.3351 0.2672 1.4201 -96.7432 -112.1728 -110.0936 1.1036 -1.2561 -0.7632 9.5933 -5.8363 -3.7570 1.1036 -1.2561 -0.7632 -78.9060 -3.2496 -0.6977 1.6296 -21.1422 -7.7850 16.6231 -0.2473 1.9007 -3.2822 -6292.7016 -1758.6760 -630.3739 -98.9205 -49.3423 21.8903 -4.3755 -10.6161 -6.1715 -1265.6659 -1177.9767 -395.6328 6.8587 7.4213 -13.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -801.6829274 2.447E-9 3.749E-6 6.3510713,-4.5456757,-1.8053957,-0.0206363,-2.9131678,-0.0396535 C01 [X(C15H18N4)] -0.1878121 -0.4730601 -0.2304244 -0.000006913 0.000004858 -0.000000143 0.000011372 -0.000003024 0.000000608 0.000011125 0.000000072 -0.000002667 0.000009060 -0.000004835 -0.000002564 0.000003028 0.000009368 -0.000000200 0.000001723 -0.000000115 -0.000003385 0.000008038 -0.000009879 -0.000002534 -0.000003486 -0.000000263 0.000002001 0.000001130 -0.000001871 -0.000001603 -0.000004021 -0.000002521 0.000005164 0.000000723 -0.000000726 0.000002474 -0.000001540 -0.000002332 -0.000000291 -0.000002742 0.000001668 0.000000701 -0.000015316 -0.000004463 -0.000002044 -0.000008450 0.000008958 0.000003961 -0.000011379 0.000002580 0.000004012 0.000006902 -0.000000100 -0.000001718 0.000000354 0.000004612 0.000002293 -0.000002864 -0.000003862 0.000000221 0.000000039 -0.000000794 0.000000895 -0.000000203 -0.000000471 -0.000000243 0.000002449 0.000000717 -0.000000086 0.000000204 -0.000000564 -0.000003213 -0.000001162 0.000001081 -0.000001694 0.000000284 0.000000299 0.000001111 -0.000000270 -0.000000215 -0.000000615 -0.000000323 0.000000266 0.000000295 0.000000521 0.000000340 0.000000786 0.000000498 0.000000848 0.000000761 -0.000000001 -0.000000028 0.000000094 -0.000001865 0.000000644 0.000000029 -0.000000183 -0.000002120 0.000000035 0.000000095 -0.000000990 -0.000000883 0.000000875 -0.000000820 -0.000000242 0.000001312 0.000000637 -0.000000113 0.000000792 0.000001487 -0.000001312 0.000000193 0.000001556 0.000000108 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization ferimzone_E CONF13 gas EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; Optimization ferimzone_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/gas/CONF13/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3562 1.2842 1.3776 1.016 1.3339 1.3452 1.3379 1.3341 1.4093 1.4974 1.3989 1.3984 1.5097 1.5027 1.3927 1.0849 1.3935 1.0851 1.0937 1.0938 1.0913 1.3926 1.084 1.0842 1.0959 1.0956 1.0903 1.3979 1.5039 1.396 1.5036 1.0823 1.0933 1.0933 1.0912 1.0913 1.0932 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.1096 122.7734 121.2204 115.5692 116.4378 116.0383 120.6131 119.978 119.4084 118.3521 120.8207 120.8266 124.3036 117.9684 117.728 120.8661 119.1665 119.9654 121.4319 119.0309 119.5371 111.2047 111.2145 111.0783 106.8182 108.1713 108.1818 119.4357 120.1061 120.4582 119.9343 119.8539 120.2117 110.5182 110.6693 110.2901 106.6605 109.381 109.2424 121.1875 116.6707 122.1417 121.6807 116.2545 122.0648 113.2966 119.5948 127.104 117.5508 121.1649 121.2843 109.8997 109.9218 111.822 107.1502 108.9537 108.9715 111.9594 109.7891 109.7563 109.1041 109.0765 107.0254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 179.7988 -8.1263 -1.0294 178.8684 175.3269 -5.3922 2.8376 -177.8814 0.1339 -179.9733 179.3179 0.1018 0.2688 -179.7902 -179.4747 -0.3027 179.9946 -0.2783 -0.2895 179.4376 -74.2281 105.8739 106.0544 -73.8437 0.5168 -179.9915 -179.7638 -0.2721 -0.0827 179.7819 -179.8098 0.0548 -53.8707 65.044 -174.4033 125.8497 -115.2357 5.317 121.2352 -120.8365 0.1621 -58.8601 59.0682 -179.9332 -0.3627 179.5849 -179.8504 0.0972 0.2356 -179.8733 -179.6283 0.2628 -0.0124 -179.903 -179.9598 0.1495 -0.1501 179.9091 179.963 0.0222 -59.0559 58.6387 179.8103 120.8358 -121.4696 -0.298 -0.0625 179.8782 180.0 -0.0593 -179.6288 -58.2891 59.0891 0.312 121.6517 -120.9701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00040 0.00082 0.00243 0.00425 0.00608 0.00917 0.01280 0.01559 0.01639 0.01730 0.01744 0.01826 0.02075 0.02117 0.02134 0.02323 0.02449 0.02542 0.02597 0.02607 0.02724 0.02744 0.02870 0.05152 0.05470 0.05476 0.05493 0.05630 0.05702 0.05718 0.05726 0.05898 0.07196 0.11068 0.11394 0.11806 0.12144 0.12196 0.12257 0.12283 0.12286 0.12446 0.12546 0.13466 0.14097 0.14193 0.14541 0.14644 0.14660 0.14873 0.15127 0.17212 0.17588 0.18706 0.19212 0.19327 0.19504 0.19812 0.20390 0.20702 0.21651 0.22043 0.22161 0.23641 0.24732 0.28660 0.29935 0.30292 0.30754 0.31362 0.31740 0.32531 0.32906 0.33068 0.33284 0.33306 0.33511 0.33636 0.33783 0.34186 0.34290 0.34380 0.34428 0.34484 0.35284 0.35432 0.35518 0.35695 0.35897 0.36190 0.37959 0.41096 0.42892 0.44325 0.45273 0.46095 0.46208 0.46450 0.47311 0.50127 0.50804 0.54219 0.58495 0.74146 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00091382 0.00000068 0.00000064 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.56286 2.42670 2.60334 1.91993 2.52077 2.54213 2.52828 2.52116 2.66316 2.82975 2.64351 2.64258 2.85293 2.83974 2.63175 2.05019 2.63326 2.05060 2.06686 2.06700 2.06225 2.63171 2.04840 2.04892 2.07095 2.07032 2.06036 2.64157 2.84200 2.63810 2.84133 2.04522 2.06600 2.06597 2.06207 2.06227 2.06586 2.06597 2.06140 2.14280 2.11570 2.01706 2.03222 2.02525 2.10509 2.09401 2.08407 2.06563 2.10872 2.10882 2.16951 2.05894 2.05474 2.10951 2.07985 2.09379 2.11939 2.07748 2.08632 1.94089 1.94106 1.93868 1.86433 1.88794 1.88813 2.08455 2.09625 2.10239 2.09325 2.09185 2.09809 1.92891 1.93154 1.92493 1.86158 1.90906 1.90664 2.11512 2.03629 2.13177 2.12373 2.02902 2.13043 1.97740 2.08732 2.21838 2.05165 2.11473 2.11681 1.91811 1.91850 1.95166 1.87012 1.90160 1.90191 1.95406 1.91618 1.91561 1.90423 1.90374 1.86795 3.13808 -0.14183 -0.01797 3.12184 3.06003 -0.09411 0.04953 -3.10462 0.00234 -3.14113 3.12969 0.00178 0.00469 -3.13793 -3.13242 -0.00528 3.14150 -0.00486 -0.00505 3.13178 -1.29552 1.84785 1.85100 -1.28882 0.00902 -3.14144 -3.13747 -0.00475 -0.00144 3.13779 -3.13827 0.00096 -0.94022 1.13523 -3.04391 2.19649 -2.01124 0.09280 2.11595 -2.10900 0.00283 -1.02730 1.03093 -3.14043 -0.00633 3.13435 -3.13898 0.00170 0.00411 -3.13938 -3.13510 0.00459 -0.00022 -3.13990 -3.14089 0.00261 -0.00262 3.14001 3.14095 0.00039 -1.03072 1.02344 3.13828 2.10898 -2.12004 -0.00520 -0.00109 3.13947 3.14159 -0.00104 -3.13511 -1.01734 1.03130 0.00544 2.12322 -2.11133 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00005 -0.00005 0.00005 -0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00007 -0.00002 0.00000 -0.00005 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00004 -0.00007 0.00005 -0.00001 -0.00025 0.00014 -0.00014 -0.00013 0.00029 0.00032 -0.00008 -0.00005 0.00000 0.00004 0.00005 0.00002 -0.00002 -0.00011 -0.00004 -0.00001 -0.00004 0.00004 -0.00008 0.00000 0.00055 0.00054 0.00058 0.00057 0.00008 0.00005 0.00005 0.00001 0.00002 -0.00002 -0.00006 -0.00010 0.00236 0.00232 0.00225 0.00244 0.00240 0.00234 0.00004 0.00005 0.00002 0.00005 0.00006 0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00007 0.00002 -0.00003 0.00002 -0.00005 0.00000 -0.00004 -0.00004 -0.00007 -0.00008 0.00101 0.00101 0.00095 0.00105 0.00105 0.00098 0.00004 0.00005 0.00014 0.00015 -0.00136 -0.00145 -0.00145 -0.00144 -0.00154 -0.00154 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00005 -0.00005 0.00005 -0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00007 -0.00002 0.00000 -0.00005 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00004 -0.00007 0.00005 -0.00001 -0.00025 0.00014 -0.00014 -0.00013 0.00029 0.00032 -0.00008 -0.00005 0.00000 0.00004 0.00005 0.00002 -0.00002 -0.00011 -0.00004 -0.00001 -0.00004 0.00004 -0.00008 0.00000 0.00055 0.00054 0.00058 0.00057 0.00008 0.00005 0.00005 0.00001 0.00002 -0.00002 -0.00006 -0.00010 0.00236 0.00232 0.00225 0.00244 0.00240 0.00234 0.00004 0.00005 0.00002 0.00005 0.00006 0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00007 0.00002 -0.00003 0.00002 -0.00005 0.00000 -0.00004 -0.00004 -0.00007 -0.00008 0.00101 0.00101 0.00095 0.00105 0.00105 0.00098 0.00004 0.00005 0.00014 0.00015 -0.00136 -0.00145 -0.00145 -0.00144 -0.00154 -0.00154 2.56286 2.42669 2.60330 1.91992 2.52075 2.54214 2.52826 2.52116 2.66318 2.82973 2.64354 2.64260 2.85292 2.83977 2.63174 2.05019 2.63325 2.05061 2.06684 2.06703 2.06226 2.63173 2.04840 2.04892 2.07095 2.07032 2.06036 2.64159 2.84200 2.63811 2.84133 2.04522 2.06599 2.06599 2.06208 2.06228 2.06589 2.06596 2.06142 2.14283 2.11569 2.01708 2.03224 2.02526 2.10514 2.09399 2.08405 2.06563 2.10877 2.10877 2.16955 2.05891 2.05472 2.10953 2.07985 2.09377 2.11940 2.07747 2.08631 1.94096 1.94104 1.93868 1.86428 1.88798 1.88809 2.08455 2.09624 2.10240 2.09324 2.09184 2.09810 1.92892 1.93154 1.92492 1.86158 1.90907 1.90662 2.11512 2.03630 2.13176 2.12373 2.02903 2.13043 1.97740 2.08734 2.21837 2.05164 2.11473 2.11682 1.91814 1.91849 1.95167 1.87011 1.90163 1.90186 1.95406 1.91617 1.91565 1.90416 1.90380 1.86794 3.13783 -0.14169 -0.01811 3.12172 3.06032 -0.09379 0.04945 -3.10467 0.00234 -3.14109 3.12973 0.00180 0.00467 -3.13804 -3.13246 -0.00530 3.14145 -0.00482 -0.00513 3.13178 -1.29498 1.84838 1.85158 -1.28825 0.00910 -3.14140 -3.13742 -0.00474 -0.00142 3.13777 -3.13833 0.00086 -0.93786 1.13755 -3.04166 2.19893 -2.00884 0.09514 2.11599 -2.10895 0.00285 -1.02725 1.03099 -3.14039 -0.00636 3.13434 -3.13897 0.00172 0.00414 -3.13940 -3.13503 0.00461 -0.00024 -3.13988 -3.14094 0.00261 -0.00265 3.13996 3.14088 0.00031 -1.02971 1.02445 3.13923 2.11003 -2.11900 -0.00422 -0.00105 3.13952 -3.14146 -0.00089 -3.13647 -1.01879 1.02985 0.00400 2.12168 -2.11287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.006239 0.000914 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.984668e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.7881959801 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317689928 0.000000 1.356210 0.000000 3.553184 2.274509 0.000000 2.772832 2.343752 2.398957 0.000000 2.461468 2.767454 4.765009 4.997741 0.000000 3.245544 3.238830 4.914119 5.439277 1.409284 0.000000 1.284153 2.264835 4.532909 4.053655 1.497438 2.525412 0.000000 3.432508 3.644075 5.421981 5.872162 1.398886 2.431682 2.501274 0.000000 4.538687 4.339922 5.674641 6.602604 2.411088 1.398395 3.793380 2.772414 0.000000 3.321797 3.331739 4.862417 5.108903 2.538792 1.509706 2.945356 3.820427 2.529509 0.000000 4.681445 4.655689 6.120717 6.963716 2.428034 2.817676 3.790028 1.392662 2.412037 4.327355 0.000000 5.129548 4.943176 6.232094 7.282078 2.794785 2.435072 4.292006 2.405258 1.393460 3.818332 1.392643 0.000000 2.391081 3.643226 5.907355 4.995965 2.567971 3.551894 1.502728 3.266030 4.747849 3.853907 4.550611 5.161661 0.000000 4.668660 3.495748 1.333936 2.747078 6.086842 6.207884 5.754327 6.736754 6.948930 6.025439 7.424024 7.519197 7.057500 0.000000 4.108047 3.539676 2.736038 1.337906 6.270975 6.631448 5.387034 7.103210 7.724179 6.227533 8.131119 8.407995 6.318520 2.389162 0.000000 2.399979 1.377626 1.345237 1.334142 4.140783 4.490081 3.546338 4.951196 5.517736 4.351312 5.900817 6.145199 4.790925 2.277484 2.266499 0.000000 4.937127 4.032806 2.380037 2.387613 6.785209 7.009902 6.160204 7.527314 7.923484 6.670153 8.382408 8.561326 7.281367 1.397857 1.396022 2.656755 0.000000 5.964523 4.688651 2.417048 4.250083 7.028369 7.009388 6.938458 7.549046 7.510001 6.906096 8.014339 7.993817 8.323652 1.503921 3.793717 3.646353 2.540208 0.000000 5.012227 4.758282 4.238687 2.414629 7.364607 7.790606 6.280953 8.232137 8.976545 7.277608 9.359754 9.694683 6.948670 3.793146 1.503567 3.631714 2.537366 5.076623 0.000000 3.529821 3.903061 5.693561 5.916826 2.147834 3.409836 2.686752 1.084914 3.857305 4.684861 2.150787 3.390178 3.188168 6.953218 7.136437 5.128809 7.638343 7.830897 8.173734 0.000000 5.318332 5.025238 6.129501 7.172115 3.394396 2.146112 4.667576 3.857525 1.085133 2.720923 3.392433 2.147120 5.602878 7.329206 8.219873 6.085433 8.335782 7.776254 9.481893 4.942424 0.000000 3.320388 3.724800 5.495400 5.272851 2.819977 2.161012 2.836255 4.149005 3.284875 1.093738 4.831553 4.481648 3.339222 6.623592 6.443465 4.754106 7.084365 7.647751 7.314041 4.885303 3.533636 0.000000 2.907667 2.646959 3.932195 4.185711 2.892612 2.161189 2.981082 4.202891 3.225104 1.093810 4.835900 4.439104 4.090165 5.023552 5.225385 3.441539 5.625684 5.949137 6.308243 4.963637 3.433539 1.756409 0.000000 4.390329 4.263805 5.491577 5.955497 3.441107 2.157588 4.021898 4.587518 2.627137 1.091295 4.824782 4.018237 4.866961 6.582470 6.975335 5.162829 7.295173 7.305648 8.043613 5.543255 2.361445 1.769647 1.769824 0.000000 5.521830 5.493176 6.839142 7.742325 3.408390 3.901632 4.652141 2.151492 3.397666 5.411318 1.083965 2.155196 5.293946 8.103901 8.876898 6.681727 9.086271 8.615070 10.105135 2.478272 4.291065 5.895393 5.899683 5.889155 0.000000 6.194136 5.927188 7.019276 8.251538 3.878992 3.411826 5.376244 3.391185 2.149762 4.678699 2.152823 1.084241 6.215908 8.262054 9.329056 7.066878 9.382455 8.583866 10.657046 4.290776 2.468148 5.380370 5.315457 4.685591 2.487703 0.000000 3.121325 4.287816 6.543754 5.693600 2.842202 3.467204 2.147939 3.661849 4.605412 3.585148 4.764021 5.155924 1.095901 7.711581 7.009409 5.465129 7.962265 8.948581 7.623619 3.808295 5.334483 2.855967 4.043383 4.470519 5.569257 6.161837 0.000000 3.120479 4.278318 6.503767 5.725821 2.845881 4.018785 2.149576 3.053067 5.016496 4.633100 4.300744 5.140905 1.095564 7.678909 7.035645 5.457184 7.958361 8.893327 7.679995 2.698011 5.962935 4.213348 4.955615 5.612711 4.858298 6.146372 1.757754 0.000000 2.485567 3.840874 6.000359 4.664371 3.486741 4.431046 2.140854 4.220615 5.708411 4.495132 5.555763 6.184776 1.090296 7.020968 5.925422 4.756170 7.033606 8.388473 6.342886 4.020150 6.525493 3.896158 4.537327 5.524607 6.275590 7.251958 1.784031 1.782227 0.000000 5.999905 5.114964 3.359933 3.367063 7.865053 8.062150 7.233614 8.591194 8.945223 7.678139 9.421499 9.583155 8.324651 2.165914 2.165498 3.739036 1.082284 2.779836 2.778287 8.685918 9.315151 8.091461 6.615664 8.252106 10.102897 10.373944 9.005031 9.002136 8.027314 0.000000 2.073625 1.015981 2.370319 3.230533 2.408426 2.732980 2.505764 3.124477 3.604835 3.136201 3.918305 4.117107 4.000583 3.701448 4.300266 2.034267 4.533166 4.633161 5.625750 3.555309 4.300563 3.771644 2.594847 3.964147 4.752865 5.046399 4.566635 4.505012 4.431344 5.593578 0.000000 6.147074 4.857156 2.709633 4.722243 7.000984 7.083628 7.030356 7.321260 7.469173 7.210039 7.695753 7.765010 8.437374 2.139237 4.407608 3.975404 3.250856 1.093280 5.722430 7.540805 7.806215 8.000702 6.341495 7.644854 8.178379 8.297279 9.123579 8.885834 8.572958 3.535634 4.658734 0.000000 6.165849 4.848631 2.707147 4.721310 6.971694 6.736872 7.038998 7.555885 7.119603 6.552068 7.895961 7.687529 8.470613 2.139503 4.409953 3.973602 3.254632 1.093265 5.726308 7.981615 7.244166 7.371308 5.623577 6.799779 8.547697 8.204204 8.983912 9.087302 8.626486 3.541509 4.662613 1.759372 0.000000 6.819282 5.601797 3.339710 4.789784 8.050982 8.043762 7.865580 8.594305 8.578021 7.857154 9.093433 9.083685 9.203163 2.161611 4.045202 4.437079 2.658714 1.091203 5.101753 8.835278 8.819903 8.553607 6.860269 8.242074 9.684230 9.670862 9.842968 9.795871 9.181192 2.447480 5.646253 1.777909 1.778094 0.000000 6.036431 5.659364 4.780838 3.340728 8.336670 8.710134 7.314519 9.179926 9.844355 8.175119 10.258849 10.561138 8.029144 4.046761 2.163068 4.426980 2.658286 5.104016 1.091309 9.130557 10.304843 8.268475 7.164051 8.880932 10.986102 11.489256 8.702295 8.751350 7.433373 2.448031 6.458514 5.795906 5.799767 4.894709 0.000000 5.016901 4.928119 4.709012 2.697977 7.381728 7.714505 6.232965 8.381703 8.959813 7.024980 9.536441 9.794050 6.779447 4.408469 2.137477 3.954577 3.251479 5.725769 1.093208 8.389154 9.408202 6.940811 6.081820 7.751379 10.353529 10.777266 7.330942 7.607507 6.118134 3.540622 5.847279 6.462585 6.223105 5.797574 1.779601 0.000000 4.995063 4.935777 4.707656 2.702950 7.408213 8.017011 6.223855 8.169257 9.236927 7.640707 9.368708 9.851673 6.740101 4.405501 2.137105 3.955815 3.247348 5.721472 1.093265 7.970086 9.843968 7.605439 6.749550 8.500108 10.048027 10.844426 7.503356 7.367737 6.046356 3.534561 5.842066 6.213872 6.462177 5.793502 1.779342 1.757899 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,1.4796,-.2068;-.2328,.2405,-.1662;-1.932,-1.2712,-.1922;-2.4195,1.0715,-.0222;2.5297,.4015,-.206;2.7418,-.3165,.9879;1.5973,1.5729,-.2361;3.1979,.0253,-1.376;3.6224,-1.4025,.9623;2.0404,.0808,2.2644;4.068,-1.0621,-1.3837;4.2794,-1.7778,-.2078;2.2025,2.9465,-.3073;-3.236,-1.5485,-.1462;-3.7255,.7841,.0191;-1.5936,.0292,-.1284;-4.189,-.5314,-.0401;-3.6203,-3.0008,-.2165;-4.661,1.9556,.1338;3.0249,.5873,-2.2877;3.7966,-1.9609,1.8762;2.2116,1.1355,2.4981;.9581,-.0529,2.1795;2.3921,-.5161,3.1076;4.5741,-1.347,-2.2989;4.9554,-2.6255,-.1992;2.8615,3.121,.5508;2.8217,3.0502,-1.2051;1.4189,3.7046,-.3217;-5.247,-.7566,-.0042;.3373,-.5925,-.2815;-3.2474,-3.4398,-1.1458;-3.1566,-3.5491,.6078;-4.7019,-3.1369,-.1692;-5.7057,1.6418,.1682;-4.4293,2.5274,1.0363;-4.5176,2.6277,-.7165; 0.6730457 0.2012374 0.1736440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927438873 -801.682927439 1 7.981332688847e+02 -4.562427805444e+03 1.612855182133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11461 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686593480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 3.01D+02 8.28D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 6.33D+01 1.45D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 5.26D-01 8.64D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.74D-03 3.96D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 4.65D-06 2.02D-04. 