Gaussian 16 GINC-FOSFORO APULGAR Optimization ferimzone_Z CONF12 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:-.4087,1.4132,.2678;.1852,.2172,.2149;1.9352,-1.2016,.3779;2.2957,1.1457,.4797;-2.5391,.3024,-.1753;-2.5864,-.2626,-1.4562;-1.6691,1.4798,.0998;-3.3083,-.2365,.8513;-3.4122,-1.3627,-1.6645;-1.7629,.3008,-2.5783;-4.123,-1.3353,.6275;-4.173,-1.8991,-.637;-2.3267,2.8199,.1802;3.2342,-1.4122,.514;3.5969,.9305,.6168;1.5345,.069,.3698;4.1266,-.3533,.6377;3.6932,-2.8356,.545;4.4647,2.1411,.7508;-3.2615,.2087,1.8379;-3.4595,-1.8068,-2.6515;-.6959,.1436,-2.4117;-2.02,-.1677,-3.5272;-1.911,1.3758,-2.6882;-4.7132,-1.7471,1.4352;-4.8057,-2.7563,-.8263;-2.854,3.0519,-.7487;-3.077,2.8424,.9743;-1.5906,3.598,.3721;5.1886,-.5227,.7451;-.352,-.641,.1623;3.4118,-3.2995,1.4917;3.2167,-3.4097,-.2483;4.7737,-2.915,.4386;5.5222,1.8843,.7709;4.2849,2.8296,-.0741;4.2225,2.6756,1.67; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732885/Gau-100917.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732885/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF12 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 1.3364 1.2733 1.3662 1.0138 1.3229 1.3323 1.326 1.3232 1.4008 1.4896 1.3914 1.3913 1.5015 1.4949 1.386 1.0834 1.3865 1.0833 1.0913 1.089 1.0907 1.3854 1.0818 1.0821 1.093 1.0928 1.0881 1.3903 1.496 1.389 1.4955 1.0807 1.0911 1.089 1.0885 1.0884 1.0895 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 118.7826 122.1023 121.6125 115.9371 116.6009 116.1702 120.4928 119.9842 119.523 118.42 120.8956 120.6841 124.1318 118.3754 117.4928 120.8532 119.264 119.8817 121.3763 119.1101 119.5136 111.5973 111.1174 111.7604 107.5679 106.8637 107.7019 119.4217 120.121 120.4573 119.9438 119.8473 120.2087 110.9034 111.0682 110.6641 106.3766 108.9381 108.7619 121.2109 117.0596 121.7255 121.7253 116.5718 121.7028 113.6522 119.2964 127.0477 117.2443 121.3466 121.4091 110.0789 110.6224 111.8346 107.1604 108.0469 108.9496 111.9925 110.3624 110.0871 108.8675 108.415 106.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 179.2087 -7.8418 -0.9285 179.1479 175.6639 -4.9937 2.339 -178.3187 -0.1711 179.1121 179.4741 0.1927 0.2595 -179.6099 -179.4809 -0.2356 179.9092 0.1108 -0.0836 -179.882 -77.7181 102.2062 102.2748 -77.801 0.2717 179.9013 -179.7212 -0.0916 -0.1602 179.8322 179.6386 -0.369 67.642 -172.2991 -51.9592 -112.1518 7.9071 128.247 121.6459 -120.2831 0.6253 -58.2828 59.7882 -179.3034 -0.2138 179.7619 -179.8412 0.1346 0.2191 -179.893 -179.7732 0.1147 -0.0301 -179.9176 179.9942 0.1067 0.2065 -179.7572 -179.0431 0.9932 -72.4299 45.8126 167.4516 106.8495 -134.908 -13.2691 -0.2538 179.7099 179.6089 -0.4275 -174.9841 -53.5242 64.3223 5.1465 126.6064 -115.5471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1356.8824278118 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= 1.31D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 5.72D-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) 0.00027 0.00046 0.00200 0.00474 0.00857 0.00953 0.01485 0.01628 0.01681 0.01708 0.01898 0.02126 0.02150 0.02206 0.02222 0.02235 0.02238 0.02263 0.02273 0.02275 0.02286 0.02301 0.02538 0.02651 0.04490 0.06598 0.07091 0.07109 0.07144 0.07235 0.07423 0.07510 0.07535 0.07557 0.15406 0.15732 0.15934 0.15991 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16015 