103 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 7.53D-09 1.00D-05. 30 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 9.67D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 1.14D-14 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 691 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.012 -6.559 215.947 -11.538 -0.754 161.259 376.782 -12.832 330.906 -20.023 -4.756 263.343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19634.600S Mon Feb 6 13:38:07 2023 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39892 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35733 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03677 -0.03205 -0.02208 -0.01573 -0.00163 0.00492 0.01363 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 0.06641 0.07110 0.07389 0.07741 0.08103 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10838 0.11290 0.11671 0.11798 0.12529 0.12802 0.13263 0.13701 0.13996 0.14290 0.14740 0.15023 0.15233 0.15611 0.15863 0.16300 0.16885 0.17093 0.17332 0.17955 0.18122 0.18300 0.18362 0.18741 0.19020 0.19227 0.19768 0.19793 0.20075 0.20372 0.20946 0.21416 0.21630 0.21777 0.22273 0.22337 0.22836 0.23114 0.23274 0.23721 0.23806 0.24274 0.24627 0.25193 0.25553 0.26025 0.26059 0.26414 0.26813 0.27050 0.27155 0.27557 0.27863 0.28293 0.28574 0.28845 0.29758 0.29815 0.29997 0.30782 0.31355 0.32096 0.32342 0.32449 0.32889 0.33250 0.33963 0.34213 0.34934 0.35850 0.35986 0.36824 0.37119 0.37842 0.39117 0.39341 0.39868 0.40849 0.41304 0.41770 0.42669 0.42920 0.43979 0.44378 0.44716 0.45775 0.46662 0.47674 0.47898 0.48474 0.49006 0.49720 0.50390 0.51643 0.51842 0.53443 0.54516 0.54871 0.55517 0.56243 0.56545 0.57407 0.57958 0.58551 0.59202 0.59545 0.59836 0.60275 0.60707 0.61212 0.61494 0.62527 0.63018 0.63524 0.63858 0.65226 0.65576 0.65870 0.66717 0.67323 0.67544 0.68182 0.69036 0.69806 0.70216 0.70550 0.71143 0.71650 0.71989 0.73034 0.73078 0.73864 0.74409 0.74692 0.75187 0.75806 0.76783 0.78139 0.78551 0.79689 0.81053 0.82045 0.82986 0.83228 0.83956 0.84267 0.84637 0.85901 0.86616 0.88286 0.89461 0.90118 0.90712 0.91971 0.92350 0.94142 0.94499 0.94597 0.95897 0.96595 0.97290 0.97743 0.98526 0.98990 0.99821 1.00083 1.01381 1.01607 1.01952 1.03024 1.03661 1.04445 1.04997 1.06053 1.07688 1.08414 1.10104 1.10955 1.11332 1.12634 1.15505 1.16042 1.19407 1.21555 1.22882 1.24310 1.24586 1.25588 1.27848 1.31368 1.31838 1.34066 1.34833 1.36316 1.37250 1.37665 1.37921 1.40857 1.41437 1.42796 1.43753 1.45231 1.45603 1.45797 1.47683 1.48209 1.49438 1.49739 1.50279 1.50849 1.51693 1.52191 1.54475 1.55117 1.55616 1.55907 1.56257 1.56634 1.56936 1.58068 1.58502 1.59353 1.60564 1.61396 1.61694 1.62504 1.62617 1.64492 1.65059 1.66597 1.67328 1.68630 1.69305 1.69870 1.71230 1.72800 1.74302 1.75085 1.75346 1.76930 1.77556 1.77902 1.79422 1.80410 1.81112 1.82169 1.82731 1.82792 1.83730 1.85112 1.85699 1.88072 1.89294 1.90162 1.92300 1.92390 1.93648 1.94449 1.95233 1.95488 1.96229 1.98016 2.00331 2.01138 2.01968 2.03686 2.04335 2.05281 2.05801 2.06666 2.07999 2.10043 2.13417 2.14354 2.16161 2.17504 2.18365 2.20353 2.20647 2.22451 2.22806 2.23535 2.24792 2.25858 2.30787 2.31212 2.34023 2.35682 2.36079 2.37456 2.39079 2.40131 2.40608 2.41316 2.42518 2.45012 2.45584 2.46097 2.46961 2.47706 2.48894 2.50910 2.51377 2.52392 2.53168 2.53530 2.53607 2.54852 2.55756 2.57047 2.57634 2.58677 2.60656 2.61274 2.63182 2.63739 2.64109 2.65695 2.67194 2.67737 2.68388 2.69574 2.70080 2.71011 2.71229 2.72855 2.73257 2.74409 2.75210 2.76286 2.77169 2.78254 2.80107 2.80270 2.81887 2.82560 2.83625 2.86101 2.87241 2.88165 2.90214 2.92051 2.92597 2.93654 2.94994 2.95085 2.96179 2.96895 2.98911 3.00810 3.01975 3.02482 3.03158 3.04769 3.08703 3.11333 3.13716 3.17711 3.20123 3.20781 3.25221 3.27554 3.29723 3.35292 3.37557 3.39088 3.41664 3.45113 3.49859 3.54077 3.54495 3.57678 3.63197 3.68580 3.70299 3.77186 3.78802 3.79267 3.79642 3.80138 3.82287 3.83488 3.86400 3.86946 3.90288 3.91245 3.95002 3.97288 3.98471 4.02924 4.03768 4.04566 4.11266 4.16907 4.22442 4.24658 4.27440 4.34148 4.37463 4.44443 4.54995 4.60535 4.82203 4.84722 5.11472 5.32662 5.53179 23.61025 23.76566 23.90317 23.90670 23.91672 23.92052 23.96267 23.97203 23.98751 24.00391 24.02835 24.08287 24.09432 24.10611 24.18379 35.57837 35.61243 35.70511 35.73470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127392 -0.238489 0.024686 -0.104223 0.645088 -0.099788 -0.341143 -0.101733 -0.306842 -0.643724 -0.196677 -0.036644 -0.496765 0.384746 0.526820 -0.462475 -0.613567 -0.431114 -0.433851 0.124603 0.118796 0.160799 0.172049 0.139893 0.128515 0.127431 0.152166 0.153468 0.165846 0.115824 0.322938 0.159945 0.158692 0.138598 0.135619 0.161354 0.161770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C C C C C C C 0.127392 0.084449 0.024686 -0.104223 0.645088 -0.099788 -0.341143 0.022870 -0.188046 -0.170984 -0.068162 0.090786 -0.025285 0.384746 0.526820 -0.462475 -0.497744 0.026121 0.024892 -0.00000 1.58785878e-01 -5.25255096e-01 1.05114949e-01 2.84012291e+02 -6.55946054e+00 2.15946666e+02 -1.15375182e+01 -7.53994475e-01 1.61258920e+02 -0.0007 -0.0005 -0.0005 2.7223 3.3400 5.1073 24.5098 30.2536 43.8427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5058 30.2511 43.8424 59.6487 64.4220 74.6390 105.1393 114.1545 156.0221 168.5473 170.4887 181.0238 211.0143 217.7098 235.5025 262.6954 304.4666 341.5891 349.8318 398.1773 418.5620 474.2818 489.5534 536.6631 549.0716 563.8425 565.4013 576.0747 582.1709 626.2108 639.9065 653.6976 714.9987 747.0649 763.6581 779.0128 806.7677 824.3475 832.4867 883.7737 958.2232 961.8405 977.1167 1001.4888 1008.6033 1014.2527 1025.5193 1042.8239 1047.2534 1053.1000 1059.6400 1064.1816 1066.3331 1076.7744 1101.4769 1156.1601 1178.4124 1194.4679 1204.4798 1223.0371 1267.0915 1295.8898 1305.8159 1322.2231 1363.7718 1372.8247 1403.9722 1407.6836 1414.0238 1424.0963 1467.1883 1474.7588 1475.1539 1476.0006 1477.0236 1478.6256 1488.1562 1489.2617 1496.4162 1498.0863 1516.7038 1558.0175 1599.4987 1608.4703 1615.9577 1640.0802 1678.6280 3010.4557 3027.3680 3033.0510 3033.3064 3055.0896 3079.0554 3091.6932 3092.4414 3105.8242 3114.2277 3114.6749 3121.4290 3155.2693 3161.4149 3173.3863 3187.4197 3191.2832 3512.0978 4.0395 3.7509 4.7794 1.0884 3.2030 1.0784 3.9509 1.1505 3.7126 3.0551 2.9294 1.0947 4.9798 4.8423 2.9996 2.9910 2.9751 3.6885 4.4734 3.3289 4.0464 3.0256 4.0282 4.5051 4.1447 4.6835 3.4371 1.3219 3.2010 4.4535 4.3301 3.4274 4.9394 1.8230 3.7004 2.0900 7.0830 4.6455 1.2313 1.3149 3.2238 1.4023 2.9478 1.3095 4.1504 1.5713 1.6971 1.6111 1.5541 1.6584 1.5970 1.9960 1.8894 2.6719 3.2792 1.6853 3.3419 1.1247 1.4804 2.6496 7.6221 4.1092 1.8116 3.7174 3.5313 2.1104 1.2894 1.2414 1.4416 1.2312 1.7022 1.0817 1.0447 1.0792 1.0440 1.6524 1.1095 1.1117 1.6008 1.5502 2.0468 2.5558 6.9378 5.6422 5.2392 5.5373 8.6662 1.0377 1.0364 1.0355 1.0354 1.0992 1.1000 1.1001 1.1000 1.1019 1.1032 1.1029 1.1001 1.0864 1.0887 1.0925 1.0977 1.0922 1.0756 0.0014 0.0020 0.0054 0.0023 0.0078 0.0035 0.0257 0.0088 0.0532 0.0511 0.0502 0.0211 0.1306 0.1352 0.0980 0.1216 0.1625 0.2536 0.3226 0.3110 0.4177 0.4010 0.5688 0.7645 0.7362 0.8773 0.6474 0.2585 0.6392 1.0289 1.0447 0.8629 1.4878 0.5994 1.2715 0.7473 2.7162 1.8600 0.5028 0.6051 1.7440 0.7643 1.6582 0.7738 2.4876 0.9523 1.0516 1.0323 1.0042 1.0836 1.0565 1.3318 1.2658 1.8252 2.3440 1.3272 2.7343 0.9455 1.2654 2.3351 7.2101 4.0658 1.8201 3.8291 3.8696 2.3434 1.4975 1.4494 1.6983 1.4712 2.1588 1.3861 1.3394 1.3852 1.3419 2.1286 1.4477 1.4527 2.1120 2.0498 2.7741 3.6552 10.4578 8.6005 8.0607 8.7757 14.3875 5.5412 5.5966 5.6126 5.6129 6.0444 6.1443 6.1957 6.1979 6.2624 6.3041 6.3041 6.3151 6.3724 6.4111 6.4824 6.5705 6.5539 7.8171 0.1642 0.3497 0.7190 0.0488 2.6333 0.8055 1.1720 0.0626 1.9188 1.0100 0.1932 0.1817 0.2597 0.3557 9.1281 2.1217 0.3563 0.8876 2.8639 3.1739 2.4039 6.5065 3.8180 3.3267 10.8635 1.8478 0.8110 42.8551 6.0785 6.0695 3.0319 2.6597 0.7325 30.1599 7.5192 37.9015 6.8060 1.6128 16.0023 0.1906 9.7750 0.8353 3.1304 0.0067 17.7535 1.3122 4.2605 2.0726 0.2286 7.8946 0.0176 8.7403 3.4870 7.9630 62.6477 31.9088 129.6312 0.6418 13.8677 2.8720 8.0880 56.4224 5.6498 10.2045 113.8175 119.4851 29.3232 9.8829 2.9894 2.3744 5.3901 16.9570 5.1647 10.9421 10.8819 25.0025 53.8747 81.7326 89.8096 67.0380 6.4330 514.5088 727.5392 2.0756 233.7296 3.4643 13.6521 34.9282 18.3024 18.9595 10.4085 15.4316 7.3896 7.3696 9.3502 17.1956 13.4410 24.4598 12.3256 5.8563 1.6332 20.2894 20.0888 7.6371 41.7557 0.00 -0.01 -0.12 0.00 -0.01 -0.10 -0.01 0.00 -0.11 0.01 -0.01 0.07 0.00 -0.01 -0.02 -0.06 0.02 0.01 0.00 -0.01 -0.09 0.08 -0.03 0.02 -0.05 0.03 0.08 -0.13 0.04 -0.04 0.09 -0.02 0.10 0.02 0.01 0.13 0.00 -0.01 -0.13 -0.00 0.00 -0.06 0.02 -0.01 0.13 0.00 -0.01 -0.05 0.01 0.00 0.07 -0.02 0.01 -0.14 0.03 -0.01 0.28 0.13 -0.05 0.00 -0.09 0.05 0.10 -0.18 0.06 -0.07 -0.12 0.00 -0.09 -0.15 0.09 -0.00 0.14 -0.03 0.13 0.03 0.01 0.18 -0.01 0.02 -0.13 0.02 -0.04 -0.13 0.00 -0.01 -0.17 0.01 0.00 0.12 -0.00 -0.01 -0.14 -0.10 0.08 -0.20 0.06 -0.06 -0.22 -0.01 0.01 -0.05 0.03 -0.01 0.31 0.08 -0.08 0.31 -0.01 0.06 0.32 -0.00 0.00 0.05 0.00 0.00 0.09 0.01 -0.00 -0.04 -0.00 -0.01 0.07 -0.01 -0.01 0.00 0.08 0.08 0.04 -0.00 0.00 0.01 -0.13 -0.11 -0.03 0.06 0.06 0.04 0.19 0.19 0.06 -0.15 -0.13 -0.02 -0.06 -0.04 0.01 0.00 -0.00 -0.03 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.00 -0.00 0.04 0.00 -0.01 -0.07 0.01 -0.00 -0.19 -0.01 -0.02 0.05 -0.21 -0.18 -0.06 0.13 0.13 0.07 0.30 0.18 0.02 0.17 0.29 0.13 0.18 0.19 0.07 -0.24 -0.21 -0.05 -0.07 -0.05 0.02 0.03 0.01 -0.06 -0.02 -0.02 -0.05 0.01 0.00 -0.02 -0.00 -0.02 -0.12 0.01 0.01 0.06 0.03 0.06 -0.21 -0.00 -0.05 -0.21 0.01 -0.01 -0.22 -0.01 -0.03 -0.01 -0.05 -0.08 0.10 0.03 0.03 0.10 -0.03 -0.10 0.05 -0.04 -0.09 0.12 -0.10 -0.04 0.04 -0.01 -0.02 0.05 0.01 -0.04 -0.01 0.08 -0.01 -0.00 -0.04 -0.08 -0.02 0.05 0.00 -0.01 0.19 0.08 0.01 0.06 -0.05 -0.00 0.15 0.09 0.00 0.23 0.13 0.01 -0.08 -0.07 -0.11 -0.12 0.02 -0.03 -0.02 0.04 -0.01 -0.05 -0.05 0.07 -0.08 0.06 -0.06 -0.19 0.04 -0.07 0.02 0.08 -0.03 -0.00 -0.02 -0.01 0.25 0.11 0.02 -0.03 -0.03 -0.02 0.07 -0.15 0.02 0.13 -0.00 0.00 0.18 0.13 0.01 0.31 0.20 0.03 -0.04 -0.01 -0.15 -0.12 -0.09 -0.14 -0.10 -0.09 -0.10 -0.09 0.11 -0.11 -0.06 -0.10 0.09 -0.15 0.04 -0.05 -0.26 0.01 -0.05 -0.19 0.09 -0.13 0.01 0.13 -0.10 -0.00 0.04 0.00 0.11 0.10 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.02 0.01 0.03 0.00 0.01 0.01 0.02 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.02 0.04 0.01 0.01 0.04 -0.00 -0.00 0.04 -0.00 0.00 0.06 -0.00 -0.01 -0.01 -0.50 0.17 -0.29 0.43 -0.13 -0.36 0.01 -0.03 0.52 0.00 0.01 0.03 0.04 0.05 -0.06 -0.03 -0.03 -0.06 -0.02 -0.03 -0.07 -0.02 -0.04 -0.19 -0.04 -0.02 -0.10 0.00 -0.01 -0.08 -0.01 -0.02 0.00 0.05 0.03 0.02 -0.02 -0.02 0.02 -0.05 -0.05 -0.01 0.09 0.06 0.03 0.07 0.06 0.02 -0.01 -0.02 -0.00 0.06 0.04 0.02 -0.01 -0.02 0.21 -0.04 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.03 -0.12 -0.02 0.01 0.06 -0.07 0.00 0.08 0.03 0.03 0.06 -0.11 -0.08 -0.03 0.14 0.10 0.04 0.20 0.03 0.07 0.06 0.19 -0.01 -0.02 -0.01 0.00 -0.04 -0.04 -0.01 0.09 0.07 0.03 -0.08 -0.11 0.29 0.06 0.08 0.27 -0.01 -0.01 0.24 -0.02 0.03 0.15 -0.01 -0.04 -0.14 0.12 -0.12 0.22 -0.27 0.09 0.25 -0.08 0.04 -0.13 0.03 0.04 0.25 0.18 0.11 -0.04 -0.11 -0.06 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -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 -0.03 0.00 0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 0.02 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.04 -0.01 -0.01 -0.04 0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 0.00 0.01 0.05 0.01 -0.02 -0.04 -0.00 -0.02 0.00 0.00 -0.09 0.02 -0.03 0.50 0.34 0.36 -0.34 -0.38 -0.32 -0.35 -0.01 -0.09 -0.01 0.06 -0.12 0.01 0.00 -0.10 0.01 0.12 -0.08 0.01 0.04 0.09 0.03 -0.02 0.04 0.01 -0.02 0.03 0.01 0.05 0.11 0.03 -0.12 -0.03 -0.03 0.02 0.07 0.02 -0.04 0.04 -0.00 -0.14 -0.04 -0.03 -0.17 0.09 -0.02 -0.02 -0.02 0.00 0.11 0.00 -0.00 0.06 -0.12 0.01 0.03 0.03 -0.01 -0.12 0.00 0.00 0.19 0.07 -0.01 0.10 0.15 0.05 -0.18 -0.09 -0.05 0.20 0.03 0.09 -0.00 0.26 -0.00 -0.09 -0.04 -0.01 -0.04 0.04 -0.00 -0.22 -0.11 -0.06 -0.20 0.19 -0.01 -0.17 0.14 -0.01 -0.26 0.00 -0.05 0.02 0.09 -0.02 0.09 -0.10 0.01 -0.15 -0.02 -0.00 -0.15 -0.03 -0.00 -0.13 0.08 0.01 0.17 0.15 -0.01 0.24 0.07 -0.02 0.24 0.05 -0.02 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.01 -0.00 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.04 0.01 0.01 0.04 0.02 0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.04 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.04 -0.01 0.00 0.04 0.03 0.02 -0.03 -0.05 -0.01 0.54 -0.13 0.27 -0.02 0.56 -0.12 -0.33 -0.35 -0.09 0.06 0.05 0.02 0.02 -0.00 -0.00 0.03 -0.00 -0.05 -0.00 -0.04 -0.05 0.02 -0.01 -0.04 -0.01 -0.01 0.00 -0.02 0.01 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.03 -0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.00 0.01 -0.02 0.15 0.02 -0.02 0.16 -0.01 -0.02 -0.14 -0.06 0.03 -0.10 0.00 -0.02 -0.07 0.04 -0.06 -0.10 -0.05 0.04 -0.01 -0.11 0.12 -0.16 0.07 -0.04 0.00 0.02 0.01 0.04 0.03 -0.02 0.20 0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.02 0.12 -0.00 0.01 -0.12 -0.01 -0.00 -0.03 0.01 0.00 -0.04 0.08 -0.10 -0.13 -0.09 0.08 0.03 0.03 0.10 -0.14 -0.12 0.28 -0.23 -0.25 0.08 -0.13 0.12 -0.07 0.04 0.04 0.03 0.11 -0.07 -0.18 0.31 0.15 0.12 0.29 0.05 0.00 0.24 -0.01 0.02 -0.27 0.00 -0.01 -0.04 -0.01 0.03 -0.04 -0.01 -0.03 -0.05 -0.01 0.00 -0.03 0.01 0.01 -0.05 0.00 0.04 -0.06 0.03 -0.03 -0.07 0.02 -0.03 0.01 -0.03 -0.00 0.02 -0.05 0.02 -0.03 -0.06 0.01 -0.04 0.07 0.01 -0.03 0.04 0.00 -0.03 0.03 -0.02 -0.02 0.17 0.05 0.01 -0.07 -0.09 -0.03 0.15 0.14 -0.01 0.13 0.01 0.03 -0.05 -0.10 -0.01 -0.01 0.00 0.06 -0.04 -0.00 0.03 -0.06 -0.01 0.02 -0.05 0.02 -0.01 -0.05 -0.02 0.11 -0.03 0.00 -0.04 -0.11 -0.04 -0.03 0.27 0.10 0.02 -0.16 -0.13 -0.04 0.03 0.21 -0.25 0.15 -0.03 0.16 0.35 0.35 0.05 0.21 0.05 0.06 -0.13 -0.17 -0.01 -0.11 0.01 0.13 0.09 0.04 0.13 -0.03 -0.02 -0.01 -0.04 -0.03 0.17 -0.06 -0.03 0.04 0.02 0.04 -0.04 -0.08 -0.03 -0.04 -0.04 -0.00 -0.11 -0.10 -0.07 -0.09 -0.19 -0.02 -0.02 -0.08 -0.03 -0.02 -0.01 0.01 0.03 0.01 -0.00 0.03 0.01 -0.01 -0.04 0.02 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.05 -0.03 -0.02 0.01 0.04 0.01 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 0.02 0.03 0.01 0.01 -0.00 0.01 0.02 -0.01 0.08 0.03 -0.00 0.09 0.02 -0.01 0.01 0.03 -0.01 0.29 0.00 0.01 -0.15 0.03 0.02 -0.16 -0.07 -0.05 -0.03 0.03 0.06 0.02 -0.01 -0.04 0.04 -0.07 0.07 -0.10 -0.16 -0.09 -0.04 -0.04 -0.03 -0.01 0.05 0.06 0.03 0.08 -0.05 -0.03 -0.07 0.03 -0.03 0.02 0.01 0.11 0.04 -0.02 0.40 0.02 0.01 -0.03 0.16 0.13 -0.14 -0.16 -0.12 -0.14 -0.01 0.02 -0.35 0.02 0.06 -0.40 -0.17 0.06 -0.13 0.27 -0.02 -0.16 0.00 -0.00 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.03 -0.01 0.02 -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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.04 -0.04 -0.00 0.02 -0.00 0.01 0.05 -0.00 0.03 0.00 0.02 -0.01 -0.01 0.02 0.45 -0.20 -0.30 -0.47 0.17 -0.30 0.01 0.02 0.55 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.03 0.03 0.02 0.02 0.03 -0.00 -0.00 0.05 0.00 -0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.23 0.02 -0.02 0.31 -0.00 0.01 -0.24 0.01 -0.00 -0.14 -0.02 -0.02 -0.08 -0.05 0.01 -0.06 -0.00 -0.01 0.01 -0.00 -0.04 -0.06 -0.03 0.03 -0.00 -0.08 0.07 -0.10 0.02 -0.02 -0.01 0.02 0.02 0.02 0.00 -0.02 0.02 0.01 0.00 -0.09 0.02 0.00 -0.06 0.01 -0.01 -0.09 0.01 -0.00 0.03 0.02 -0.01 0.13 0.04 0.01 0.07 0.01 -0.07 -0.08 -0.04 0.06 0.02 0.00 0.05 -0.09 -0.09 0.17 -0.15 -0.18 0.04 -0.08 0.05 -0.04 0.02 0.05 0.05 0.07 -0.22 0.07 0.17 0.23 -0.10 0.17 0.00 -0.02 -0.24 0.02 -0.01 0.21 0.01 0.00 0.09 -0.09 -0.15 0.15 0.12 0.12 0.15 0.02 -0.02 0.28 0.04 0.03 0.16 0.14 -0.05 0.09 -0.02 0.06 0.10 0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.02 0.02 -0.30 0.01 -0.02 0.37 0.01 0.00 0.02 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.01 -0.10 -0.00 -0.01 0.12 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.14 -0.02 0.00 -0.17 0.01 0.02 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.03 -0.04 0.03 0.05 0.01 0.02 -0.01 0.01 -0.00 -0.02 -0.02 -0.01 -0.03 0.03 0.00 0.03 -0.02 0.00 0.00 0.00 -0.07 -0.01 0.00 -0.04 -0.02 0.01 -0.20 -0.15 -0.17 0.16 0.15 0.15 0.17 0.01 -0.02 0.36 -0.03 0.01 -0.40 -0.25 0.11 -0.18 0.19 -0.10 -0.21 -0.03 0.04 -0.01 -0.00 0.01 -0.01 0.01 -0.05 0.00 0.02 -0.04 0.00 -0.12 -0.05 0.01 -0.10 -0.03 0.01 -0.03 -0.02 0.01 -0.08 0.05 0.01 -0.10 -0.03 -0.03 0.05 0.10 0.05 0.02 0.15 0.00 -0.02 0.09 -0.02 0.21 -0.13 -0.02 -0.00 -0.03 0.00 0.02 -0.02 -0.00 0.01 -0.04 -0.00 0.01 -0.02 -0.00 -0.05 -0.02 -0.00 0.08 0.02 -0.00 -0.09 0.10 0.04 -0.09 -0.07 -0.05 0.06 0.14 -0.12 0.04 0.07 0.23 0.19 0.23 0.09 0.12 0.25 0.03 0.04 0.13 -0.04 0.22 -0.24 -0.01 0.27 -0.31 -0.00 0.38 0.05 -0.09 0.01 -0.01 -0.00 0.04 0.04 0.01 -0.07 -0.03 -0.00 -0.08 -0.04 -0.00 -0.06 0.03 -0.00 0.06 0.08 -0.00 0.11 0.01 -0.01 0.12 0.01 -0.01 -0.06 -0.03 -0.02 -0.04 -0.02 -0.02 -0.00 0.05 0.00 -0.00 0.04 0.01 -0.09 -0.07 -0.02 -0.07 -0.07 -0.02 -0.07 -0.05 -0.02 -0.06 -0.06 -0.01 -0.06 -0.07 -0.02 0.08 0.01 0.03 0.06 0.03 0.03 0.05 0.02 0.02 -0.16 -0.01 0.01 0.02 0.03 0.00 0.00 0.04 0.00 -0.02 0.03 0.00 -0.00 0.02 0.00 0.24 -0.03 -0.01 0.09 0.11 0.00 -0.06 -0.07 -0.01 -0.07 -0.07 -0.02 0.11 0.03 -0.09 0.07 0.00 0.19 0.20 0.09 0.04 0.15 0.11 0.05 0.13 0.08 0.04 -0.19 0.04 0.02 -0.17 0.08 0.02 -0.24 -0.09 0.02 -0.00 0.02 -0.00 -0.05 -0.03 0.01 0.34 0.06 -0.01 0.34 0.06 -0.02 0.26 -0.24 -0.03 0.05 0.21 0.01 0.15 0.09 -0.01 0.16 0.09 -0.00 -0.00 -0.03 -0.01 -0.04 -0.02 0.01 -0.08 -0.00 0.01 -0.07 -0.04 0.00 0.07 0.04 0.03 0.08 0.07 0.03 0.00 -0.02 0.01 0.09 0.10 0.02 0.07 0.07 0.02 -0.06 0.02 -0.03 -0.05 -0.01 -0.03 -0.08 -0.04 -0.04 0.10 -0.07 0.00 -0.08 -0.02 0.00 -0.07 -0.02 0.00 -0.06 -0.02 0.00 -0.11 -0.03 0.00 0.14 -0.09 -0.01 0.10 0.13 0.00 0.12 0.14 0.05 0.10 0.07 0.02 -0.10 0.01 0.04 -0.05 0.01 -0.18 -0.17 -0.02 -0.01 -0.13 -0.07 -0.05 -0.19 -0.13 -0.08 0.13 -0.15 -0.01 0.10 -0.14 -0.00 0.19 0.02 0.01 -0.11 -0.02 0.00 -0.06 -0.04 0.00 0.24 -0.00 -0.01 0.24 0.00 -0.01 0.16 -0.30 -0.03 0.04 0.34 0.02 0.24 0.09 -0.01 0.23 0.09 -0.00 -0.03 0.17 0.01 -0.03 0.14 0.02 -0.00 -0.04 -0.01 -0.08 -0.08 -0.00 -0.02 0.04 -0.07 -0.01 0.02 -0.06 -0.01 0.12 -0.07 0.03 -0.08 -0.02 -0.03 0.00 -0.01 0.11 -0.13 0.04 0.06 -0.07 0.05 0.04 -0.05 0.07 0.03 0.14 0.01 -0.02 -0.06 -0.00 -0.07 -0.08 -0.00 -0.03 -0.01 0.00 -0.06 -0.08 -0.00 -0.08 -0.06 0.00 0.13 0.07 -0.00 0.08 -0.15 -0.08 -0.09 0.05 0.03 0.10 -0.15 0.16 0.10 -0.16 0.16 0.24 -0.22 -0.08 0.08 -0.08 0.07 0.06 -0.03 0.13 0.01 0.07 0.04 0.05 0.19 0.03 0.04 0.15 0.04 -0.05 -0.11 -0.00 0.03 0.19 0.00 -0.12 -0.09 0.00 -0.12 -0.09 0.00 -0.09 0.01 0.01 0.06 0.32 0.02 0.29 0.03 -0.02 0.29 0.03 -0.01 0.02 0.04 0.33 -0.02 0.04 -0.27 -0.00 -0.01 0.05 -0.02 -0.02 0.01 0.02 -0.02 -0.00 0.02 -0.04 -0.02 0.03 0.02 0.22 -0.00 -0.03 -0.01 0.02 -0.05 0.00 -0.02 0.08 -0.09 0.01 -0.02 0.01 0.04 -0.02 0.00 -0.02 0.03 -0.10 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.01 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.01 -0.00 -0.04 -0.02 0.01 -0.04 0.01 0.00 0.09 -0.19 -0.02 0.10 -0.12 -0.08 0.15 -0.01 0.02 -0.01 0.01 0.07 0.01 -0.00 -0.06 0.42 -0.15 -0.01 -0.30 -0.13 -0.07 -0.03 -0.45 -0.02 -0.02 -0.05 0.01 0.06 -0.26 -0.01 0.00 -0.02 -0.03 -0.04 -0.02 -0.02 -0.01 -0.03 0.01 0.08 -0.02 0.05 0.02 -0.02 0.08 -0.00 -0.02 -0.07 -0.04 0.15 -0.01 -0.05 -0.08 0.00 -0.00 0.01 0.05 0.03 -0.01 -0.07 0.01 -0.12 -0.06 0.11 -0.05 -0.08 -0.03 -0.06 0.10 0.05 -0.05 -0.02 0.16 0.02 0.08 -0.12 0.10 0.01 -0.03 0.02 -0.11 -0.01 0.05 0.01 -0.09 -0.01 0.01 0.02 0.00 0.05 0.04 0.00 0.01 -0.02 -0.01 0.04 0.05 -0.00 0.04 0.03 -0.00 -0.04 -0.03 -0.00 0.23 0.07 -0.06 0.01 0.26 0.07 0.07 -0.17 0.33 0.08 -0.16 0.24 0.25 -0.30 -0.11 0.04 -0.09 0.06 -0.21 -0.09 0.11 -0.01 -0.17 0.02 0.07 -0.17 0.02 0.10 0.00 -0.06 0.04 0.07 -0.01 -0.00 -0.03 -0.19 0.06 0.05 -0.00 0.06 0.04 -0.00 0.04 -0.02 -0.01 -0.00 -0.15 -0.01 -0.12 -0.01 0.01 -0.12 -0.01 -0.00 -0.14 0.11 -0.03 -0.08 0.12 0.03 0.12 -0.00 -0.01 -0.01 0.02 0.00 -0.11 -0.10 0.01 0.02 -0.09 0.00 -0.13 -0.05 0.00 0.11 0.08 0.09 0.18 0.02 0.04 -0.01 0.04 -0.07 -0.02 -0.02 0.01 -0.04 -0.12 -0.05 -0.10 -0.10 0.01 0.13 -0.02 -0.01 0.02 -0.01 -0.00 -0.01 0.04 0.00 0.11 -0.03 -0.01 -0.06 0.04 0.01 0.06 0.00 -0.00 0.28 0.22 0.14 0.34 0.15 0.08 0.02 0.07 -0.20 -0.01 0.09 -0.13 -0.10 0.13 0.03 -0.05 0.01 -0.02 -0.13 -0.20 -0.13 -0.10 -0.12 0.02 -0.11 -0.08 0.01 -0.10 -0.10 0.03 0.12 -0.09 -0.01 -0.03 0.16 -0.01 -0.16 -0.04 0.00 -0.16 -0.05 0.01 -0.08 0.24 0.02 0.04 0.07 0.01 0.11 -0.01 -0.01 0.10 -0.00 -0.00 -0.07 0.02 0.01 -0.04 0.02 0.00 0.04 -0.00 -0.00 -0.00 0.02 -0.00 0.03 0.04 0.01 0.24 0.18 0.05 -0.08 -0.02 0.00 -0.11 -0.09 -0.03 -0.06 -0.06 -0.02 -0.01 -0.01 -0.03 0.13 0.09 0.05 -0.04 -0.06 -0.01 -0.03 -0.08 0.00 0.05 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.05 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 -0.32 -0.28 -0.11 -0.32 -0.25 -0.09 -0.20 -0.03 0.19 0.03 -0.14 -0.33 -0.16 -0.12 -0.04 0.21 0.16 0.07 -0.19 -0.18 -0.06 -0.01 -0.13 0.00 -0.01 -0.14 0.01 0.04 -0.01 -0.01 0.05 -0.03 -0.00 -0.03 0.04 -0.07 -0.04 -0.01 0.00 -0.04 -0.01 0.00 -0.01 0.08 0.01 0.00 0.02 0.00 0.02 0.01 -0.00 0.02 0.01 0.00 0.13 -0.09 0.04 -0.02 0.02 -0.03 0.11 0.05 -0.00 -0.12 0.01 0.01 0.07 -0.06 -0.02 -0.06 0.05 0.07 0.12 -0.13 -0.05 0.02 -0.01 -0.07 -0.06 0.07 -0.01 -0.06 0.02 0.15 0.02 0.01 -0.10 -0.06 0.10 -0.03 -0.06 -0.08 0.00 0.15 -0.02 -0.01 -0.12 -0.07 0.01 -0.02 0.10 0.00 0.03 -0.10 -0.01 -0.06 0.04 0.01 0.03 0.07 0.00 -0.05 0.04 -0.03 -0.02 0.00 -0.06 -0.06 0.01 0.21 -0.06 0.00 0.20 0.00 -0.04 0.09 0.04 -0.05 -0.07 -0.06 0.10 0.03 -0.11 0.02 0.02 -0.07 0.08 0.01 -0.22 -0.24 0.03 0.06 -0.26 -0.02 -0.13 -0.08 0.09 -0.20 -0.06 0.00 -0.19 -0.06 0.01 -0.09 0.31 0.02 -0.04 0.32 0.02 0.20 0.03 -0.02 0.20 0.02 -0.01 0.04 0.10 0.05 0.00 0.08 0.00 -0.14 0.08 0.02 0.09 0.11 -0.01 -0.04 -0.12 0.01 -0.01 0.03 0.12 0.05 -0.02 -0.10 0.02 -0.08 0.01 0.04 0.04 -0.05 -0.10 0.06 0.16 0.13 0.00 -0.10 -0.04 -0.04 -0.11 -0.02 0.03 -0.01 -0.14 -0.06 -0.00 0.13 -0.02 -0.00 -0.00 0.05 0.00 -0.03 0.01 0.00 -0.04 -0.16 -0.01 0.10 -0.13 -0.01 -0.01 -0.00 0.06 0.15 -0.00 -0.09 -0.13 0.07 0.16 -0.09 0.05 0.06 -0.16 0.07 0.19 0.20 0.10 -0.10 -0.12 -0.11 -0.07 -0.09 0.05 0.04 -0.02 0.20 0.02 -0.14 -0.08 0.04 -0.07 0.21 0.01 0.00 0.12 -0.31 0.01 -0.12 -0.00 0.02 -0.10 -0.00 -0.03 -0.27 -0.01 0.13 -0.21 -0.02 0.04 -0.11 -0.01 0.06 -0.13 -0.01 0.00 -0.06 -0.04 -0.07 0.01 -0.02 -0.06 0.11 -0.01 0.04 0.22 0.03 0.06 0.07 -0.02 0.01 -0.00 -0.08 -0.00 -0.03 0.08 -0.01 0.07 -0.04 -0.05 -0.02 0.04 0.06 -0.05 -0.10 -0.09 0.00 0.06 0.01 0.06 0.09 -0.01 -0.06 0.01 -0.00 -0.12 0.00 0.08 0.00 -0.02 -0.06 0.14 0.01 0.09 -0.03 -0.00 -0.07 -0.21 -0.01 0.09 -0.05 -0.01 -0.02 0.01 -0.07 -0.15 -0.02 0.06 0.08 -0.06 -0.07 0.06 -0.05 -0.02 0.12 -0.07 -0.14 -0.15 -0.11 0.06 0.06 0.11 0.06 0.03 -0.02 -0.03 -0.03 -0.15 -0.02 0.01 -0.04 -0.03 0.07 0.08 0.01 -0.12 -0.10 0.54 -0.14 -0.24 -0.02 -0.14 -0.27 -0.01 -0.09 -0.10 -0.01 0.08 -0.03 0.00 0.12 -0.07 -0.01 0.10 -0.04 0.00 -0.04 0.02 0.02 -0.04 0.00 -0.01 0.07 -0.14 -0.03 0.03 0.04 0.01 0.03 0.03 0.03 -0.03 0.01 0.04 -0.03 0.03 -0.02 0.05 -0.05 0.03 -0.01 -0.00 -0.07 -0.06 0.04 0.08 0.04 -0.07 -0.07 0.07 -0.01 -0.05 0.02 0.03 -0.00 0.05 -0.13 0.01 -0.01 0.19 -0.01 -0.03 -0.06 -0.00 0.15 0.06 -0.00 -0.03 -0.23 -0.01 -0.19 0.25 0.02 0.02 -0.05 0.04 -0.01 -0.05 -0.10 -0.04 0.05 0.05 -0.06 0.05 0.09 -0.06 0.06 0.10 -0.03 -0.07 -0.11 0.08 0.00 0.03 0.03 -0.03 0.00 0.04 0.01 0.01 0.07 0.08 0.01 0.15 0.05 -0.00 0.01 0.02 0.09 -0.04 -0.22 -0.02 -0.06 -0.28 -0.02 -0.03 -0.20 -0.03 -0.15 0.12 0.03 -0.27 0.25 0.05 -0.31 0.30 0.04 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.14 0.01 -0.03 0.14 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.29 -0.01 0.00 -0.28 0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.03 0.01 -0.00 -0.02 -0.02 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.00 0.19 0.13 0.41 -0.12 -0.11 -0.32 -0.16 -0.00 0.02 -0.23 0.02 -0.04 0.22 0.26 -0.30 0.11 -0.23 0.25 0.16 -0.03 0.01 0.00 -0.03 0.03 -0.05 -0.00 -0.02 -0.01 0.01 -0.03 -0.00 0.01 0.01 -0.00 -0.01 0.02 0.01 -0.02 0.01 0.03 0.03 -0.03 -0.00 -0.00 0.02 -0.04 -0.04 0.02 0.03 0.04 -0.03 -0.04 0.02 -0.02 -0.02 -0.00 -0.01 0.00 -0.02 0.03 -0.04 0.02 -0.01 0.02 0.00 -0.03 0.01 -0.01 0.01 0.01 0.02 0.05 0.00 0.02 -0.03 -0.00 0.01 -0.05 -0.01 -0.01 0.00 -0.05 -0.04 0.01 0.05 -0.04 0.02 0.07 -0.03 0.01 0.03 0.02 -0.03 -0.05 0.00 -0.03 0.02 0.02 0.00 -0.01 -0.01 -0.06 -0.01 0.02 0.02 -0.01 -0.01 0.02 0.02 0.09 -0.03 0.95 0.03 0.02 0.02 0.06 0.11 0.02 0.02 0.01 0.03 0.02 -0.06 -0.03 -0.02 -0.00 -0.01 0.03 -0.05 -0.02 -0.11 0.00 0.02 -0.06 -0.01 0.02 -0.00 0.03 0.01 -0.00 0.02 0.00 0.11 0.13 0.06 -0.03 0.03 0.03 -0.11 0.02 -0.02 0.10 -0.01 0.07 -0.08 -0.05 -0.11 -0.03 0.04 0.07 -0.04 -0.14 -0.08 0.18 0.05 -0.01 -0.02 -0.06 0.00 0.02 0.03 0.02 0.02 -0.04 -0.01 -0.03 0.02 -0.00 0.01 -0.01 -0.01 0.01 0.08 0.00 0.07 -0.08 -0.01 0.02 -0.08 0.04 -0.21 -0.17 -0.16 -0.01 0.05 0.02 -0.03 0.05 0.08 -0.01 0.07 0.08 -0.27 -0.24 -0.18 0.26 0.11 0.09 0.02 -0.22 0.01 0.03 -0.17 0.02 0.14 0.09 0.01 0.01 -0.01 -0.01 -0.09 0.03 -0.49 0.01 0.09 -0.00 0.00 0.05 -0.00 0.01 0.10 -0.01 0.06 -0.05 0.00 0.10 -0.10 -0.01 0.08 -0.08 -0.00 0.03 0.20 0.00 -0.01 0.18 0.01 -0.01 -0.10 -0.00 0.04 -0.10 -0.01 0.12 -0.04 -0.02 0.06 -0.01 0.03 0.06 -0.12 -0.04 0.05 0.09 -0.11 -0.07 -0.08 0.10 0.03 -0.02 -0.01 -0.10 0.00 -0.03 -0.02 0.16 0.07 -0.10 -0.18 0.01 -0.08 0.02 0.01 0.04 0.04 0.01 0.04 -0.09 -0.02 -0.04 0.07 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.05 0.07 -0.10 -0.17 -0.21 0.04 0.01 -0.02 0.02 0.03 -0.04 -0.03 0.03 -0.03 -0.01 -0.17 -0.23 0.01 0.01 0.18 0.00 -0.16 -0.08 0.03 -0.12 0.01 0.01 -0.28 -0.37 0.04 -0.05 0.13 -0.01 0.13 0.29 -0.01 0.10 0.06 0.00 0.10 0.05 -0.01 0.03 -0.17 -0.02 0.02 -0.14 -0.02 -0.13 0.04 0.01 -0.12 0.02 -0.00 -0.00 0.04 -0.21 0.01 0.02 0.11 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.03 -0.06 0.06 -0.04 0.01 -0.00 0.39 0.05 -0.07 -0.08 -0.04 0.12 -0.05 -0.01 0.01 0.02 0.10 -0.06 -0.07 -0.04 -0.00 -0.00 -0.03 -0.05 0.05 -0.01 -0.00 0.04 0.01 0.00 0.05 0.01 -0.01 -0.06 -0.01 0.01 -0.04 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.11 -0.04 -0.08 -0.00 0.18 -0.03 -0.02 -0.01 0.10 -0.01 -0.04 0.08 0.09 -0.06 -0.07 0.20 -0.06 -0.02 -0.06 -0.02 0.16 0.12 0.33 -0.14 -0.19 -0.40 -0.11 -0.06 -0.09 -0.17 -0.01 0.02 -0.11 -0.01 0.06 -0.33 0.02 0.06 -0.02 -0.01 -0.05 -0.02 -0.00 -0.02 -0.03 -0.00 -0.01 -0.04 -0.07 0.06 -0.02 0.03 -0.05 -0.03 -0.00 0.02 -0.05 0.00 0.01 -0.06 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.07 0.01 -0.01 -0.02 -0.01 0.02 -0.01 0.00 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 -0.22 -0.01 0.01 -0.23 0.02 -0.02 0.27 0.00 -0.01 0.17 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 0.02 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.00 -0.01 0.01 0.03 0.01 0.06 -0.02 -0.04 -0.07 -0.02 -0.02 -0.03 -0.03 0.02 -0.03 0.49 -0.00 0.02 -0.19 -0.08 -0.30 0.09 0.09 0.28 0.11 0.01 -0.01 0.15 0.01 -0.01 0.16 0.21 -0.25 0.08 -0.21 0.24 0.13 0.10 0.05 0.02 0.16 0.04 -0.02 -0.01 0.06 0.00 0.01 -0.04 -0.00 -0.10 0.06 0.09 -0.04 0.11 -0.07 0.07 -0.06 -0.04 -0.04 -0.04 0.27 -0.07 0.14 -0.20 0.05 -0.01 -0.12 -0.03 -0.01 0.08 0.09 -0.07 -0.03 -0.08 -0.19 0.00 -0.03 0.00 0.00 -0.03 -0.02 0.00 0.12 0.03 -0.00 -0.09 -0.02 0.00 -0.03 -0.07 -0.00 -0.05 0.05 0.01 -0.02 -0.05 0.27 -0.18 0.21 -0.14 0.02 -0.03 -0.04 0.05 -0.04 -0.09 0.10 -0.07 -0.19 -0.17 0.20 -0.06 0.06 -0.09 0.11 -0.13 -0.13 0.03 -0.09 -0.04 0.01 -0.23 -0.35 0.04 -0.09 -0.02 -0.00 0.20 0.06 0.11 -0.04 -0.07 -0.01 -0.04 -0.08 -0.00 -0.03 -0.06 -0.00 -0.05 0.06 0.00 -0.05 0.05 0.01 -0.05 0.04 0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.10 -0.08 -0.04 0.11 0.09 0.04 -0.01 0.01 0.01 0.02 0.02 -0.00 -0.08 -0.07 -0.02 0.02 0.02 0.01 -0.10 -0.08 -0.03 0.02 0.02 0.01 0.01 0.03 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.43 0.34 0.12 0.09 0.05 0.03 -0.16 0.01 0.17 0.05 -0.10 -0.21 -0.10 -0.07 0.00 0.30 0.23 0.09 0.42 0.34 0.12 0.01 0.05 -0.01 -0.00 0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.02 -0.03 0.07 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.08 0.03 -0.01 0.22 -0.07 -0.01 -0.01 0.15 -0.00 0.02 -0.00 -0.01 -0.07 -0.04 -0.08 0.04 -0.02 0.02 -0.10 0.06 0.03 0.05 0.07 -0.11 0.05 -0.08 0.06 -0.04 0.02 0.09 0.01 0.00 -0.00 0.07 0.02 0.02 -0.04 -0.03 0.01 0.01 0.01 0.01 -0.04 -0.04 0.01 0.16 0.06 0.01 -0.11 -0.07 -0.01 -0.02 -0.07 -0.00 -0.07 0.07 0.01 -0.04 -0.08 -0.19 -0.18 -0.29 -0.02 -0.04 0.03 0.07 -0.04 0.03 0.08 -0.06 0.05 0.12 -0.26 -0.31 -0.06 -0.20 -0.21 -0.16 0.01 -0.10 -0.02 -0.02 -0.18 0.00 0.09 0.11 -0.03 -0.10 -0.10 -0.03 0.33 -0.01 0.10 -0.10 -0.11 -0.01 -0.10 -0.14 0.00 -0.04 0.04 0.00 -0.09 0.14 0.01 -0.05 0.07 0.00 -0.03 0.05 0.00 -0.03 0.03 0.01 0.05 0.00 -0.01 -0.00 0.04 -0.00 0.01 -0.01 -0.00 0.15 0.14 0.02 -0.04 -0.05 -0.01 -0.04 0.02 -0.02 -0.06 -0.03 -0.07 0.02 -0.03 0.02 -0.03 0.00 0.03 -0.00 0.00 0.01 -0.08 -0.09 -0.03 -0.05 -0.08 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.02 0.00 0.05 0.02 -0.06 0.41 0.28 0.14 0.02 0.01 -0.01 -0.03 0.04 0.09 -0.01 0.02 0.04 0.43 0.32 0.15 0.38 0.28 0.07 -0.02 -0.20 0.01 -0.00 -0.14 0.02 0.05 0.03 0.01 -0.03 -0.02 -0.00 0.09 0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 -0.01 0.00 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.08 -0.01 0.01 -0.27 -0.01 0.02 -0.27 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.02 -0.02 0.02 -0.00 0.00 0.01 0.00 0.01 -0.01 0.16 0.01 -0.01 0.16 0.02 -0.04 0.54 -0.00 0.01 -0.13 0.00 0.00 0.05 0.00 -0.01 0.04 -0.02 -0.00 0.03 0.01 0.01 -0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.03 -0.49 -0.03 -0.00 -0.10 0.05 0.23 -0.05 -0.04 -0.20 -0.07 -0.00 0.00 -0.06 -0.00 0.00 -0.06 -0.13 0.18 -0.04 0.13 -0.18 -0.07 -0.09 0.02 0.02 0.06 -0.04 -0.01 -0.01 0.06 0.02 0.02 0.00 0.01 0.06 -0.07 0.13 0.00 -0.05 0.09 -0.08 0.03 -0.03 0.06 -0.13 0.12 -0.08 0.06 0.09 0.12 -0.08 -0.18 0.12 -0.07 -0.20 -0.20 0.23 0.00 -0.01 0.05 -0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.05 0.02 -0.03 -0.03 -0.03 0.00 -0.00 -0.02 -0.00 -0.02 0.02 0.00 -0.14 0.01 0.24 0.10 -0.03 0.00 0.13 -0.05 -0.33 0.12 -0.02 -0.27 0.02 0.01 -0.08 0.19 -0.16 -0.13 -0.20 0.23 0.25 0.01 -0.11 0.01 0.05 -0.00 0.03 0.13 0.20 0.02 -0.03 -0.05 0.06 0.14 0.00 0.10 -0.04 -0.05 -0.00 -0.04 -0.04 0.00 -0.01 0.04 0.00 -0.03 0.04 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 0.01 -0.14 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.06 0.95 -0.00 0.00 -0.00 0.02 0.12 -0.03 -0.02 -0.11 -0.04 -0.00 0.00 -0.08 -0.00 0.00 -0.08 -0.07 0.10 -0.03 0.07 -0.10 -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 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.07 0.06 0.02 -0.08 -0.06 -0.03 0.01 0.01 0.00 0.04 0.04 0.02 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.42 -0.34 -0.13 0.47 0.38 0.14 -0.08 0.01 0.08 0.03 -0.06 -0.10 -0.05 -0.04 -0.01 -0.31 -0.24 -0.09 0.22 0.17 0.06 0.01 0.05 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.06 -0.06 -0.00 -0.08 -0.11 -0.00 0.06 0.23 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.02 0.02 0.00 0.02 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.00 -0.07 -0.10 -0.00 0.01 -0.07 -0.00 -0.01 -0.05 -0.01 0.07 -0.16 -0.01 -0.02 0.16 0.01 -0.11 0.03 0.01 -0.11 -0.09 -0.04 -0.10 -0.07 -0.03 0.03 -0.00 -0.03 -0.01 0.02 0.02 0.02 0.01 0.00 0.07 0.06 0.03 0.08 0.06 0.03 -0.03 0.06 0.01 -0.03 0.07 -0.01 -0.10 -0.15 0.01 0.09 -0.23 -0.02 0.18 0.02 0.03 0.19 0.29 0.03 0.19 0.29 -0.02 0.02 -0.10 -0.01 -0.24 0.48 0.04 0.20 -0.00 -0.05 0.20 -0.00 0.03 0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.03 0.00 0.02 0.03 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.08 -0.07 -0.03 -0.07 -0.06 -0.01 0.02 0.01 0.00 0.06 0.04 0.01 0.05 0.05 0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.46 0.37 0.14 0.37 0.29 0.12 -0.08 0.01 0.07 0.03 -0.05 -0.10 -0.05 -0.04 -0.00 -0.27 -0.22 -0.09 -0.31 -0.25 -0.10 -0.01 -0.08 0.00 0.01 -0.04 0.01 0.03 0.03 0.01 0.01 -0.01 -0.00 0.02 0.00 0.01 0.04 0.04 0.01 0.04 0.04 -0.01 0.00 -0.05 -0.00 -0.03 0.07 0.01 0.04 -0.01 -0.01 0.04 -0.01 0.00 0.03 -0.03 -0.00 0.07 0.00 -0.00 0.16 -0.15 -0.02 -0.07 0.10 0.01 -0.04 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.04 -0.00 0.02 0.01 0.01 0.01 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 -0.05 -0.01 0.01 -0.00 0.08 0.01 -0.11 0.04 0.01 0.02 0.06 0.00 -0.06 0.16 0.01 -0.09 -0.08 -0.00 0.00 -0.14 -0.01 -0.09 -0.09 -0.03 -0.05 -0.07 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.02 0.03 0.05 0.02 -0.00 0.05 0.05 0.02 0.02 -0.15 -0.02 0.00 -0.17 0.02 0.10 0.14 -0.01 -0.07 0.21 0.02 0.06 -0.01 0.00 0.15 0.05 0.03 0.15 0.05 -0.04 -0.03 -0.50 -0.03 -0.10 0.24 0.02 0.33 -0.19 -0.07 0.33 -0.19 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.01 0.04 0.03 0.01 -0.00 -0.00 -0.00 0.08 0.06 0.02 -0.08 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.26 0.21 0.08 -0.26 -0.21 -0.08 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.02 0.01 -0.00 -0.45 -0.36 -0.14 0.47 0.38 0.14 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 0.00 0.07 -0.02 -0.01 -0.16 0.16 0.02 -0.12 -0.20 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 0.04 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.04 0.02 0.00 -0.03 -0.01 0.00 0.36 0.10 -0.01 -0.07 -0.01 0.00 -0.06 -0.06 -0.00 0.00 -0.03 -0.03 -0.01 -0.00 -0.01 0.00 0.01 -0.12 0.02 0.04 -0.10 -0.10 0.08 0.14 0.02 -0.03 0.02 -0.00 0.01 0.03 -0.01 -0.02 -0.00 -0.02 -0.05 -0.00 -0.02 -0.04 -0.01 0.37 0.12 -0.01 0.09 -0.01 0.03 0.16 0.12 0.03 0.16 0.14 -0.03 -0.02 -0.32 -0.02 -0.16 0.32 0.03 0.28 -0.11 -0.06 0.28 -0.11 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 0.01 -0.02 0.03 -0.04 0.04 0.00 -0.00 -0.01 -0.01 0.02 -0.05 -0.03 0.07 -0.10 0.05 -0.10 0.07 -0.01 -0.01 0.08 -0.02 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 0.08 -0.03 -0.10 -0.02 0.09 -0.11 0.04 0.03 -0.48 0.05 0.17 -0.33 -0.36 0.29 0.51 0.03 -0.11 0.13 -0.03 0.01 0.12 0.02 0.04 -0.01 -0.02 -0.04 -0.01 -0.00 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.02 -0.00 -0.02 -0.02 0.00 0.00 0.04 0.00 0.02 -0.04 -0.00 -0.03 0.01 0.01 -0.03 0.01 -0.00 -0.08 0.06 0.00 0.01 -0.08 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.03 0.01 0.02 0.00 0.01 0.00 -0.02 -0.03 0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.11 -0.02 -0.02 0.03 0.02 -0.00 -0.04 0.01 0.00 -0.00 -0.01 -0.00 -0.03 0.09 0.01 0.08 -0.04 -0.01 -0.04 -0.06 -0.00 0.03 0.06 0.01 0.03 0.05 0.01 0.04 -0.01 -0.02 -0.02 0.02 0.05 0.04 0.01 -0.02 0.00 -0.01 0.01 -0.02 -0.03 0.02 -0.08 0.26 0.06 -0.01 0.38 -0.05 -0.25 -0.37 0.06 -0.05 0.22 0.01 0.07 -0.03 0.02 -0.19 -0.18 -0.04 -0.18 -0.20 0.04 0.03 0.35 0.02 -0.13 0.24 0.02 0.20 -0.08 -0.05 0.21 -0.09 0.02 -0.07 -0.00 0.00 0.01 -0.03 -0.01 0.06 0.04 -0.00 -0.04 0.00 0.00 0.02 0.01 0.03 0.01 0.01 0.01 -0.03 -0.03 0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 0.09 -0.01 -0.07 0.00 0.03 0.00 -0.01 0.01 -0.00 0.02 0.02 -0.00 0.00 -0.04 -0.00 -0.11 -0.01 0.01 0.05 0.03 0.00 -0.02 0.08 0.00 -0.01 0.07 0.03 0.05 -0.01 -0.05 -0.02 0.03 0.05 0.03 0.03 0.01 0.02 -0.03 -0.01 -0.01 -0.04 0.08 -0.16 0.03 0.12 0.11 0.48 0.02 -0.17 -0.26 0.15 0.04 -0.21 -0.02 0.02 -0.02 -0.00 0.19 0.14 0.05 0.19 0.14 -0.05 -0.04 -0.48 -0.03 0.13 -0.23 -0.02 -0.14 0.04 0.04 -0.13 0.03 -0.02 -0.04 0.01 0.00 0.00 -0.02 0.01 0.03 0.01 -0.00 -0.02 0.00 0.00 0.02 0.02 -0.02 0.02 0.01 -0.00 -0.02 -0.02 -0.11 0.01 -0.04 0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.03 -0.02 0.04 -0.02 0.06 -0.00 0.13 0.00 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.04 -0.01 -0.00 0.02 0.01 -0.00 0.12 -0.05 0.01 0.10 -0.03 -0.02 0.07 -0.01 -0.04 -0.04 0.04 0.11 0.06 0.02 -0.02 -0.04 0.02 0.01 -0.01 0.05 -0.12 0.25 0.61 -0.16 -0.30 -0.31 -0.16 -0.12 -0.19 -0.28 0.01 -0.08 0.01 0.02 -0.02 0.00 0.07 0.02 0.02 0.07 0.07 -0.01 -0.02 -0.18 0.00 0.05 -0.09 -0.00 -0.04 -0.00 0.02 -0.06 0.02 -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 0.00 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 0.01 -0.01 0.01 -0.12 -0.01 0.01 -0.12 0.00 -0.00 0.01 0.00 -0.00 0.07 0.00 -0.01 0.11 0.01 -0.01 0.11 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.18 -0.00 -0.00 -0.01 0.04 0.44 -0.09 -0.05 -0.42 -0.15 -0.01 0.01 -0.25 -0.01 0.01 -0.24 -0.21 0.37 -0.08 0.20 -0.36 -0.15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.11 0.01 -0.01 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.11 -0.01 0.01 -0.12 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -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 0.01 -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 0.04 0.44 -0.09 -0.05 -0.42 -0.14 -0.01 0.01 -0.25 0.01 -0.01 0.25 0.22 -0.39 0.09 -0.21 0.38 0.15 -0.02 -0.02 -0.00 -0.02 0.04 0.00 0.01 0.02 0.00 0.04 -0.02 -0.00 0.04 -0.08 -0.00 0.08 0.05 0.02 -0.02 -0.06 0.04 0.03 -0.05 0.01 -0.01 -0.01 -0.10 -0.11 -0.03 -0.03 -0.05 0.02 0.12 -0.04 0.06 -0.02 -0.02 0.05 -0.04 -0.00 0.01 0.00 0.02 -0.02 -0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.05 -0.00 0.00 0.18 -0.12 -0.05 0.26 -0.02 -0.16 0.32 -0.07 -0.16 -0.17 0.18 0.47 0.29 0.08 -0.11 -0.03 -0.07 0.17 -0.02 0.09 -0.14 -0.03 -0.15 0.03 0.11 0.08 0.05 0.12 0.20 0.06 -0.01 0.04 0.00 -0.02 0.05 -0.04 0.03 0.01 0.01 0.03 0.03 -0.01 -0.01 -0.08 0.00 -0.11 0.19 0.01 0.08 -0.00 -0.03 0.09 -0.02 0.02 -0.04 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 -0.01 -0.00 0.06 -0.02 -0.00 -0.07 -0.08 -0.03 -0.01 -0.03 0.02 0.04 -0.06 0.02 0.05 0.03 -0.08 0.07 0.10 0.03 -0.05 0.01 0.11 -0.06 0.08 -0.03 0.02 0.02 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.16 -0.22 -0.10 0.06 -0.23 -0.24 -0.38 0.08 0.39 0.14 -0.27 -0.35 -0.19 -0.21 -0.08 0.03 -0.06 0.19 -0.04 0.10 -0.17 -0.03 -0.00 0.03 0.04 0.12 0.01 -0.01 -0.01 0.04 -0.00 -0.02 -0.00 0.01 0.00 0.02 0.03 0.02 0.01 0.03 0.01 -0.01 -0.01 -0.09 -0.01 -0.02 0.04 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.04 -0.08 0.00 -0.08 0.09 0.01 0.04 0.06 0.00 0.12 -0.06 -0.01 0.06 -0.04 0.04 -0.04 -0.02 0.02 -0.03 -0.10 -0.04 -0.05 0.07 -0.05 -0.03 0.05 0.00 0.04 0.02 -0.01 0.01 0.01 -0.04 0.06 -0.09 0.03 0.02 0.07 0.04 0.00 0.03 0.00 0.07 -0.07 -0.01 0.07 0.01 -0.00 -0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.13 0.00 0.01 -0.20 0.26 0.09 -0.20 0.15 0.09 -0.11 0.02 0.06 0.06 -0.08 -0.16 -0.08 -0.06 -0.01 -0.02 0.06 -0.08 0.03 -0.12 0.21 0.12 0.20 -0.07 -0.04 -0.06 -0.03 0.08 0.13 -0.10 -0.06 0.10 0.01 -0.12 0.07 -0.02 0.08 0.05 0.02 0.08 0.05 -0.03 -0.03 -0.23 -0.01 -0.26 0.45 0.04 0.17 0.00 -0.06 0.18 -0.01 0.05 0.03 -0.13 -0.01 -0.06 0.10 0.01 0.03 0.02 0.00 0.09 -0.04 -0.01 -0.13 0.18 -0.08 0.02 0.02 -0.08 -0.01 0.09 0.05 0.04 -0.07 0.09 0.03 -0.08 0.11 0.00 -0.03 0.05 0.03 -0.02 -0.06 -0.05 0.08 -0.04 0.06 -0.08 -0.03 -0.00 0.00 0.00 0.07 -0.05 -0.01 0.01 0.01 0.00 -0.04 -0.02 0.00 -0.02 0.00 0.00 -0.08 0.01 0.01 0.23 -0.30 -0.09 0.06 -0.11 0.10 -0.01 0.01 -0.12 -0.01 0.09 -0.04 -0.15 0.12 0.23 -0.00 0.05 -0.10 -0.01 0.11 -0.27 -0.13 0.04 0.09 0.01 0.23 -0.02 -0.21 -0.36 0.09 -0.07 0.12 0.01 -0.16 0.04 -0.05 0.03 0.03 0.01 0.03 0.03 -0.01 -0.01 -0.07 -0.00 -0.15 0.25 0.02 0.07 0.02 -0.04 0.07 0.01 0.03 -0.02 0.07 -0.01 -0.01 -0.05 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.07 -0.05 -0.06 -0.00 0.02 -0.05 0.01 -0.07 0.03 0.04 -0.08 0.05 -0.04 0.02 0.08 0.02 -0.03 0.04 -0.04 0.06 -0.01 0.02 -0.01 -0.03 -0.02 0.04 -0.02 0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.15 -0.17 -0.02 -0.31 0.28 0.29 -0.02 0.01 -0.09 0.01 0.05 -0.08 -0.10 0.07 0.16 -0.30 0.48 -0.28 0.08 0.03 -0.33 -0.00 -0.07 -0.00 0.06 0.01 0.03 0.08 0.14 0.03 0.02 -0.09 -0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.07 0.21 0.00 -0.15 -0.21 0.00 0.03 0.04 0.00 0.11 -0.06 -0.01 -0.04 0.02 0.01 -0.00 0.00 0.02 0.10 0.09 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.05 -0.04 0.00 0.09 0.08 0.00 0.04 -0.05 -0.00 -0.02 0.04 0.00 -0.06 0.01 0.00 -0.05 -0.03 0.00 -0.04 0.01 0.00 -0.04 0.02 -0.00 0.11 -0.10 -0.08 0.03 -0.01 0.01 -0.01 0.01 0.01 0.06 0.00 -0.04 0.10 -0.15 0.08 -0.02 -0.00 0.06 -0.01 -0.19 0.00 -0.02 -0.18 0.01 -0.05 -0.04 0.00 -0.02 -0.15 -0.01 -0.55 -0.48 0.06 0.06 -0.01 0.03 0.06 -0.01 -0.04 -0.03 -0.25 -0.01 -0.07 0.12 0.01 0.01 0.03 -0.02 0.01 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 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.02 0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.00 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.20 -0.18 -0.16 0.22 -0.21 -0.17 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.26 0.44 -0.28 -0.13 -0.09 0.64 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 0.05 -0.01 -0.00 -0.06 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.11 -0.01 0.03 -0.10 -0.01 0.00 0.07 0.00 0.01 0.00 -0.00 -0.02 0.04 0.00 0.01 0.04 0.00 0.03 -0.02 -0.02 -0.03 0.03 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.04 -0.02 0.02 0.00 -0.05 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.18 0.90 0.06 -0.07 -0.10 0.01 0.10 0.11 0.02 0.10 0.11 -0.01 -0.00 0.02 0.00 0.01 -0.00 -0.00 -0.14 0.05 0.03 -0.14 0.06 -0.01 0.01 -0.03 0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.01 0.08 -0.13 0.07 0.26 -0.00 0.05 -0.01 0.03 0.01 -0.12 -0.04 0.04 0.05 0.05 -0.03 -0.11 -0.01 0.01 0.01 0.07 -0.06 -0.05 0.01 -0.02 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.41 -0.36 -0.42 0.06 -0.08 -0.03 0.09 -0.03 -0.15 0.06 -0.05 -0.15 0.13 -0.09 -0.20 -0.07 0.10 -0.05 0.14 -0.01 -0.42 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.04 -0.07 0.01 0.02 -0.11 -0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.03 -0.04 0.00 0.05 0.07 -0.00 -0.28 -0.22 -0.00 0.27 -0.08 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.06 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.02 0.01 0.00 0.22 -0.11 -0.02 -0.28 -0.15 0.00 0.03 0.36 0.02 0.00 0.19 0.01 -0.03 0.03 0.00 0.06 0.04 0.00 0.02 -0.01 -0.01 -0.05 0.05 0.03 -0.01 0.00 0.02 -0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.08 0.01 -0.01 0.07 -0.02 0.01 -0.00 -0.00 0.12 -0.36 -0.03 -0.12 -0.05 0.01 0.16 0.13 0.04 0.16 0.14 -0.04 -0.01 -0.06 -0.00 0.13 -0.23 -0.02 -0.19 -0.01 0.09 -0.20 -0.01 -0.08 -0.02 -0.09 0.00 -0.01 0.04 0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 0.13 -0.20 -0.05 0.09 -0.13 0.05 -0.02 0.38 -0.02 0.02 -0.01 -0.00 -0.05 0.08 -0.05 -0.03 0.04 -0.01 -0.03 0.01 0.06 0.00 0.01 -0.04 0.02 -0.11 0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.12 0.07 0.08 -0.33 0.34 0.16 0.07 -0.02 0.15 -0.02 -0.11 0.11 0.06 -0.03 -0.08 -0.18 0.25 -0.08 -0.03 -0.00 0.11 -0.11 -0.09 0.10 -0.12 -0.09 -0.09 -0.24 -0.37 0.01 -0.01 -0.07 -0.00 -0.04 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.03 0.00 0.01 0.01 -0.01 0.02 0.01 0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.00 0.19 0.05 -0.04 -0.06 0.00 -0.01 -0.03 0.02 -0.01 -0.05 0.05 -0.04 -0.07 -0.02 0.02 0.00 -0.02 0.06 -0.07 -0.03 0.02 0.04 -0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.35 -0.32 -0.30 -0.45 0.44 0.31 0.01 -0.01 0.12 -0.02 -0.04 0.09 -0.02 0.02 0.01 0.14 -0.21 0.10 -0.04 0.01 0.09 0.02 -0.02 -0.00 -0.03 -0.03 -0.01 -0.01 0.00 -0.03 0.00 -0.00 -0.00 -0.03 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.03 -0.10 0.13 -0.14 0.21 -0.11 -0.00 0.11 -0.01 0.13 -0.13 -0.09 0.09 -0.09 -0.06 0.04 -0.06 0.03 -0.08 0.12 -0.05 -0.02 -0.05 0.18 0.00 -0.03 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.38 0.35 0.31 0.17 -0.16 -0.12 -0.10 0.02 -0.21 0.02 0.19 -0.14 -0.09 0.07 0.15 -0.01 -0.00 0.04 0.09 0.03 -0.39 -0.01 -0.04 0.02 -0.04 -0.02 -0.02 -0.06 -0.09 -0.02 -0.01 -0.01 -0.00 0.02 0.02 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.06 -0.12 -0.00 -0.10 0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.06 0.28 0.02 0.09 -0.27 -0.02 0.06 0.03 -0.00 0.12 0.03 -0.00 0.05 -0.03 -0.00 0.03 0.05 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.02 -0.02 -0.02 -0.03 -0.04 0.00 0.17 -0.02 -0.01 -0.01 0.00 -0.01 -0.28 -0.26 -0.03 -0.28 -0.27 0.03 0.06 -0.26 -0.02 -0.06 0.28 0.02 -0.35 0.14 0.04 -0.35 0.14 0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.02 0.06 0.00 0.06 0.03 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.04 -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 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.17 0.05 -0.00 -0.04 -0.06 -0.00 -0.19 -0.11 0.00 -0.04 0.01 0.00 -0.04 0.02 0.00 0.02 -0.00 -0.00 0.03 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.02 0.03 -0.02 -0.02 0.02 -0.03 0.01 -0.00 -0.00 0.02 0.04 -0.01 -0.04 0.04 -0.01 0.04 0.02 0.03 -0.00 -0.09 0.25 0.02 0.65 0.44 -0.02 0.09 -0.17 0.13 0.07 -0.15 -0.16 -0.01 -0.23 -0.01 -0.01 0.08 0.00 -0.12 0.04 0.01 -0.12 0.04 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.14 0.01 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.01 0.04 0.00 -0.03 0.00 -0.04 -0.03 0.02 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 0.09 0.49 -0.21 0.10 0.52 0.17 0.40 0.35 -0.03 0.01 -0.05 -0.00 -0.07 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.01 -0.07 0.13 -0.08 -0.06 0.12 0.10 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 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 0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.07 -0.00 0.06 -0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.12 0.05 -0.02 -0.12 -0.04 -0.09 -0.08 0.01 0.01 -0.09 -0.01 0.06 0.04 0.00 0.06 0.28 -0.13 0.08 0.27 0.16 -0.05 0.25 0.02 -0.09 0.37 0.02 -0.25 0.38 -0.22 -0.22 0.35 0.28 -0.00 0.00 0.00 0.02 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 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.02 -0.07 -0.00 -0.00 0.07 0.00 0.02 0.03 0.00 -0.01 -0.00 0.00 0.02 0.14 0.01 0.03 -0.08 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.07 0.04 -0.03 -0.07 -0.04 -0.05 -0.05 0.00 -0.01 -0.04 -0.00 -0.13 -0.09 0.01 -0.05 -0.46 0.25 -0.07 -0.42 -0.30 0.07 -0.36 -0.03 -0.04 0.17 0.01 -0.09 0.25 -0.17 -0.07 0.23 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.02 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.07 -0.04 -0.11 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.44 -0.05 0.40 -0.05 0.33 0.53 -0.30 0.24 0.26 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 0.03 -0.02 -0.01 0.06 0.01 0.04 0.03 -0.03 -0.00 0.01 0.00 0.01 0.01 -0.02 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.05 -0.07 -0.06 0.07 0.02 0.00 0.02 0.01 -0.02 -0.01 0.08 0.03 -0.05 0.04 0.02 -0.03 0.03 -0.07 0.10 -0.03 0.05 -0.02 -0.11 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.12 -0.14 -0.01 -0.07 0.04 0.14 -0.25 0.07 -0.21 -0.01 0.29 -0.09 0.12 -0.15 -0.12 0.21 -0.37 0.28 -0.06 -0.10 0.47 -0.10 0.15 0.03 0.07 -0.15 0.01 0.00 0.00 0.26 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.03 0.01 -0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.03 0.05 0.02 -0.01 0.02 -0.01 0.04 0.00 -0.02 0.01 -0.10 0.11 -0.12 -0.04 0.01 -0.04 0.06 -0.05 0.01 0.02 -0.07 0.14 0.31 -0.20 0.47 -0.35 0.27 -0.15 -0.12 0.56 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 0.07 -0.06 -0.01 0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.05 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.04 -0.06 0.02 -0.04 0.03 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.07 -0.03 -0.01 0.06 0.04 -0.01 -0.01 0.00 -0.11 0.04 -0.05 0.70 -0.47 0.03 0.07 0.49 -0.02 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.02 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.02 -0.04 0.02 0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.02 -0.07 0.03 -0.08 -0.00 0.06 0.01 0.00 -0.08 -0.05 0.02 -0.04 0.03 -0.01 -0.01 0.06 0.53 -0.31 -0.33 0.29 0.23 0.26 -0.24 -0.21 -0.41 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.04 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.01 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 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.43 0.22 0.04 -0.43 -0.22 0.06 0.04 -0.05 0.71 0.01 -0.01 0.11 -0.07 0.01 0.01 0.08 -0.00 0.01 0.00 -0.01 0.00 -0.05 0.02 0.00 -0.02 0.03 0.00 0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 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 -0.01 0.00 0.01 0.01 -0.00 -0.11 0.03 0.01 0.13 -0.10 -0.01 0.02 -0.02 -0.00 -0.03 -0.01 0.00 0.08 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.05 0.02 0.04 -0.07 0.05 -0.04 0.05 0.04 -0.03 -0.01 0.14 0.01 -0.20 -0.08 -0.00 0.24 -0.10 0.14 0.21 -0.09 -0.18 -0.05 0.22 0.02 -0.06 0.40 0.05 -0.33 -0.27 0.24 -0.32 -0.24 -0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.03 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.02 -0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.08 -0.11 0.36 -0.01 0.12 -0.32 0.33 0.37 0.12 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.04 0.03 -0.04 0.06 -0.03 0.04 -0.02 -0.02 0.04 -0.01 0.03 0.00 -0.00 -0.00 0.01 -0.28 0.12 -0.17 -0.27 0.10 0.21 0.06 -0.30 -0.02 -0.03 0.17 0.01 -0.12 -0.12 0.10 -0.13 -0.11 -0.10 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.02 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.03 0.00 0.04 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.04 -0.02 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.11 -0.11 0.35 -0.00 0.08 -0.31 0.31 0.36 0.12 0.01 -0.02 0.02 -0.01 -0.01 0.03 0.07 0.02 -0.06 0.08 -0.01 0.06 -0.04 -0.03 0.03 0.01 -0.06 -0.00 -0.01 -0.01 0.01 0.31 -0.14 0.19 0.29 -0.11 -0.23 -0.07 0.33 0.03 0.02 -0.12 -0.01 0.09 0.08 -0.07 0.09 0.08 0.07 -0.00 0.01 0.00 0.05 -0.01 -0.00 0.04 -0.01 -0.00 -0.02 -0.03 -0.00 0.00 -0.02 0.05 0.03 -0.02 -0.05 -0.01 -0.01 -0.01 -0.03 0.04 -0.00 -0.03 0.03 0.00 0.00 -0.02 0.04 0.03 -0.04 -0.00 -0.01 0.00 0.03 -0.00 0.01 -0.00 -0.04 -0.04 -0.00 0.10 -0.01 -0.01 -0.09 0.06 0.01 -0.03 0.06 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.07 -0.05 -0.09 0.06 -0.05 -0.07 -0.37 0.09 -0.12 -0.05 0.40 -0.06 0.21 -0.15 -0.16 -0.04 0.08 -0.08 0.03 0.03 -0.16 0.01 0.02 -0.01 0.03 -0.05 0.01 -0.02 -0.01 0.05 0.04 -0.29 -0.02 0.05 -0.00 0.00 0.10 -0.05 0.07 0.09 -0.05 -0.09 -0.02 0.14 0.01 -0.09 0.29 0.02 -0.14 -0.23 0.19 -0.17 -0.21 -0.20 0.00 -0.01 0.00 -0.03 0.01 0.00 -0.04 0.00 0.00 0.01 0.03 0.00 0.00 -0.03 0.05 0.03 -0.03 -0.05 0.00 0.02 -0.01 -0.03 0.04 -0.00 -0.03 0.03 0.00 -0.00 -0.02 0.05 0.04 -0.05 -0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.00 0.04 0.04 0.00 -0.09 0.01 0.00 0.08 -0.06 -0.01 0.03 -0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.08 -0.06 -0.10 0.07 -0.06 -0.07 -0.38 0.08 -0.08 -0.05 0.47 -0.16 0.32 -0.11 -0.17 -0.04 0.08 -0.09 0.03 0.03 -0.17 -0.02 0.07 -0.00 0.01 -0.01 0.01 0.02 0.01 0.06 -0.04 0.25 0.02 -0.08 -0.02 -0.00 -0.05 0.03 -0.04 -0.05 0.02 0.05 0.01 -0.08 -0.00 0.07 -0.25 -0.02 0.12 0.20 -0.16 0.14 0.18 0.17 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.11 -0.05 -0.01 -0.04 0.14 0.01 -0.04 0.01 0.08 -0.08 -0.07 0.09 -0.08 -0.08 0.01 -0.01 -0.01 0.00 -0.03 0.08 -0.04 0.06 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.30 0.29 0.22 -0.32 0.32 0.24 -0.27 0.05 -0.06 -0.03 0.31 -0.08 0.26 -0.13 -0.21 -0.15 0.22 -0.07 -0.08 0.05 0.14 -0.03 -0.01 0.03 -0.04 0.01 -0.03 0.02 0.02 -0.02 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 0.01 0.00 0.20 0.10 -0.01 -0.03 -0.01 0.00 0.04 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.05 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.03 -0.00 0.07 0.10 0.00 0.01 0.03 0.00 -0.18 -0.08 0.00 -0.01 -0.09 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.03 -0.02 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.04 0.06 -0.03 -0.03 0.07 -0.02 0.03 -0.08 -0.07 0.00 -0.07 0.21 0.02 -0.70 -0.55 0.03 0.02 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.03 0.02 -0.00 -0.03 -0.02 0.00 -0.02 -0.00 -0.04 -0.00 0.00 -0.27 -0.12 0.01 -0.25 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.39 0.00 -0.02 0.31 0.23 0.00 0.17 0.05 -0.01 -0.15 -0.10 0.00 -0.03 0.01 0.00 -0.01 -0.03 -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 0.03 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.03 0.01 0.01 0.00 -0.00 -0.21 0.08 0.01 0.11 0.10 -0.01 -0.08 0.16 -0.10 -0.07 0.15 0.12 0.01 -0.32 -0.02 -0.12 0.32 0.02 -0.00 -0.21 0.11 -0.02 -0.19 -0.13 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.09 -0.24 0.08 -0.17 0.19 0.03 -0.02 0.02 -0.01 -0.04 0.14 -0.01 0.07 -0.14 -0.01 0.01 -0.02 -0.08 0.20 -0.24 -0.02 -0.11 0.34 0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.17 0.05 0.01 0.05 -0.17 -0.12 0.02 0.06 -0.03 0.12 0.04 0.13 -0.07 -0.13 0.24 -0.32 0.08 0.15 -0.00 -0.48 -0.00 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.03 -0.01 0.04 0.00 -0.03 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.04 0.07 0.00 -0.01 0.12 0.01 -0.11 0.12 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.13 -0.22 -0.02 0.05 -0.22 -0.02 0.07 -0.28 -0.02 -0.09 0.34 0.02 -0.00 0.04 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.08 -0.45 -0.03 -0.43 -0.27 0.01 -0.09 0.12 -0.07 -0.08 0.11 0.09 0.03 -0.20 -0.01 0.03 -0.14 -0.01 0.03 0.11 -0.06 0.04 0.10 0.07 -0.03 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.13 -0.12 -0.11 -0.16 0.17 0.06 0.02 0.02 0.01 -0.21 0.21 0.13 0.21 -0.20 -0.16 0.02 -0.01 -0.02 0.14 -0.18 -0.01 -0.11 0.08 0.14 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.27 -0.25 -0.25 -0.28 0.27 0.21 0.13 -0.03 -0.03 0.03 -0.12 -0.04 -0.09 0.07 0.09 -0.05 0.16 -0.24 -0.06 0.14 -0.19 -0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.49 -0.08 0.01 0.09 0.06 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.07 0.03 0.04 0.01 0.00 -0.02 0.62 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.02 -0.03 -0.01 0.03 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.02 -0.20 -0.17 0.17 -0.20 -0.21 -0.14 0.19 0.21 0.00 -0.01 0.02 0.00 -0.19 -0.16 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -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 0.40 0.10 0.55 0.34 0.05 -0.52 -0.27 0.25 -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 -0.03 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.11 -0.61 -0.12 0.61 0.08 0.06 -0.16 0.26 -0.36 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.17 0.19 0.43 -0.21 0.24 -0.38 0.41 0.04 -0.02 -0.28 -0.09 0.01 0.08 0.17 0.28 0.05 0.21 -0.27 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 0.02 -0.04 -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 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.13 -0.30 0.15 -0.17 0.26 -0.28 -0.03 0.01 -0.41 -0.13 0.01 0.11 0.25 0.41 0.07 0.30 -0.39 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.41 0.10 0.52 -0.43 -0.07 0.60 0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.68 0.14 0.70 0.07 0.06 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.09 0.00 -0.00 0.01 -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 -0.25 0.29 0.59 0.31 -0.36 0.52 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.01 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.05 0.02 -0.03 0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.15 0.37 0.57 -0.10 -0.44 0.54 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.06 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.04 -0.07 -0.31 -0.08 0.32 0.06 0.02 0.29 -0.49 0.68 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.08 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 0.05 -0.02 0.03 -0.04 -0.14 -0.02 0.01 0.81 0.25 -0.03 0.06 0.18 0.31 0.03 0.21 -0.28 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 0.02 0.01 -0.01 -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 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.10 -0.13 -0.30 0.13 -0.17 0.27 0.84 0.10 -0.04 0.13 0.04 -0.00 0.01 0.03 0.05 0.01 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 -0.08 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 0.05 0.20 0.13 0.03 -0.22 0.67 -0.65 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.05 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.18 0.29 0.12 -0.37 0.60 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.02 0.03 0.16 -0.09 -0.29 -0.31 0.39 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.06 0.01 -0.02 0.04 0.00 -0.00 0.00 -0.01 0.01 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 0.12 -0.39 0.64 -0.08 0.26 -0.42 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.19 -0.10 -0.34 0.05 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.00 0.00 -0.02 0.01 0.03 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.24 -0.39 -0.07 0.22 -0.36 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.22 -0.13 -0.39 -0.39 0.48 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 -0.00 0.00 0.03 -0.02 -0.05 0.03 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.15 0.24 -0.03 0.11 -0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.33 0.18 0.60 -0.37 0.47 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.97 0.21 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.01 -0.00 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.06 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.57 0.81 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 254.15315 0.99999 0.0043 7.6E-4 -0.0043 0.99999 1.9E-4 -7.6E-4 -1.9E-4 1.0 asymmetric 1 0.03230 0.00966 0.00833 0.67305 0.20124 0.17364 800489.0 35.26 43.52 63.08 85.82 92.69 107.39 151.27 164.24 224.48 242.50 245.30 260.45 303.60 313.24 338.84 377.96 438.06 491.47 503.33 572.89 602.22 682.39 704.36 772.14 789.99 811.24 813.49 828.84 837.61 900.98 920.68 940.53 1028.72 1074.86 1098.73 1120.83 1160.76 1186.05 1197.76 1271.55 1378.67 1383.87 1405.85 1440.92 1451.16 1459.28 1475.49 1500.39 1506.76 1515.18 1524.59 1531.12 1534.22 1549.24 1584.78 1663.46 1695.47 1718.57 1732.98 1759.68 1823.06 1864.50 1878.78 1902.38 1962.16 1975.19 2020.00 2025.34 2034.46 2048.96 2110.96 2121.85 2122.42 2123.64 2125.11 2127.41 2141.12 2142.72 2153.01 2155.41 2182.20 2241.64 2301.32 2314.23 2325.00 2359.71 2415.17 4331.37 4355.71 4363.88 4364.25 4395.59 4430.07 4448.26 4449.33 4468.59 4480.68 4481.32 4491.04 4539.73 4548.57 4565.80 4585.99 4591.54 5053.13 0.304890 0.323810 0.324754 0.255821 -801.378037 -801.359118 -801.358173 -801.427106 203.194 70.217 145.081 0.000 0.000 0.000 0.889 2.981 42.498 0.889 2.981 33.879 201.416 64.256 68.703 1 0.593 1.985 6.231 2 0.594 1.984 5.813 3 0.595 1.980 5.077 4 0.597 1.974 4.469 5 0.597 1.971 4.317 6 0.599 1.966 4.027 7 0.605 1.945 3.357 8 0.607 1.938 3.197 9 0.620 1.896 2.597 10 0.625 1.881 2.452 11 0.626 1.879 2.430 12 0.630 1.866 2.318 13 0.643 1.824 2.035 14 0.646 1.814 1.978 15 0.655 1.786 1.837 16 0.670 1.741 1.644 17 0.695 1.665 1.392 18 0.721 1.592 1.205 19 0.727 1.576 1.167 20 0.764 1.474 0.969 21 0.781 1.430 0.897 22 0.831 1.307 0.726 23 0.845 1.273 0.685 24 0.892 1.169 0.573 25 0.904 1.142 0.546 26 0.920 1.109 0.516 27 0.921 1.106 0.513 28 0.932 1.083 0.493 29 0.939 1.070 0.481 0.371559e+23 22.570028 51.969410 0.412258e+08 7.615169 17.534575 0.100000e+01 0.000000 0.000000 0.159256e+09 8.202097 18.886027 0.565928e+07 6.752761 15.548808 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4036 -1.3351 0.2672 1.4201 -96.7432 -112.1728 -110.0936 1.1036 -1.2561 -0.7632 9.5933 -5.8363 -3.7570 1.1036 -1.2561 -0.7632 -78.9060 -3.2496 -0.6977 1.6296 -21.1422 -7.7850 16.6231 -0.2473 1.9007 -3.2822 -6292.7014 -1758.6760 -630.3739 -98.9205 -49.3423 21.8903 -4.3756 -10.6161 -6.1715 -1265.6659 -1177.9767 -395.6328 6.8587 7.4213 -13.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -801.6829274 2.657E-9 3.749E-6 0.3048902 0.3238098 -801.3591177 -801.3581735 -801.427106 6.3510734,-4.5456768,-1.8053965,-0.020634,-2.9131715,-0.0396546 C01 [X(C15H18N4)] -0.1878117 -0.4730607 -0.2304242 0.0155077 -0.2118951 -0.1154433 -1.2371264 0.0083192 0.3228729 -0.4534816 0.1041796 -0.0307477 -1.8810331 0.2792396 0.4199201 1.0561853 -0.3456962 -0.2901623 0.6434817 -0.1381953 -0.4165984 -1.3851016 0.0802341 0.2895094 0.8494831 -0.7248613 -0.3142303 0.5153278 -0.1397807 -0.4156064 -1.5853506 0.088671 0.3344896 -0.6405454 -0.4654054 0.0898035 0.1618193 -0.0810507 -0.2973269 0.0216112 0.06975 0.021339 0.1623336 -0.1279108 -0.0698064 0.140579 0.0044894 -0.0706542 -0.0906198 0.0574472 -0.102136 0.018602 0.0573726 -0.1610559 -0.0348491 -0.1430669 0.1550635 0.2918061 0.1590513 0.0069325 0.2244825 0.4788256 0.1734286 0.0000117 0.1504977 0.0020932 -0.1087402 0.0654639 0.0441148 -0.0141253 -0.0389128 0.0301433 -0.0802369 0.000084 0.0593749 -0.0843664 0.0101403 0.1118267 0.0366509 -0.1119346 0.1218102 0.0259078 0.0454095 0.0349998 0.0392576 -0.0486479 0.1120496 -0.0303175 0.032946 0.1054405 0.0492451 0.0533502 0.0482632 -0.1326312 0.0472372 -0.036472 0.043938 -0.0540864 -0.0831273 -0.0066632 -0.0657342 0.0063934 -0.0584038 0.1031352 0.0265851 0.0818359 0.0114915 0.0066966 0.0340417 0.0058641 0.0153145 -0.1397002 -0.0196135 0.05072 -0.0554427 -0.0440694 -0.059436 0.0457293 -0.0603928 0.0792009 0.9889022 0.1782218 -0.1864035 -0.1489588 0.9068017 0.2617918 -0.2822786 0.1779897 0.1597417 0.9642758 -0.0472441 -0.2349992 0.2855487 0.9085154 0.1553516 -0.1523358 0.2415685 0.1433575 3.06391 -0.373173 -0.7281389 -0.2522848 0.4279853 0.0909717 -0.7504211 0.1435112 0.449494 -0.4247483 -0.1296665 0.0274861 -0.1799167 -0.925957 -0.1572062 0.0265753 -0.1729563 -0.195654 0.1338673 -0.0517179 -0.0333902 0.099773 -0.2001923 -0.0932123 0.0059694 -0.0524482 0.0448124 0.0597427 -0.0688572 -0.0206844 -0.2246851 -0.1658149 -0.0016109 -0.0625141 -0.0424792 0.0604967 0.0961757 -0.0373589 -0.0597805 -0.0249607 0.0744854 -0.0472412 -0.057226 -0.0294024 -0.0528856 0.0719596 -0.0372467 -0.0449742 -0.0547369 0.0773045 -0.0144021 -0.0761993 -0.0330986 -0.0805412 0.0806198 0.02577 0.0065429 0.0100986 -0.1050734 0.0311547 0.0648822 -0.0240489 0.0128507 -0.0442326 -0.0033413 0.0642213 0.0144132 0.0399368 0.0218272 0.0588319 0.0452577 0.0222157 0.0051627 -0.0262096 -0.110253 -0.0705171 0.0439097 -0.0753059 -0.06424 -0.0019816 -0.0771818 0.0755729 -0.0594367 0.0330375 -0.0845216 0.0423358 0.0776724 0.0446323 0.078871 -0.0392161 0.0316498 -0.1123657 -0.0132509 -0.1277499 -0.0111435 -0.005074 -0.023044 -0.0125275 0.0664419 -0.0717384 0.0770953 -0.0549464 0.1416571 0.0138409 -0.0309006 -0.0841192 0.0543317 -0.0034538 0.0284808 0.0082864 0.0699565 0.0700472 0.0260693 0.0447232 0.1376177 -0.0135539 -0.0937764 0.0043045 -0.107907 -0.0251107 -0.0572708 -0.0480773 -0.0394729 -0.0064397 -0.0249195 0.0732121 -0.0916422 0.0214157 0.0656704 0.0239236 0.0800181 -0.0226119 0.0658966 -0.0230037 0.1209494 0.2535709 0.0399373 0.0312204 0.045155 0.0576144 -0.0674648 0.0549872 -0.0483649 0.1815818 0.062635 0.0021182 0.0476319 0.016334 -0.0359456 0.0339853 0.0248169 0.0874703 -0.0191817 0.0088236 -0.0075138 -0.0837912 0.0168159 0.0249228 -0.02976 -0.0501346 -0.075269 -0.0265374 -0.1303754 0.0608872 0.0709208 -0.0308087 0.0444208 -0.0007872 0.0473557 -0.0258705 0.0608818 -0.1277806 -0.0164894 0.0489932 0.0798163 0.0375114 -0.0321642 0.076198 -0.0066055 0.0574727 0.0172497 0.0263781 -0.0530534 -0.0067335 -0.0309623 0.057792 -0.0167491 0.0888342 0.030449 0.0413786 -0.0417952 0.0196603 -0.0363919 0.0414161 -0.0304331 -0.0229744 -0.0669588 -0.0652992 275.0508903|15.7162957|211.1929219|-31.0030918|13.5286529|174.9740653 -0.000006891 0.000004879 -0.000000140 0.000011355 -0.000003016 0.000000613 0.000011123 0.000000078 -0.000002665 0.000009061 -0.000004832 -0.000002561 0.000003035 0.000009401 -0.000000150 0.000001708 -0.000000133 -0.000003419 0.000008034 -0.000009907 -0.000002553 -0.000003487 -0.000000274 0.000001996 0.000001120 -0.000001894 -0.000001593 -0.000004015 -0.000002523 0.000005160 0.000000726 -0.000000721 0.000002470 -0.000001537 -0.000002331 -0.000000275 -0.000002746 0.000001678 0.000000710 -0.000015319 -0.000004448 -0.000002039 -0.000008448 0.000008957 0.000003959 -0.000011351 0.000002554 0.000003997 0.000006896 -0.000000112 -0.000001721 0.000000358 0.000004610 0.000002292 -0.000002863 -0.000003862 0.000000222 0.000000040 -0.000000792 0.000000894 -0.000000204 -0.000000471 -0.000000250 0.000002447 0.000000726 -0.000000084 0.000000211 -0.000000565 -0.000003214 -0.000001166 0.000001079 -0.000001699 0.000000288 0.000000305 0.000001103 -0.000000266 -0.000000210 -0.000000616 -0.000000329 0.000000269 0.000000290 0.000000519 0.000000339 0.000000790 0.000000503 0.000000852 0.000000761 -0.000000009 -0.000000026 0.000000096 -0.000001874 0.000000633 0.000000028 -0.000000182 -0.000002118 0.000000032 0.000000098 -0.000000989 -0.000000880 0.000000871 -0.000000820 -0.000000240 0.000001310 0.000000638 -0.000000113 0.000000792 0.000001488 -0.000001313 0.000000193 0.000001557 0.000000109 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ferimzone_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.7881959801 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317689928 0.000000 1.356210 0.000000 3.553184 2.274509 0.000000 2.772832 2.343752 2.398957 0.000000 2.461468 2.767454 4.765009 4.997741 0.000000 3.245544 3.238830 4.914119 5.439277 1.409284 0.000000 1.284153 2.264835 4.532909 4.053655 1.497438 2.525412 0.000000 3.432508 3.644075 5.421981 5.872162 1.398886 2.431682 2.501274 0.000000 4.538687 4.339922 5.674641 6.602604 2.411088 1.398395 3.793380 2.772414 0.000000 3.321797 3.331739 4.862417 5.108903 2.538792 1.509706 2.945356 3.820427 2.529509 0.000000 4.681445 4.655689 6.120717 6.963716 2.428034 2.817676 3.790028 1.392662 2.412037 4.327355 0.000000 5.129548 4.943176 6.232094 7.282078 2.794785 2.435072 4.292006 2.405258 1.393460 3.818332 1.392643 0.000000 2.391081 3.643226 5.907355 4.995965 2.567971 3.551894 1.502728 3.266030 4.747849 3.853907 4.550611 5.161661 0.000000 4.668660 3.495748 1.333936 2.747078 6.086842 6.207884 5.754327 6.736754 6.948930 6.025439 7.424024 7.519197 7.057500 0.000000 4.108047 3.539676 2.736038 1.337906 6.270975 6.631448 5.387034 7.103210 7.724179 6.227533 8.131119 8.407995 6.318520 2.389162 0.000000 2.399979 1.377626 1.345237 1.334142 4.140783 4.490081 3.546338 4.951196 5.517736 4.351312 5.900817 6.145199 4.790925 2.277484 2.266499 0.000000 4.937127 4.032806 2.380037 2.387613 6.785209 7.009902 6.160204 7.527314 7.923484 6.670153 8.382408 8.561326 7.281367 1.397857 1.396022 2.656755 0.000000 5.964523 4.688651 2.417048 4.250083 7.028369 7.009388 6.938458 7.549046 7.510001 6.906096 8.014339 7.993817 8.323652 1.503921 3.793717 3.646353 2.540208 0.000000 5.012227 4.758282 4.238687 2.414629 7.364607 7.790606 6.280953 8.232137 8.976545 7.277608 9.359754 9.694683 6.948670 3.793146 1.503567 3.631714 2.537366 5.076623 0.000000 3.529821 3.903061 5.693561 5.916826 2.147834 3.409836 2.686752 1.084914 3.857305 4.684861 2.150787 3.390178 3.188168 6.953218 7.136437 5.128809 7.638343 7.830897 8.173734 0.000000 5.318332 5.025238 6.129501 7.172115 3.394396 2.146112 4.667576 3.857525 1.085133 2.720923 3.392433 2.147120 5.602878 7.329206 8.219873 6.085433 8.335782 7.776254 9.481893 4.942424 0.000000 3.320388 3.724800 5.495400 5.272851 2.819977 2.161012 2.836255 4.149005 3.284875 1.093738 4.831553 4.481648 3.339222 6.623592 6.443465 4.754106 7.084365 7.647751 7.314041 4.885303 3.533636 0.000000 2.907667 2.646959 3.932195 4.185711 2.892612 2.161189 2.981082 4.202891 3.225104 1.093810 4.835900 4.439104 4.090165 5.023552 5.225385 3.441539 5.625684 5.949137 6.308243 4.963637 3.433539 1.756409 0.000000 4.390329 4.263805 5.491577 5.955497 3.441107 2.157588 4.021898 4.587518 2.627137 1.091295 4.824782 4.018237 4.866961 6.582470 6.975335 5.162829 7.295173 7.305648 8.043613 5.543255 2.361445 1.769647 1.769824 0.000000 5.521830 5.493176 6.839142 7.742325 3.408390 3.901632 4.652141 2.151492 3.397666 5.411318 1.083965 2.155196 5.293946 8.103901 8.876898 6.681727 9.086271 8.615070 10.105135 2.478272 4.291065 5.895393 5.899683 5.889155 0.000000 6.194136 5.927188 7.019276 8.251538 3.878992 3.411826 5.376244 3.391185 2.149762 4.678699 2.152823 1.084241 6.215908 8.262054 9.329056 7.066878 9.382455 8.583866 10.657046 4.290776 2.468148 5.380370 5.315457 4.685591 2.487703 0.000000 3.121325 4.287816 6.543754 5.693600 2.842202 3.467204 2.147939 3.661849 4.605412 3.585148 4.764021 5.155924 1.095901 7.711581 7.009409 5.465129 7.962265 8.948581 7.623619 3.808295 5.334483 2.855967 4.043383 4.470519 5.569257 6.161837 0.000000 3.120479 4.278318 6.503767 5.725821 2.845881 4.018785 2.149576 3.053067 5.016496 4.633100 4.300744 5.140905 1.095564 7.678909 7.035645 5.457184 7.958361 8.893327 7.679995 2.698011 5.962935 4.213348 4.955615 5.612711 4.858298 6.146372 1.757754 0.000000 2.485567 3.840874 6.000359 4.664371 3.486741 4.431046 2.140854 4.220615 5.708411 4.495132 5.555763 6.184776 1.090296 7.020968 5.925422 4.756170 7.033606 8.388473 6.342886 4.020150 6.525493 3.896158 4.537327 5.524607 6.275590 7.251958 1.784031 1.782227 0.000000 5.999905 5.114964 3.359933 3.367063 7.865053 8.062150 7.233614 8.591194 8.945223 7.678139 9.421499 9.583155 8.324651 2.165914 2.165498 3.739036 1.082284 2.779836 2.778287 8.685918 9.315151 8.091461 6.615664 8.252106 10.102897 10.373944 9.005031 9.002136 8.027314 0.000000 2.073625 1.015981 2.370319 3.230533 2.408426 2.732980 2.505764 3.124477 3.604835 3.136201 3.918305 4.117107 4.000583 3.701448 4.300266 2.034267 4.533166 4.633161 5.625750 3.555309 4.300563 3.771644 2.594847 3.964147 4.752865 5.046399 4.566635 4.505012 4.431344 5.593578 0.000000 6.147074 4.857156 2.709633 4.722243 7.000984 7.083628 7.030356 7.321260 7.469173 7.210039 7.695753 7.765010 8.437374 2.139237 4.407608 3.975404 3.250856 1.093280 5.722430 7.540805 7.806215 8.000702 6.341495 7.644854 8.178379 8.297279 9.123579 8.885834 8.572958 3.535634 4.658734 0.000000 6.165849 4.848631 2.707147 4.721310 6.971694 6.736872 7.038998 7.555885 7.119603 6.552068 7.895961 7.687529 8.470613 2.139503 4.409953 3.973602 3.254632 1.093265 5.726308 7.981615 7.244166 7.371308 5.623577 6.799779 8.547697 8.204204 8.983912 9.087302 8.626486 3.541509 4.662613 1.759372 0.000000 6.819282 5.601797 3.339710 4.789784 8.050982 8.043762 7.865580 8.594305 8.578021 7.857154 9.093433 9.083685 9.203163 2.161611 4.045202 4.437079 2.658714 1.091203 5.101753 8.835278 8.819903 8.553607 6.860269 8.242074 9.684230 9.670862 9.842968 9.795871 9.181192 2.447480 5.646253 1.777909 1.778094 0.000000 6.036431 5.659364 4.780838 3.340728 8.336670 8.710134 7.314519 9.179926 9.844355 8.175119 10.258849 10.561138 8.029144 4.046761 2.163068 4.426980 2.658286 5.104016 1.091309 9.130557 10.304843 8.268475 7.164051 8.880932 10.986102 11.489256 8.702295 8.751350 7.433373 2.448031 6.458514 5.795906 5.799767 4.894709 0.000000 5.016901 4.928119 4.709012 2.697977 7.381728 7.714505 6.232965 8.381703 8.959813 7.024980 9.536441 9.794050 6.779447 4.408469 2.137477 3.954577 3.251479 5.725769 1.093208 8.389154 9.408202 6.940811 6.081820 7.751379 10.353529 10.777266 7.330942 7.607507 6.118134 3.540622 5.847279 6.462585 6.223105 5.797574 1.779601 0.000000 4.995063 4.935777 4.707656 2.702950 7.408213 8.017011 6.223855 8.169257 9.236927 7.640707 9.368708 9.851673 6.740101 4.405501 2.137105 3.955815 3.247348 5.721472 1.093265 7.970086 9.843968 7.605439 6.749550 8.500108 10.048027 10.844426 7.503356 7.367737 6.046356 3.534561 5.842066 6.213872 6.462177 5.793502 1.779342 1.757899 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,1.4796,-.2068;-.2328,.2405,-.1662;-1.932,-1.2712,-.1922;-2.4195,1.0715,-.0222;2.5297,.4015,-.206;2.7418,-.3165,.9879;1.5973,1.5729,-.2361;3.1979,.0253,-1.376;3.6224,-1.4025,.9623;2.0404,.0808,2.2644;4.068,-1.0621,-1.3837;4.2794,-1.7778,-.2078;2.2025,2.9465,-.3073;-3.236,-1.5485,-.1462;-3.7255,.7841,.0191;-1.5936,.0292,-.1284;-4.189,-.5314,-.0401;-3.6203,-3.0008,-.2165;-4.661,1.9556,.1338;3.0249,.5873,-2.2877;3.7966,-1.9609,1.8762;2.2116,1.1355,2.4981;.9581,-.0529,2.1795;2.3921,-.5161,3.1076;4.5741,-1.347,-2.2989;4.9554,-2.6255,-.1992;2.8615,3.121,.5508;2.8217,3.0502,-1.2051;1.4189,3.7046,-.3217;-5.247,-.7566,-.0042;.3373,-.5925,-.2815;-3.2474,-3.4398,-1.1458;-3.1566,-3.5491,.6078;-4.7019,-3.1369,-.1692;-5.7057,1.6418,.1682;-4.4293,2.5274,1.0363;-4.5176,2.6277,-.7165; 0.6730457 0.2012374 0.1736440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927438806 -801.682927439 1 7.981332687307e+02 -4.562427806389e+03 1.612855183232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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. PT159.400S Mon Feb 6 13:38:28 2023 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39892 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35732 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03677 -0.03205 -0.02208 -0.01573 -0.00163 0.00492 0.01363 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 0.06641 0.07110 0.07389 0.07741 0.08103 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10838 0.11290 0.11671 0.11798 0.12529 0.12802 0.13263 0.13701 0.13996 0.14290 0.14740 0.15023 0.15233 0.15611 0.15863 0.16300 0.16885 0.17093 0.17332 0.17955 0.18122 0.18300 0.18362 0.18741 0.19020 0.19227 0.19768 0.19793 0.20075 0.20372 0.20946 0.21416 0.21630 0.21777 0.22273 0.22337 0.22836 0.23114 0.23274 0.23721 0.23806 0.24274 0.24627 0.25193 0.25553 0.26025 0.26059 0.26414 0.26813 0.27050 0.27155 0.27557 0.27863 0.28293 0.28574 0.28845 0.29758 0.29815 0.29997 0.30782 0.31355 0.32096 0.32342 0.32449 0.32889 0.33250 0.33963 0.34213 0.34934 0.35850 0.35986 0.36824 0.37119 0.37842 0.39117 0.39341 0.39868 0.40849 0.41304 0.41770 0.42669 0.42920 0.43979 0.44378 0.44716 0.45775 0.46662 0.47674 0.47898 0.48474 0.49006 0.49720 0.50390 0.51643 0.51842 0.53443 0.54516 0.54871 0.55517 0.56243 0.56545 0.57407 0.57958 0.58551 0.59202 0.59545 0.59836 0.60275 0.60707 0.61212 0.61494 0.62527 0.63018 0.63524 0.63858 0.65226 0.65576 0.65870 0.66717 0.67323 0.67544 0.68182 0.69036 0.69806 0.70216 0.70550 0.71143 0.71650 0.71989 0.73034 0.73078 0.73864 0.74409 0.74692 0.75187 0.75806 0.76783 0.78139 0.78551 0.79689 0.81053 0.82045 0.82986 0.83228 0.83956 0.84267 0.84637 0.85901 0.86616 0.88286 0.89461 0.90118 0.90712 0.91971 0.92350 0.94142 0.94499 0.94597 0.95897 0.96595 0.97290 0.97743 0.98526 0.98990 0.99821 1.00083 1.01381 1.01607 1.01952 1.03024 1.03661 1.04445 1.04997 1.06053 1.07688 1.08414 1.10104 1.10955 1.11332 1.12634 1.15505 1.16042 1.19407 1.21555 1.22882 1.24310 1.24586 1.25588 1.27848 1.31368 1.31838 1.34066 1.34833 1.36316 1.37250 1.37665 1.37921 1.40857 1.41437 1.42796 1.43753 1.45231 1.45603 1.45797 1.47683 1.48209 1.49438 1.49739 1.50279 1.50849 1.51693 1.52191 1.54475 1.55117 1.55616 1.55907 1.56257 1.56634 1.56936 1.58068 1.58502 1.59353 1.60564 1.61396 1.61694 1.62504 1.62617 1.64492 1.65059 1.66597 1.67328 1.68630 1.69305 1.69870 1.71230 1.72800 1.74302 1.75085 1.75346 1.76930 1.77556 1.77902 1.79422 1.80410 1.81112 1.82169 1.82731 1.82792 1.83730 1.85112 1.85699 1.88072 1.89294 1.90162 1.92300 1.92390 1.93648 1.94449 1.95233 1.95488 1.96229 1.98016 2.00331 2.01138 2.01968 2.03686 2.04335 2.05281 2.05801 2.06666 2.07999 2.10043 2.13417 2.14354 2.16161 2.17504 2.18365 2.20353 2.20647 2.22451 2.22806 2.23535 2.24792 2.25858 2.30787 2.31212 2.34023 2.35682 2.36079 2.37456 2.39079 2.40131 2.40608 2.41316 2.42518 2.45012 2.45584 2.46097 2.46961 2.47706 2.48894 2.50910 2.51377 2.52392 2.53168 2.53530 2.53607 2.54852 2.55756 2.57047 2.57634 2.58677 2.60656 2.61274 2.63182 2.63739 2.64109 2.65695 2.67194 2.67737 2.68388 2.69574 2.70080 2.71011 2.71229 2.72855 2.73257 2.74409 2.75210 2.76286 2.77169 2.78254 2.80107 2.80270 2.81887 2.82560 2.83625 2.86101 2.87241 2.88165 2.90214 2.92051 2.92597 2.93654 2.94994 2.95085 2.96179 2.96895 2.98911 3.00810 3.01975 3.02482 3.03158 3.04769 3.08703 3.11333 3.13716 3.17711 3.20123 3.20781 3.25221 3.27554 3.29723 3.35292 3.37557 3.39088 3.41664 3.45113 3.49859 3.54077 3.54495 3.57678 3.63197 3.68580 3.70299 3.77186 3.78802 3.79267 3.79642 3.80138 3.82287 3.83488 3.86400 3.86946 3.90288 3.91245 3.95002 3.97289 3.98471 4.02924 4.03768 4.04566 4.11266 4.16907 4.22442 4.24658 4.27440 4.34148 4.37463 4.44443 4.54995 4.60535 4.82203 4.84722 5.11472 5.32662 5.53179 23.61025 23.76566 23.90317 23.90670 23.91672 23.92052 23.96267 23.97203 23.98751 24.00391 24.02835 24.08287 24.09432 24.10611 24.18379 35.57837 35.61243 35.70511 35.73470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127392 -0.238489 0.024686 -0.104223 0.645088 -0.099788 -0.341142 -0.101733 -0.306842 -0.643724 -0.196677 -0.036645 -0.496765 0.384746 0.526820 -0.462475 -0.613568 -0.431114 -0.433851 0.124603 0.118796 0.160799 0.172049 0.139892 0.128515 0.127431 0.152166 0.153468 0.165846 0.115824 0.322938 0.159945 0.158692 0.138598 0.135619 0.161354 0.161770 -0.00000 0.4036 -1.3351 0.2672 1.4201 -96.7432 -112.1728 -110.0936 1.1036 -1.2561 -0.7632 9.5933 -5.8363 -3.7570 1.1036 -1.2561 -0.7632 -78.9061 -3.2496 -0.6977 1.6296 -21.1421 -7.7849 16.6231 -0.2473 1.9007 -3.2822 -6292.7018 -1758.6760 -630.3739 -98.9204 -49.3422 21.8903 -4.3755 -10.6161 -6.1715 -1265.6659 -1177.9767 -395.6328 6.8586 7.4213 -13.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=4.061e-09 Dipole=-0.1878123,-0.4730593,-0.2304247 Quadrupole=6.3510688,-4.5456745,-1.8053944,-0.0206392,-2.9131645,-0.0396525 PG=C01 [X(C15H18N4)] 0 -0.2454308177 1.349591895 0.7097666659 0 0.2582650163 0.2073294983 0.1798312781 0 1.8959376968 -1.1674431205 -0.595681659 0 2.3914380303 1.1309809993 -0.1195287111 0 -2.4380598695 0.2348820606 0.8026259887 0 -2.896751481 -0.0868747345 -0.4904921983 0 -1.4926759523 1.3767221487 1.0142210082 0 -2.8707450762 -0.5117214974 1.9036474596 0 -3.7785735109 -1.162688975 -0.6337463588 0 -2.4520136481 0.7139846126 -1.69051031 0 -3.745839658 -1.5828531998 1.7411881405 0 -4.2003274451 -1.9079254869 0.4655610545 0 -2.0417795528 2.6350582076 1.6251772677 0 3.158945852 -1.3632272643 -0.9776045925 0 3.6571591336 0.9241956831 -0.5005560705 0 1.5800278913 0.0739677627 -0.1848753071 0 4.0943690778 -0.3250071007 -0.9446464798 0 3.51771369 -2.7491060468 -1.4384788104 0 4.5770894158 2.1110465425 -0.4242117955 0 -2.5094016819 -0.2524682335 2.8932218899 0 -4.1414910951 -1.4178383582 -1.6240507964 0 -2.6427910448 1.7812995934 -1.5466179198 0 -1.3773908687 0.6050000813 -1.8629313285 0 -2.9758708516 0.3931972911 -2.5925052065 0 -4.0679363402 -2.157226971 2.602192217 0 -4.8830881451 -2.7383491638 0.3248050303 0 -2.852894752 3.0390749552 1.0088481735 0 -2.4696675137 2.4306356554 2.6127925703 0 -1.2543881386 3.382911996 1.7225133112 0 5.1193752431 -0.4846308936 -1.2532268639 0 -0.295972238 -0.6431599852 0.1385332808 0 3.3256854662 -3.4687746778 -0.6381898288 0 2.888930547 -3.034229713 -2.2861600999 0 4.565614614 -2.8195443857 -1.7345635711 0 5.5873967636 1.8663188421 -0.7563892897 0 4.1846558071 2.9237865115 -1.0411020278 0 4.6186939762 2.4808351696 0.6037734224 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ferimzone_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.7881959801 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317689928 0.000000 1.356210 0.000000 3.553184 2.274509 0.000000 2.772832 2.343752 2.398957 0.000000 2.461468 2.767454 4.765009 4.997741 0.000000 3.245544 3.238830 4.914119 5.439277 1.409284 0.000000 1.284153 2.264835 4.532909 4.053655 1.497438 2.525412 0.000000 3.432508 3.644075 5.421981 5.872162 1.398886 2.431682 2.501274 0.000000 4.538687 4.339922 5.674641 6.602604 2.411088 1.398395 3.793380 2.772414 0.000000 3.321797 3.331739 4.862417 5.108903 2.538792 1.509706 2.945356 3.820427 2.529509 0.000000 4.681445 4.655689 6.120717 6.963716 2.428034 2.817676 3.790028 1.392662 2.412037 4.327355 0.000000 5.129548 4.943176 6.232094 7.282078 2.794785 2.435072 4.292006 2.405258 1.393460 3.818332 1.392643 0.000000 2.391081 3.643226 5.907355 4.995965 2.567971 3.551894 1.502728 3.266030 4.747849 3.853907 4.550611 5.161661 0.000000 4.668660 3.495748 1.333936 2.747078 6.086842 6.207884 5.754327 6.736754 6.948930 6.025439 7.424024 7.519197 7.057500 0.000000 4.108047 3.539676 2.736038 1.337906 6.270975 6.631448 5.387034 7.103210 7.724179 6.227533 8.131119 8.407995 6.318520 2.389162 0.000000 2.399979 1.377626 1.345237 1.334142 4.140783 4.490081 3.546338 4.951196 5.517736 4.351312 5.900817 6.145199 4.790925 2.277484 2.266499 0.000000 4.937127 4.032806 2.380037 2.387613 6.785209 7.009902 6.160204 7.527314 7.923484 6.670153 8.382408 8.561326 7.281367 1.397857 1.396022 2.656755 0.000000 5.964523 4.688651 2.417048 4.250083 7.028369 7.009388 6.938458 7.549046 7.510001 6.906096 8.014339 7.993817 8.323652 1.503921 3.793717 3.646353 2.540208 0.000000 5.012227 4.758282 4.238687 