0.16022 0.16035 0.16378 0.16434 0.22003 0.22253 0.22404 0.23496 0.24028 0.24407 0.24681 0.24945 0.24972 0.25007 0.25239 0.25381 0.25822 0.27307 0.32361 0.32716 0.32826 0.33500 0.33842 0.34493 0.34527 0.34634 0.34675 0.34716 0.34777 0.34867 0.34913 0.34969 0.34988 0.35020 0.35420 0.35589 0.35650 0.35759 0.35856 0.35957 0.39413 0.42988 0.43571 0.45276 0.45770 0.46373 0.46760 0.47559 0.47792 0.51685 0.53350 0.56443 0.57724 0.58303 0.60722 0.68908 0.83015 -2.36662312e-08 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 2.56287 2.42671 2.60333 1.91992 2.52078 2.54213 2.52828 2.52116 2.66317 2.82971 2.64354 2.64260 2.85292 2.83976 2.63172 2.05019 2.63323 2.05061 2.06706 2.06225 2.06679 2.63173 2.04840 2.04892 2.07095 2.07031 2.06036 2.64155 2.84200 2.63810 2.84133 2.04522 2.06601 2.06596 2.06207 2.06227 2.06592 2.06591 2.06143 2.14278 2.11566 2.01703 2.03222 2.02525 2.10515 2.09399 2.08404 2.06562 2.10883 2.10872 2.16954 2.05888 2.05476 2.10953 2.07984 2.09378 2.11940 2.07747 2.08631 1.94088 1.93867 1.94109 1.88809 1.86423 1.88807 2.08454 2.09625 2.10239 2.09324 2.09185 2.09809 1.92890 1.93155 1.92492 1.86157 1.90907 1.90663 2.11512 2.03628 2.13178 2.12373 2.02901 2.13044 1.97740 2.08732 2.21838 2.05165 2.11473 2.11681 1.91810 1.91850 1.95166 1.87013 1.90157 1.90194 1.95406 1.91608 1.91570 1.90401 1.90396 1.86795 3.13831 -0.14236 -0.01806 3.12174 3.05970 -0.09456 0.04991 -3.10436 0.00235 -3.14125 3.12959 0.00182 0.00467 -3.13831 -3.13231 -0.00532 3.14136 -0.00463 -0.00517 3.13202 -1.29451 1.84887 1.85200 -1.28781 0.00917 -3.14134 -3.13730 -0.00463 -0.00143 3.13771 -3.13862 0.00052 1.14091 -3.03842 -0.93443 -2.00519 0.09867 2.20265 2.11578 -2.10917 0.00265 -1.02748 1.03075 -3.14061 -0.00640 3.13432 -3.13900 0.00171 0.00418 -3.13941 -3.13495 0.00465 -0.00026 -3.13985 -3.14097 0.00263 -0.00268 3.13992 3.14103 0.00044 -1.03136 1.02280 3.13768 2.10820 -2.12082 -0.00594 -0.00102 3.13956 -3.14115 -0.00056 -3.13982 -1.02238 1.02625 0.00038 2.11782 -2.11673 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 -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 0.00014 -0.00003 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00008 -0.00001 -0.00009 0.00010 0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00006 -0.00000 -0.00000 0.00007 0.00018 0.00003 0.00033 0.00015 0.00028 0.00010 -0.00004 -0.00008 -0.00013 0.00007 -0.00001 0.00012 0.00017 -0.00004 0.00008 0.00005 0.00003 0.00000 -0.00032 -0.00018 -0.00027 -0.00012 -0.00002 -0.00001 -0.00007 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00036 -0.00036 -0.00038 -0.00039 -0.00039 -0.00041 0.00019 0.00019 0.00018 0.00005 0.00005 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00005 0.00025 0.00023 0.00024 0.00021 0.00020 0.00021 0.00003 0.00002 -0.00011 -0.00012 0.00094 0.00101 0.00101 0.00106 0.00114 0.00114 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00011 -0.00003 -0.00027 -0.00002 -0.00014 0.00015 -0.00022 0.00008 0.00001 0.00010 0.00021 -0.00011 -0.00002 -0.00008 -0.00022 0.00011 -0.00005 -0.00004 0.00000 0.00001 0.00023 -0.00001 0.00019 -0.00006 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00031 -0.00029 -0.00031 -0.00030 -0.00028 -0.00030 -0.00011 -0.00010 -0.00011 0.00012 0.00013 0.00012 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00006 