2.414629 7.364607 7.790606 6.280953 8.232137 8.976545 7.277608 9.359754 9.694683 6.948670 3.793146 1.503567 3.631714 2.537366 5.076623 0.000000 3.529821 3.903061 5.693561 5.916826 2.147834 3.409836 2.686752 1.084914 3.857305 4.684861 2.150787 3.390178 3.188168 6.953218 7.136437 5.128809 7.638343 7.830897 8.173734 0.000000 5.318332 5.025238 6.129501 7.172115 3.394396 2.146112 4.667576 3.857525 1.085133 2.720923 3.392433 2.147120 5.602878 7.329206 8.219873 6.085433 8.335782 7.776254 9.481893 4.942424 0.000000 3.320388 3.724800 5.495400 5.272851 2.819977 2.161012 2.836255 4.149005 3.284875 1.093738 4.831553 4.481648 3.339222 6.623592 6.443465 4.754106 7.084365 7.647751 7.314041 4.885303 3.533636 0.000000 2.907667 2.646959 3.932195 4.185711 2.892612 2.161189 2.981082 4.202891 3.225104 1.093810 4.835900 4.439104 4.090165 5.023552 5.225385 3.441539 5.625684 5.949137 6.308243 4.963637 3.433539 1.756409 0.000000 4.390329 4.263805 5.491577 5.955497 3.441107 2.157588 4.021898 4.587518 2.627137 1.091295 4.824782 4.018237 4.866961 6.582470 6.975335 5.162829 7.295173 7.305648 8.043613 5.543255 2.361445 1.769647 1.769824 0.000000 5.521830 5.493176 6.839142 7.742325 3.408390 3.901632 4.652141 2.151492 3.397666 5.411318 1.083965 2.155196 5.293946 8.103901 8.876898 6.681727 9.086271 8.615070 10.105135 2.478272 4.291065 5.895393 5.899683 5.889155 0.000000 6.194136 5.927188 7.019276 8.251538 3.878992 3.411826 5.376244 3.391185 2.149762 4.678699 2.152823 1.084241 6.215908 8.262054 9.329056 7.066878 9.382455 8.583866 10.657046 4.290776 2.468148 5.380370 5.315457 4.685591 2.487703 0.000000 3.121325 4.287816 6.543754 5.693600 2.842202 3.467204 2.147939 3.661849 4.605412 3.585148 4.764021 5.155924 1.095901 7.711581 7.009409 5.465129 7.962265 8.948581 7.623619 3.808295 5.334483 2.855967 4.043383 4.470519 5.569257 6.161837 0.000000 3.120479 4.278318 6.503767 5.725821 2.845881 4.018785 2.149576 3.053067 5.016496 4.633100 4.300744 5.140905 1.095564 7.678909 7.035645 5.457184 7.958361 8.893327 7.679995 2.698011 5.962935 4.213348 4.955615 5.612711 4.858298 6.146372 1.757754 0.000000 2.485567 3.840874 6.000359 4.664371 3.486741 4.431046 2.140854 4.220615 5.708411 4.495132 5.555763 6.184776 1.090296 7.020968 5.925422 4.756170 7.033606 8.388473 6.342886 4.020150 6.525493 3.896158 4.537327 5.524607 6.275590 7.251958 1.784031 1.782227 0.000000 5.999905 5.114964 3.359933 3.367063 7.865053 8.062150 7.233614 8.591194 8.945223 7.678139 9.421499 9.583155 8.324651 2.165914 2.165498 3.739036 1.082284 2.779836 2.778287 8.685918 9.315151 8.091461 6.615664 8.252106 10.102897 10.373944 9.005031 9.002136 8.027314 0.000000 2.073625 1.015981 2.370319 3.230533 2.408426 2.732980 2.505764 3.124477 3.604835 3.136201 3.918305 4.117107 4.000583 3.701448 4.300266 2.034267 4.533166 4.633161 5.625750 3.555309 4.300563 3.771644 2.594847 3.964147 4.752865 5.046399 4.566635 4.505012 4.431344 5.593578 0.000000 6.147074 4.857156 2.709633 4.722243 7.000984 7.083628 7.030356 7.321260 7.469173 7.210039 7.695753 7.765010 8.437374 2.139237 4.407608 3.975404 3.250856 1.093280 5.722430 7.540805 7.806215 8.000702 6.341495 7.644854 8.178379 8.297279 9.123579 8.885834 8.572958 3.535634 4.658734 0.000000 6.165849 4.848631 2.707147 4.721310 6.971694 6.736872 7.038998 7.555885 7.119603 6.552068 7.895961 7.687529 8.470613 2.139503 4.409953 3.973602 3.254632 1.093265 5.726308 7.981615 7.244166 7.371308 5.623577 6.799779 8.547697 8.204204 8.983912 9.087302 8.626486 3.541509 4.662613 1.759372 0.000000 6.819282 5.601797 3.339710 4.789784 8.050982 8.043762 7.865580 8.594305 8.578021 7.857154 9.093433 9.083685 9.203163 2.161611 4.045202 4.437079 2.658714 1.091203 5.101753 8.835278 8.819903 8.553607 6.860269 8.242074 9.684230 9.670862 9.842968 9.795871 9.181192 2.447480 5.646253 1.777909 1.778094 0.000000 6.036431 5.659364 4.780838 3.340728 8.336670 8.710134 7.314519 9.179926 9.844355 8.175119 10.258849 10.561138 8.029144 4.046761 2.163068 4.426980 2.658286 5.104016 1.091309 9.130557 10.304843 8.268475 7.164051 8.880932 10.986102 11.489256 8.702295 8.751350 7.433373 2.448031 6.458514 5.795906 5.799767 4.894709 0.000000 5.016901 4.928119 4.709012 2.697977 7.381728 7.714505 6.232965 8.381703 8.959813 7.024980 9.536441 9.794050 6.779447 4.408469 2.137477 3.954577 3.251479 5.725769 1.093208 8.389154 9.408202 6.940811 6.081820 7.751379 10.353529 10.777266 7.330942 7.607507 6.118134 3.540622 5.847279 6.462585 6.223105 5.797574 1.779601 0.000000 4.995063 4.935777 4.707656 2.702950 7.408213 8.017011 6.223855 8.169257 9.236927 7.640707 9.368708 9.851673 6.740101 4.405501 2.137105 3.955815 3.247348 5.721472 1.093265 7.970086 9.843968 7.605439 6.749550 8.500108 10.048027 10.844426 7.503356 7.367737 6.046356 3.534561 5.842066 6.213872 6.462177 5.793502 1.779342 1.757899 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,1.4796,-.2068;-.2328,.2405,-.1662;-1.932,-1.2712,-.1922;-2.4195,1.0715,-.0222;2.5297,.4015,-.206;2.7418,-.3165,.9879;1.5973,1.5729,-.2361;3.1979,.0253,-1.376;3.6224,-1.4025,.9623;2.0404,.0808,2.2644;4.068,-1.0621,-1.3837;4.2794,-1.7778,-.2078;2.2025,2.9465,-.3073;-3.236,-1.5485,-.1462;-3.7255,.7841,.0191;-1.5936,.0292,-.1284;-4.189,-.5314,-.0401;-3.6203,-3.0008,-.2165;-4.661,1.9556,.1338;3.0249,.5873,-2.2877;3.7966,-1.9609,1.8762;2.2116,1.1355,2.4981;.9581,-.0529,2.1795;2.3921,-.5161,3.1076;4.5741,-1.347,-2.2989;4.9554,-2.6255,-.1992;2.8615,3.121,.5508;2.8217,3.0502,-1.2051;1.4189,3.7046,-.3217;-5.247,-.7566,-.0042;.3373,-.5925,-.2815;-3.2474,-3.4398,-1.1458;-3.1566,-3.5491,.6078;-4.7019,-3.1369,-.1692;-5.7057,1.6418,.1682;-4.4293,2.5274,1.0363;-4.5176,2.6277,-.7165; 0.6730457 0.2012374 0.1736440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.38D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.96D-07 NBFU= 525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.682927438807 -801.682927439 1 7.981332687307e+02 -4.562427806389e+03 1.612855183232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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 4.1715 297.22 0.0588 0.000 68 69 0.68212 68 70 0.14118 -801.529629463 2 Singlet-A 4.3107 287.62 0.1361 0.000 68 69 -0.13032 68 70 0.67526 68 72 0.14055 3 Singlet-A 4.4467 278.83 0.0043 0.000 67 69 0.63080 67 70 0.30116 4 Singlet-A 4.5695 271.33 0.0006 0.000 68 71 0.70114 5 Singlet-A 4.9033 252.86 0.2690 0.000 67 69 0.18029 67 70 -0.36110 67 72 0.29370 68 72 0.46831 6 Singlet-A 4.9391 251.03 0.3782 0.000 67 69 -0.17740 67 70 0.33880 67 72 -0.29446 68 72 0.48488 7 Singlet-A 5.1745 239.61 0.0021 0.000 68 73 0.67377 68 74 0.14227 8 Singlet-A 5.1941 238.70 0.0108 0.000 65 69 -0.14210 65 70 0.18444 65 71 -0.33214 66 69 -0.27273 66 70 0.40483 66 71 0.22908 9 Singlet-A 5.4176 228.86 0.0003 0.000 68 73 -0.13295 68 74 0.67949 10 Singlet-A 5.4399 227.92 0.0137 0.000 64 69 0.26888 64 70 -0.18181 65 69 0.22555 65 70 -0.15138 66 69 -0.27570 66 72 -0.13445 67 69 -0.12937 67 70 0.21531 67 72 0.31187 67 77 -0.12049 PT10530.100S Mon Feb 6 14:00:26 2023 -14.36389 -14.34411 -14.30376 -14.29877 -10.27107 -10.22647 -10.22511 -10.21462 -10.19606 -10.19156 -10.18623 -10.18390 -10.18259 -10.18181 -10.17086 -10.17076 -10.16960 -10.16912 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72452 -0.70425 -0.69570 -0.63707 -0.63326 -0.61453 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45820 -0.44789 -0.43197 -0.42880 -0.42347 -0.42122 -0.42007 -0.41085 -0.40836 -0.40455 -0.39892 -0.39325 -0.39250 -0.37736 -0.36987 -0.36513 -0.35732 -0.35344 -0.31144 -0.29580 -0.28716 -0.27822 -0.26448 -0.25703 -0.24705 -0.21483 -0.03677 -0.03205 -0.02208 -0.01573 -0.00163 0.00492 0.01363 0.01507 0.02036 0.02073 0.03010 0.03628 0.03897 0.04043 0.04471 0.04619 0.05405 0.05882 0.06303 0.06496 0.06641 0.07110 0.07389 0.07741 0.08103 0.08449 0.09283 0.09599 0.10107 0.10318 0.10618 0.10838 0.11290 0.11671 0.11798 0.12529 0.12802 0.13263 0.13701 0.13996 0.14290 0.14740 0.15023 0.15233 0.15611 0.15863 0.16300 0.16885 0.17093 0.17332 0.17955 0.18122 0.18300 0.18362 0.18741 0.19020 0.19227 0.19768 0.19793 0.20075 0.20372 0.20946 0.21416 0.21630 0.21777 0.22273 0.22337 0.22836 0.23114 0.23274 0.23721 0.23806 0.24274 0.24627 0.25193 0.25553 0.26025 0.26059 0.26414 0.26813 0.27050 0.27155 0.27557 0.27863 0.28293 0.28574 0.28845 0.29758 0.29815 0.29997 0.30782 0.31355 0.32096 0.32342 0.32449 0.32889 0.33250 0.33963 0.34213 0.34934 0.35850 0.35986 0.36824 0.37119 0.37842 0.39117 0.39341 0.39868 0.40849 0.41304 0.41770 0.42669 0.42920 0.43979 0.44378 0.44716 0.45775 0.46662 0.47674 0.47898 0.48474 0.49006 0.49720 0.50390 0.51643 0.51842 0.53443 0.54516 0.54871 0.55517 0.56243 0.56545 0.57407 0.57958 0.58551 0.59202 0.59545 0.59836 0.60275 0.60707 0.61212 0.61494 0.62527 0.63018 0.63524 0.63858 0.65226 0.65576 0.65870 0.66717 0.67323 0.67544 0.68182 0.69036 0.69806 0.70216 0.70550 0.71143 0.71650 0.71989 0.73034 0.73078 0.73864 0.74409 0.74692 0.75187 0.75806 0.76783 0.78139 0.78551 0.79689 0.81053 0.82045 0.82986 0.83228 0.83956 0.84267 0.84637 0.85901 0.86616 0.88286 0.89461 0.90118 0.90712 0.91971 0.92350 0.94142 0.94499 0.94597 0.95897 0.96595 0.97290 0.97743 0.98526 0.98990 0.99821 1.00083 1.01381 1.01607 1.01952 1.03024 1.03661 1.04445 1.04997 1.06053 1.07688 1.08414 1.10104 1.10955 1.11332 1.12634 1.15505 1.16042 1.19407 1.21555 1.22882 1.24310 1.24586 1.25588 1.27848 1.31368 1.31838 1.34066 1.34833 1.36316 1.37250 1.37665 1.37921 1.40857 1.41437 1.42796 1.43753 1.45231 1.45603 1.45797 1.47683 1.48209 1.49438 1.49739 1.50279 1.50849 1.51693 1.52191 1.54475 1.55117 1.55616 1.55907 1.56257 1.56634 1.56936 1.58068 1.58502 1.59353 1.60564 1.61396 1.61694 1.62504 1.62617 1.64492 1.65059 1.66597 1.67328 1.68630 1.69305 1.69870 1.71230 1.72800 1.74302 1.75085 1.75346 1.76930 1.77556 1.77902 1.79422 1.80410 1.81112 1.82169 1.82731 1.82792 1.83730 1.85112 1.85699 1.88072 1.89294 1.90162 1.92300 1.92390 1.93648 1.94449 1.95233 1.95488 1.96229 1.98016 2.00331 2.01138 2.01968 2.03686 2.04335 2.05281 2.05801 2.06666 2.07999 2.10043 2.13417 2.14354 2.16161 2.17504 2.18365 2.20353 2.20647 2.22451 2.22806 2.23535 2.24792 2.25858 2.30787 2.31212 2.34023 2.35682 2.36079 2.37456 2.39079 2.40131 2.40608 2.41316 2.42518 2.45012 2.45584 2.46097 2.46961 2.47706 2.48894 2.50910 2.51377 2.52392 2.53168 2.53530 2.53607 2.54852 2.55756 2.57047 2.57634 2.58677 2.60656 2.61274 2.63182 2.63739 2.64109 2.65695 2.67194 2.67737 2.68388 2.69574 2.70080 2.71011 2.71229 2.72855 2.73257 2.74409 2.75210 2.76286 2.77169 2.78254 2.80107 2.80270 2.81887 2.82560 2.83625 2.86101 2.87241 2.88165 2.90214 2.92051 2.92597 2.93654 2.94994 2.95085 2.96179 2.96895 2.98911 3.00810 3.01975 3.02482 3.03158 3.04769 3.08703 3.11333 3.13716 3.17711 3.20123 3.20781 3.25221 3.27554 3.29723 3.35292 3.37557 3.39088 3.41664 3.45113 3.49859 3.54077 3.54495 3.57678 3.63197 3.68580 3.70299 3.77186 3.78802 3.79267 3.79642 3.80138 3.82287 3.83488 3.86400 3.86946 3.90288 3.91245 3.95002 3.97289 3.98471 4.02924 4.03768 4.04566 4.11266 4.16907 4.22442 4.24658 4.27440 4.34148 4.37463 4.44443 4.54995 4.60535 4.82203 4.84722 5.11472 5.32662 5.53179 23.61025 23.76566 23.90317 23.90670 23.91672 23.92052 23.96267 23.97203 23.98751 24.00391 24.02835 24.08287 24.09432 24.10611 24.18379 35.57837 35.61243 35.70511 35.73470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.127392 -0.238489 0.024686 -0.104223 0.645088 -0.099788 -0.341142 -0.101733 -0.306842 -0.643724 -0.196677 -0.036645 -0.496765 0.384746 0.526820 -0.462475 -0.613568 -0.431114 -0.433851 0.124603 0.118796 0.160799 0.172049 0.139892 0.128515 0.127431 0.152166 0.153468 0.165846 0.115824 0.322938 0.159945 0.158692 0.138598 0.135619 0.161354 0.161770 -0.00000 0.4036 -1.3351 0.2672 1.4201 -96.7432 -112.1728 -110.0936 1.1036 -1.2561 -0.7632 9.5933 -5.8363 -3.7570 1.1036 -1.2561 -0.7632 -78.9061 -3.2496 -0.6977 1.6296 -21.1421 -7.7849 16.6231 -0.2473 1.9007 -3.2822 -6292.7018 -1758.6760 -630.3739 -98.9204 -49.3422 21.8903 -4.3755 -10.6161 -6.1715 -1265.6659 -1177.9767 -395.6328 6.8586 7.4213 -13.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=4.155e-09 PG=C01 [X(C15H18N4)] 0 -0.2454308177 1.349591895 0.7097666659 0 0.2582650163 0.2073294983 0.1798312781 0 1.8959376968 -1.1674431205 -0.595681659 0 2.3914380303 1.1309809993 -0.1195287111 0 -2.4380598695 0.2348820606 0.8026259887 0 -2.896751481 -0.0868747345 -0.4904921983 0 -1.4926759523 1.3767221487 1.0142210082 0 -2.8707450762 -0.5117214974 1.9036474596 0 -3.7785735109 -1.162688975 -0.6337463588 0 -2.4520136481 0.7139846126 -1.69051031 0 -3.745839658 -1.5828531998 1.7411881405 0 -4.2003274451 -1.9079254869 0.4655610545 0 -2.0417795528 2.6350582076 1.6251772677 0 3.158945852 -1.3632272643 -0.9776045925 0 3.6571591336 0.9241956831 -0.5005560705 0 1.5800278913 0.0739677627 -0.1848753071 0 4.0943690778 -0.3250071007 -0.9446464798 0 3.51771369 -2.7491060468 -1.4384788104 0 4.5770894158 2.1110465425 -0.4242117955 0 -2.5094016819 -0.2524682335 2.8932218899 0 -4.1414910951 -1.4178383582 -1.6240507964 0 -2.6427910448 1.7812995934 -1.5466179198 0 -1.3773908687 0.6050000813 -1.8629313285 0 -2.9758708516 0.3931972911 -2.5925052065 0 -4.0679363402 -2.157226971 2.602192217 0 -4.8830881451 -2.7383491638 0.3248050303 0 -2.852894752 3.0390749552 1.0088481735 0 -2.4696675137 2.4306356554 2.6127925703 0 -1.2543881386 3.382911996 1.7225133112 0 5.1193752431 -0.4846308936 -1.2532268639 0 -0.295972238 -0.6431599852 0.1385332808 0 3.3256854662 -3.4687746778 -0.6381898288 0 2.888930547 -3.034229713 -2.2861600999 0 4.565614614 -2.8195443857 -1.7345635711 0 5.5873967636 1.8663188421 -0.7563892897 0 4.1846558071 2.9237865115 -1.0411020278 0 4.6186939762 2.4808351696 0.6037734224 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2454,1.3496,.7098;.2583,.2073,.1798;1.8959,-1.1674,-.5957;2.3914,1.131,-.1195;-2.4381,.2349,.8026;-2.8968,-.0869,-.4905;-1.4927,1.3767,1.0142;-2.8707,-.5117,1.9036;-3.7786,-1.1627,-.6337;-2.452,.714,-1.6905;-3.7458,-1.5829,1.7412;-4.2003,-1.9079,.4656;-2.0418,2.6351,1.6252;3.1589,-1.3632,-.9776;3.6572,.9242,-.5006;1.58,.074,-.1849;4.0944,-.325,-.9446;3.5177,-2.7491,-1.4385;4.5771,2.111,-.4242;-2.5094,-.2525,2.8932;-4.1415,-1.4178,-1.6241;-2.6428,1.7813,-1.5466;-1.3774,.605,-1.8629;-2.9759,.3932,-2.5925;-4.0679,-2.1572,2.6022;-4.8831,-2.7383,.3248;-2.8529,3.0391,1.0088;-2.4697,2.4306,2.6128;-1.2544,3.3829,1.7225;5.1194,-.4846,-1.2532;-.296,-.6432,.1385;3.3257,-3.4688,-.6382;2.8889,-3.0342,-2.2862;4.5656,-2.8195,-1.7346;5.5874,1.8663,-.7564;4.1847,2.9238,-1.0411;4.6187,2.4808,.6038; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ferimzone_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 903 A 903 1300 1017 68 68 1349.7881959801 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0317689928 0.000000 1.356210 0.000000 3.553184 2.274509 0.000000 2.772832 2.343752 2.398957 0.000000 2.461468 2.767454 4.765009 4.997741 0.000000 3.245544 3.238830 4.914119 5.439277 1.409284 0.000000 1.284153 2.264835 4.532909 4.053655 1.497438 2.525412 0.000000 3.432508 3.644075 5.421981 5.872162 1.398886 2.431682 2.501274 0.000000 4.538687 4.339922 5.674641 6.602604 2.411088 1.398395 3.793380 2.772414 0.000000 3.321797 3.331739 4.862417 5.108903 2.538792 1.509706 2.945356 3.820427 2.529509 0.000000 4.681445 4.655689 6.120717 6.963716 2.428034 2.817676 3.790028 1.392662 2.412037 4.327355 0.000000 5.129548 4.943176 6.232094 7.282078 2.794785 2.435072 4.292006 2.405258 1.393460 3.818332 1.392643 0.000000 2.391081 3.643226 5.907355 4.995965 2.567971 3.551894 1.502728 3.266030 4.747849 3.853907 4.550611 5.161661 0.000000 4.668660 3.495748 1.333936 2.747078 6.086842 6.207884 5.754327 6.736754 6.948930 6.025439 7.424024 7.519197 7.057500 0.000000 4.108047 3.539676 2.736038 1.337906 6.270975 6.631448 5.387034 7.103210 7.724179 6.227533 8.131119 8.407995 6.318520 2.389162 0.000000 2.399979 1.377626 1.345237 1.334142 4.140783 4.490081 3.546338 4.951196 5.517736 4.351312 5.900817 6.145199 4.790925 2.277484 2.266499 0.000000 4.937127 4.032806 2.380037 2.387613 6.785209 7.009902 6.160204 7.527314 7.923484 6.670153 8.382408 8.561326 7.281367 1.397857 1.396022 2.656755 0.000000 5.964523 4.688651 2.417048 4.250083 7.028369 7.009388 6.938458 7.549046 7.510001 6.906096 8.014339 7.993817 8.323652 1.503921 3.793717 3.646353 2.540208 0.000000 5.012227 4.758282 4.238687 2.414629 7.364607 7.790606 6.280953 8.232137 8.976545 7.277608 9.359754 9.694683 6.948670 3.793146 1.503567 3.631714 2.537366 5.076623 0.000000 3.529821 3.903061 5.693561 5.916826 2.147834 3.409836 2.686752 1.084914 3.857305 4.684861 2.150787 3.390178 3.188168 6.953218 7.136437 5.128809 7.638343 7.830897 8.173734 0.000000 5.318332 5.025238 6.129501 7.172115 3.394396 2.146112 4.667576 3.857525 1.085133 2.720923 3.392433 2.147120 5.602878 7.329206 8.219873 6.085433 8.335782 7.776254 9.481893 4.942424 0.000000 3.320388 3.724800 5.495400 5.272851 2.819977 2.161012 2.836255 4.149005 3.284875 1.093738 4.831553 4.481648 3.339222 6.623592 6.443465 4.754106 7.084365 7.647751 7.314041 4.885303 3.533636 0.000000 2.907667 2.646959 3.932195 4.185711 2.892612 2.161189 2.981082 4.202891 3.225104 1.093810 4.835900 4.439104 4.090165 5.023552 5.225385 3.441539 5.625684 5.949137 6.308243 4.963637 3.433539 1.756409 0.000000 4.390329 4.263805 5.491577 5.955497 3.441107 2.157588 4.021898 4.587518 2.627137 1.091295 4.824782 4.018237 4.866961 6.582470 6.975335 5.162829 7.295173 7.305648 8.043613 5.543255 2.361445 1.769647 1.769824 0.000000 5.521830 5.493176 6.839142 7.742325 3.408390 3.901632 4.652141 2.151492 3.397666 5.411318 1.083965 2.155196 5.293946 8.103901 8.876898 6.681727 9.086271 8.615070 10.105135 2.478272 4.291065 5.895393 5.899683 5.889155 0.000000 6.194136 5.927188 7.019276 8.251538 3.878992 3.411826 5.376244 3.391185 2.149762 4.678699 2.152823 1.084241 6.215908 8.262054 9.329056 7.066878 9.382455 8.583866 10.657046 4.290776 2.468148 5.380370 5.315457 4.685591 2.487703 0.000000 3.121325 4.287816 6.543754 5.693600 2.842202 3.467204 2.147939 3.661849 4.605412 3.585148 4.764021 5.155924 1.095901 7.711581 7.009409 5.465129 7.962265 8.948581 7.623619 3.808295 5.334483 2.855967 4.043383 4.470519 5.569257 6.161837 0.000000 3.120479 4.278318 6.503767 5.725821 2.845881 4.018785 2.149576 3.053067 5.016496 4.633100 4.300744 5.140905 1.095564 7.678909 7.035645 5.457184 7.958361 8.893327 7.679995 2.698011 5.962935 4.213348 4.955615 5.612711 4.858298 6.146372 1.757754 0.000000 2.485567 3.840874 6.000359 4.664371 3.486741 4.431046 2.140854 4.220615 5.708411 4.495132 5.555763 6.184776 1.090296 7.020968 5.925422 4.756170 7.033606 8.388473 6.342886 4.020150 6.525493 3.896158 4.537327 5.524607 6.275590 7.251958 1.784031 1.782227 0.000000 5.999905 5.114964 3.359933 3.367063 7.865053 8.062150 7.233614 8.591194 8.945223 7.678139 9.421499 9.583155 8.324651 2.165914 2.165498 3.739036 1.082284 2.779836 2.778287 8.685918 9.315151 8.091461 6.615664 8.252106 10.102897 10.373944 9.005031 9.002136 8.027314 0.000000 2.073625 1.015981 2.370319 3.230533 2.408426 2.732980 2.505764 3.124477 3.604835 3.136201 3.918305 4.117107 4.000583 3.701448 4.300266 2.034267 4.533166 4.633161 5.625750 3.555309 4.300563 3.771644 2.594847 3.964147 4.752865 5.046399 4.566635 4.505012 4.431344 5.593578 0.000000 6.147074 4.857156 2.709633 4.722243 7.000984 7.083628 7.030356 7.321260 7.469173 7.210039 7.695753 7.765010 8.437374 2.139237 4.407608 3.975404 3.250856 1.093280 5.722430 7.540805 7.806215 8.000702 6.341495 7.644854 8.178379 8.297279 9.123579 8.885834 8.572958 3.535634 4.658734 0.000000 6.165849 4.848631 2.707147 4.721310 6.971694 6.736872 7.038998 7.555885 7.119603 6.552068 7.895961 7.687529 8.470613 2.139503 4.409953 3.973602 3.254632 1.093265 5.726308 7.981615 7.244166 7.371308 5.623577 6.799779 8.547697 8.204204 8.983912 9.087302 8.626486 3.541509 4.662613 1.759372 0.000000 6.819282 5.601797 3.339710 4.789784 8.050982 8.043762 7.865580 8.594305 8.578021 7.857154 9.093433 9.083685 9.203163 2.161611 4.045202 4.437079 2.658714 1.091203 5.101753 8.835278 8.819903 8.553607 6.860269 8.242074 9.684230 9.670862 9.842968 9.795871 9.181192 2.447480 5.646253 1.777909 1.778094 0.000000 6.036431 5.659364 4.780838 3.340728 8.336670 8.710134 7.314519 9.179926 9.844355 8.175119 10.258849 10.561138 8.029144 4.046761 2.163068 4.426980 2.658286 5.104016 1.091309 9.130557 10.304843 8.268475 7.164051 8.880932 10.986102 11.489256 8.702295 8.751350 7.433373 2.448031 6.458514 5.795906 5.799767 4.894709 0.000000 5.016901 4.928119 4.709012 2.697977 7.381728 7.714505 6.232965 8.381703 8.959813 7.024980 9.536441 9.794050 6.779447 4.408469 2.137477 3.954577 3.251479 5.725769 1.093208 8.389154 9.408202 6.940811 6.081820 7.751379 10.353529 10.777266 7.330942 7.607507 6.118134 3.540622 5.847279 6.462585 6.223105 5.797574 1.779601 0.000000 4.995063 4.935777 4.707656 2.702950 7.408213 8.017011 6.223855 8.169257 9.236927 7.640707 9.368708 9.851673 6.740101 4.405501 2.137105 3.955815 3.247348 5.721472 1.093265 7.970086 9.843968 7.605439 6.749550 8.500108 10.048027 10.844426 7.503356 7.367737 6.046356 3.534561 5.842066 6.213872 6.462177 5.793502 1.779342 1.757899 0.000000 C15H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3169,1.4796,-.2068;-.2328,.2405,-.1662;-1.932,-1.2712,-.1922;-2.4195,1.0715,-.0222;2.5297,.4015,-.206;2.7418,-.3165,.9879;1.5973,1.5729,-.2361;3.1979,.0253,-1.376;3.6224,-1.4025,.9623;2.0404,.0808,2.2644;4.068,-1.0621,-1.3837;4.2794,-1.7778,-.2078;2.2025,2.9465,-.3073;-3.236,-1.5485,-.1462;-3.7255,.7841,.0191;-1.5936,.0292,-.1284;-4.189,-.5314,-.0401;-3.6203,-3.0008,-.2165;-4.661,1.9556,.1338;3.0249,.5873,-2.2877;3.7966,-1.9609,1.8762;2.2116,1.1355,2.4981;.9581,-.0529,2.1795;2.3921,-.5161,3.1076;4.5741,-1.347,-2.2989;4.9554,-2.6255,-.1992;2.8615,3.121,.5508;2.8217,3.0502,-1.2051;1.4189,3.7046,-.3217;-5.247,-.7566,-.0042;.3373,-.5925,-.2815;-3.2474,-3.4398,-1.1458;-3.1566,-3.5491,.6078;-4.7019,-3.1369,-.1692;-5.7057,1.6418,.1682;-4.4293,2.5274,1.0363;-4.5176,2.6277,-.7165; 0.6730457 0.2012374 0.1736440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 903 RedAO= T EigKep= 1.25D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.43D-07 NBFU= 901 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.688039176089 -801.738488971583 -0.050449795493 -801.738516849146 -0.000027877564 -801.738680956084 -0.000164106938 -801.738690982917 -0.000010026833 -801.738696451698 -0.000005468782 -801.738696680087 -0.000000228389 -801.738696712481 -0.000000032394 -801.738696717009 -0.000000004527 -801.738696717348 -0.000000000339 -801.738696717269 0.000000000079 -801.738696717 11 7.978949822203e+02 -4.562468329358e+03 1.613078223433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322534656 LenY= 11321499350 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. PT8772.600S Mon Feb 6 14:18:45 2023 -14.36264 -14.34320 -14.30207 -14.29713 -10.26837 -10.22439 -10.22310 -10.21343 -10.19513 -10.19055 -10.18503 -10.18268 -10.18141 -10.18069 -10.16956 -10.16906 -10.16822 -10.16732 -10.16572 -1.02952 -0.97364 -0.88998 -0.87715 -0.85282 -0.79033 -0.78170 -0.76017 -0.74266 -0.72355 -0.70262 -0.69476 -0.63541 -0.63116 -0.61265 -0.60023 -0.56912 -0.53524 -0.52950 -0.51150 -0.48654 -0.48166 -0.47189 -0.45744 -0.44695 -0.43155 -0.42841 -0.42290 -0.42025 -0.41922 -0.40989 -0.40811 -0.40330 -0.39828 -0.39278 -0.39132 -0.37608 -0.36973 -0.36471 -0.35669 -0.35249 -0.31083 -0.29504 -0.28650 -0.27812 -0.26455 -0.25708 -0.24659 -0.21432 -0.03676 -0.03222 -0.02280 -0.01560 -0.00284 0.00380 0.01333 0.01421 0.01984 0.02015 0.02879 0.03507 0.03760 0.03887 0.04368 0.04476 0.05231 0.05784 0.06156 0.06366 0.06494 0.06966 0.07233 0.07607 0.07962 0.08248 0.09162 0.09422 0.09954 0.10224 0.10417 0.10743 0.11114 0.11559 0.11631 0.12311 0.12631 0.13065 0.13535 0.13795 0.14134 0.14496 0.14711 0.15040 0.15237 0.15413 0.16248 0.16487 0.16646 0.17075 0.17655 0.17823 0.17990 0.18293 0.18402 0.18422 0.18928 0.19239 0.19332 0.19498 0.19813 0.20337 0.20779 0.20977 0.21212 0.21726 0.21764 0.22198 0.22230 0.22574 0.22907 0.23195 0.23696 0.24079 0.24508 0.24741 0.25080 0.25188 0.25575 0.25838 0.26000 0.26317 0.26512 0.26906 0.27035 0.27713 0.28442 0.28705 0.28823 0.28939 0.29541 0.30010 0.30492 0.30948 0.31262 0.31420 0.31644 0.32381 0.32562 0.33131 0.33434 0.33466 0.33896 0.34255 0.34509 0.34700 0.35239 0.35579 0.35992 0.36428 0.37066 0.37510 0.37626 0.37928 0.38211 0.38767 0.39630 0.40019 0.40326 0.40573 0.41198 0.41560 0.43014 0.43296 0.43576 0.44015 0.44140 0.44524 0.45252 0.45649 0.46484 0.46904 0.47270 0.47912 0.48265 0.48537 0.49226 0.49781 0.50249 0.50536 0.51163 0.51268 0.52005 0.52700 0.53297 0.53563 0.53809 0.54375 0.55117 0.55600 0.55983 0.56132 0.56698 0.56917 0.57389 0.57726 0.57896 0.58256 0.58678 0.58792 0.59549 0.59863 0.60148 0.60273 0.60658 0.61196 0.61722 0.61919 0.62124 0.62762 0.63637 0.63784 0.64300 0.64540 0.64739 0.65065 0.65742 0.65921 0.66305 0.66924 0.67339 0.67678 0.67825 0.68329 0.68776 0.69670 0.70010 0.70491 0.71054 0.71187 0.71483 0.72410 0.73059 0.73147 0.73725 0.73962 0.74277 0.74607 0.75028 0.75553 0.75737 0.76052 0.76228 0.76920 0.77505 0.78033 0.78213 0.79012 0.79480 0.79802 0.80165 0.80602 0.81414 0.81621 0.81990 0.82740 0.83818 0.83973 0.84768 0.85404 0.86679 0.87187 0.87783 0.88939 0.89117 0.89526 0.90115 0.91007 0.91501 0.91712 0.92891 0.93379 0.93707 0.94440 0.94622 0.95300 0.95653 0.96036 0.97013 0.97981 0.98452 0.99123 0.99691 1.00088 1.00916 1.01232 1.02185 1.02490 1.03495 1.03721 1.03911 1.04174 1.04901 1.05623 1.06296 1.07022 1.07356 1.08019 1.08826 1.09582 1.10229 1.10646 1.11273 1.11849 1.12533 1.13006 1.13282 1.13472 1.14635 1.15110 1.15938 1.16220 1.16732 1.17554 1.17669 1.17838 1.18250 1.18887 1.19142 1.19806 1.20505 1.21002 1.21315 1.22033 1.22732 1.23153 1.24007 1.24403 1.24589 1.25097 1.25753 1.25952 1.27149 1.27274 1.27511 1.28123 1.28894 1.29659 1.29899 1.30740 1.31076 1.31560 1.32307 1.32766 1.33038 1.33720 1.34499 1.35477 1.35950 1.36963 1.37841 1.38312 1.38805 1.39748 1.40319 1.40794 1.41244 1.41497 1.41995 1.42407 1.43322 1.43465 1.43735 1.44522 1.45207 1.45429 1.46187 1.47253 1.48519 1.48985 1.49393 1.49738 1.51405 1.51785 1.52636 1.53225 1.54153 1.54554 1.55103 1.55634 1.55967 1.56398 1.56951 1.58018 1.58908 1.59159 1.60071 1.60772 1.62159 1.63220 1.63641 1.65182 1.65501 1.66282 1.67336 1.68699 1.70381 1.71161 1.71600 1.72215 1.73190 1.73657 1.74454 1.75265 1.76522 1.77127 1.78273 1.80674 1.82310 1.83079 1.83854 1.84542 1.85922 1.86470 1.87288 1.88776 1.89086 1.89573 1.90574 1.91506 1.91955 1.93285 1.94026 1.95280 1.95772 1.96468 1.97362 1.98718 1.99522 2.00896 2.01532 2.02736 2.04429 2.04880 2.05966 2.06323 2.06621 2.07275 2.07611 2.07874 2.09399 2.09815 2.10457 2.11251 2.13038 2.13092 2.15003 2.15810 2.17462 2.18239 2.18355 2.20181 2.21877 2.23656 2.24592 2.27216 2.28521 2.29174 2.29959 2.31435 2.35425 2.35615 2.37046 2.38705 2.39729 2.40479 2.41116 2.43211 2.44656 2.46135 2.48235 2.48564 2.50426 2.51840 2.52436 2.53466 2.54574 2.57129 2.58983 2.60630 2.61873 2.62294 2.63275 2.64417 2.66633 2.67106 2.69044 2.69847 2.71020 2.71779 2.72570 2.76778 2.77156 2.77733 2.78910 2.79338 2.79429 2.79676 2.80542 2.81458 2.82288 2.83143 2.83858 2.84444 2.84900 2.85232 2.86092 2.86504 2.87125 2.87443 2.88600 2.89183 2.90040 2.90820 2.91246 2.92029 2.92281 2.92604 2.93433 2.94249 2.94675 2.95762 2.96626 2.98314 2.99084 2.99748 3.00336 3.00913 3.01259 3.02267 3.03764 3.05230 3.05667 3.07026 3.07449 3.09327 3.09964 3.10319 3.13594 3.13984 3.15670 3.17393 3.17901 3.18245 3.18602 3.19308 3.20459 3.21155 3.22196 3.22941 3.23908 3.24360 3.24717 3.25242 3.26251 3.26796 3.27953 3.28698 3.29356 3.30187 3.31046 3.31906 3.32312 3.33257 3.33738 3.33964 3.34877 3.35354 3.36724 3.37940 3.38775 3.39244 3.40020 3.41347 3.42473 3.42984 3.45137 3.46269 3.46458 3.47485 3.47604 3.47796 3.48507 3.49389 3.51412 3.51969 3.53525 3.53721 3.54801 3.55218 3.56885 3.57693 3.59131 3.59531 3.61940 3.62832 3.64189 3.65638 3.66644 3.67805 3.68127 3.69069 3.69513 3.71382 3.72149 3.72841 3.75696 3.76428 3.78501 3.78748 3.79569 3.80858 3.82194 3.84492 3.85590 3.86781 3.88802 3.89290 3.89593 3.90202 3.92222 3.94932 3.95657 3.97412 3.98704 3.99159 4.01384 4.04075 4.05478 4.06043 4.07807 4.09055 4.09741 4.11311 4.11583 4.12845 4.13867 4.15510 4.16289 4.16409 4.18505 4.20968 4.21457 4.24220 4.24670 4.25352 4.25610 4.26569 4.27656 4.28117 4.28350 4.29192 4.29872 4.30433 4.30640 4.31118 4.31954 4.32463 4.32656 4.33740 4.34076 4.34956 4.35363 4.36085 4.37179 4.37854 4.37938 4.38168 4.38892 4.39606 4.41228 4.41550 4.42771 4.43161 4.44529 4.44908 4.45471 4.46604 4.47319 4.48363 4.48588 4.50421 4.51112 4.51538 4.52819 4.53045 4.53659 4.53960 4.55629 4.58915 4.60320 4.60794 4.61636 4.62533 4.63054 4.64090 4.65604 4.66135 4.68193 4.71454 4.71872 4.74420 4.75454 4.77977 4.78360 4.79621 4.81133 4.82605 4.83868 4.84407 4.88058 4.89709 4.92769 4.93894 4.99324 5.00693 5.02064 5.03729 5.05528 5.09041 5.13761 5.22350 5.23033 5.27113 5.30385 5.33733 5.34985 5.38006 5.40509 5.46196 5.47964 5.60031 5.65498 5.70550 5.74936 5.76554 5.76810 5.77464 5.77979 5.79695 5.81111 5.82619 5.83203 5.84160 5.88457 5.91606 5.94555 5.95001 5.97239 6.03599 6.04997 6.13905 6.19325 6.24456 6.29210 6.56191 6.60150 6.78494 7.04617 7.09325 7.11754 7.12411 7.14668 7.16047 7.19137 7.19986 7.21088 7.22205 7.24328 7.29401 7.30240 7.31089 7.32209 7.33025 7.34618 7.34906 7.35816 7.37379 7.38685 7.39790 7.42461 7.43434 7.43777 7.44322 7.44367 7.44870 7.46581 7.48597 7.50951 7.52779 7.54525 7.55595 7.58467 7.60994 7.64228 7.65251 7.66589 7.69367 7.69816 7.76924 7.78378 7.84076 7.84916 7.86999 7.89101 7.90702 7.93503 7.94924 7.96112 7.98370 7.99238 8.05127 8.05901 8.06779 8.08573 8.09534 8.10380 8.13952 8.21668 8.23083 8.28511 8.30768 8.31788 8.32723 8.35554 8.37261 8.45274 8.47586 8.48990 8.51359 8.61022 8.62762 8.82425 9.38729 10.17947 10.39564 10.42338 10.44069 10.44961 10.52590 10.55011 10.60059 10.69879 10.73874 10.79559 10.88863 10.93883 11.04675 11.11410 11.25782 11.35667 11.54831 11.71095 11.86370 24.02121 24.37503 24.40874 24.42322 24.43493 24.60829 24.95197 24.97010 25.10055 25.18970 25.21221 25.35159 25.39714 25.56018 25.77416 36.13908 36.32035 36.35269 36.39626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.779504 -0.269338 -0.948853 -1.063604 0.530736 0.848977 0.572852 -0.389035 -0.583614 -0.775076 -0.350481 -0.299727 -0.515616 0.559236 0.610629 1.176210 -0.658361 -0.243201 -0.169728 0.132847 0.121796 0.173296 0.200170 0.133776 0.134529 0.133027 0.164087 0.157392 0.145764 0.112071 0.270769 0.151951 0.152349 0.128613 0.128230 0.153498 0.153332 -0.00000 0.4645 -1.2555 0.2649 1.3646 -97.0767 -111.9710 -110.0231 1.2430 -1.1664 -0.7469 9.2802 -5.6141 -3.6661 1.2430 -1.1664 -0.7469 -76.3608 -2.6305 -0.7807 1.5555 -19.7953 -7.2840 15.6859 -0.1020 1.7662 -3.2001 -6298.4440 -1759.7048 -631.5042 -92.1732 -46.1903 22.6389 -4.5046 -9.9420 -6.1234 -1269.7715 -1178.0704 -395.6873 6.4400 7.0617 -12.5108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7386967 RMSD=7.108e-09 Dipole=-0.2104323,-0.444565,-0.2152172 Quadrupole=6.1513344,-4.39312,-1.7582144,-0.1491754,-2.8293271,0.0063912 PG=C01 [X(C15H18N4)] 0 -0.2454308177 1.349591895 0.7097666659 0 0.2582650163 0.2073294983 0.1798312781 0 1.8959376968 -1.1674431205 -0.595681659 0 2.3914380303 1.1309809993 -0.1195287111 0 -2.4380598695 0.2348820606 0.8026259887 0 -2.896751481 -0.0868747345 -0.4904921983 0 -1.4926759523 1.3767221487 1.0142210082 0 -2.8707450762 -0.5117214974 1.9036474596 0 -3.7785735109 -1.162688975 -0.6337463588 0 -2.4520136481 0.7139846126 -1.69051031 0 -3.745839658 -1.5828531998 1.7411881405 0 -4.2003274451 -1.9079254869 0.4655610545 0 -2.0417795528 2.6350582076 1.6251772677 0 3.158945852 -1.3632272643 -0.9776045925 0 3.6571591336 0.9241956831 -0.5005560705 0 1.5800278913 0.0739677627 -0.1848753071 0 4.0943690778 -0.3250071007 -0.9446464798 0 3.51771369 -2.7491060468 -1.4384788104 0 4.5770894158 2.1110465425 -0.4242117955 0 -2.5094016819 -0.2524682335 2.8932218899 0 -4.1414910951 -1.4178383582 -1.6240507964 0 -2.6427910448 1.7812995934 -1.5466179198 0 -1.3773908687 0.6050000813 -1.8629313285 0 -2.9758708516 0.3931972911 -2.5925052065 0 -4.0679363402 -2.157226971 2.602192217 0 -4.8830881451 -2.7383491638 0.3248050303 0 -2.852894752 3.0390749552 1.0088481735 0 -2.4696675137 2.4306356554 2.6127925703 0 -1.2543881386 3.382911996 1.7225133112 0 5.1193752431 -0.4846308936 -1.2532268639 0 -0.295972238 -0.6431599852 0.1385332808 0 3.3256854662 -3.4687746778 -0.6381898288 0 2.888930547 -3.034229713 -2.2861600999 0 4.565614614 -2.8195443857 -1.7345635711 0 5.5873967636 1.8663188421 -0.7563892897 0 4.1846558071 2.9237865115 -1.0411020278 0 4.6186939762 2.4808351696 0.6037734224