0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00002 0.00011 0.00012 0.00011 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00005 0.00010 -0.00002 -0.00005 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -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 -0.00004 0.00000 -0.00006 0.00008 0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00006 -0.00000 -0.00011 0.00004 -0.00009 0.00001 0.00019 0.00030 0.00007 0.00018 -0.00003 0.00003 0.00008 -0.00004 -0.00004 0.00004 -0.00005 0.00008 0.00003 0.00001 0.00003 0.00001 -0.00009 -0.00019 -0.00008 -0.00019 -0.00004 -0.00003 -0.00004 -0.00003 -0.00000 0.00001 0.00002 0.00003 -0.00067 -0.00065 -0.00069 -0.00069 -0.00067 -0.00071 0.00008 0.00008 0.00008 0.00018 0.00018 0.00017 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00006 0.00006 0.00000 0.00000 0.00027 0.00026 0.00026 0.00033 0.00032 0.00032 -0.00003 -0.00002 -0.00011 -0.00010 0.00095 0.00102 0.00102 0.00102 0.00109 0.00109 2.56297 2.42669 2.60329 1.91991 2.52078 2.54212 2.52825 2.52118 2.66319 2.82969 2.64352 2.64258 2.85292 2.83978 2.63174 2.05019 2.63325 2.05061 2.06705 2.06225 2.06680 2.63171 2.04839 2.04892 2.07095 2.07031 2.06035 2.64155 2.84200 2.63811 2.84133 2.04522 2.06600 2.06596 2.06207 2.06227 2.06591 2.06592 2.06140 2.14278 2.11560 2.01711 2.03225 2.02527 2.10513 2.09399 2.08405 2.06562 2.10880 2.10875 2.16958 2.05887 2.05473 2.10953 2.07986 2.09377 2.11940 2.07748 2.08630 1.94091 1.93868 1.94108 1.88808 1.86424 1.88805 2.08454 2.09624 2.10241 2.09324 2.09184 2.09810 1.92891 1.93155 1.92492 1.86157 1.90907 1.90663 2.11512 2.03628 2.13179 2.12373 2.02902 2.13043 1.97743 2.08734 2.21834 2.05164 2.11473 2.11681 1.91810 1.91851 1.95168 1.87012 1.90158 1.90192 1.95407 1.91611 1.91568 1.90405 1.90391 1.86794 3.13820 -0.14232 -0.01815 3.12175 3.05990 -0.09426 0.04998 -3.10418 0.00232 -3.14123 3.12966 0.00177 0.00463 -3.13827 -3.13236 -0.00524 3.14139 -0.00462 -0.00514 3.13203 -1.29460 1.84868 1.85191 -1.28799 0.00913 -3.14137 -3.13735 -0.00466 -0.00143 3.13772 -3.13860 0.00055 1.14024 -3.03907 -0.93512 -2.00588 0.09799 2.20194 2.11587 -2.10909 0.00273 -1.02730 1.03093 -3.14044 -0.00638 3.13433 -3.13899 0.00171 0.00416 -3.13941 -3.13498 0.00463 -0.00024 -3.13985 -3.14095 0.00263 -0.00262 3.13998 3.14103 0.00044 -1.03109 1.02306 3.13794 2.10853 -2.12050 -0.00563 -0.00105 3.13954 -3.14125 -0.00067 -3.13888 -1.02136 1.02727 0.00140 2.11891 -2.11564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001588 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.142602e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.3926 1.0849 1.3934 1.0851 1.0938 1.0913 1.0937 1.3927 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 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 118.1114 122.7723 121.2186 115.5673 116.4379 116.0381 120.6161 119.9768 119.4066 118.3515 120.827 120.821 124.3057 117.9654 117.7288 120.8673 119.1662 119.9645 121.4329 119.0301 119.5368 111.2044 111.0776 111.2164 108.1793 106.8124 108.1786 119.4354 120.1063 120.4583 119.9341 119.8541 120.2118 110.5181 110.6699 110.2897 106.66 109.3816 109.2421 121.1873 116.6705 122.1421 121.6809 116.254 122.065 113.2967 119.5947 127.104 117.551 121.1649 121.2841 109.8992 109.9219 111.822 107.1505 108.9522 108.973 111.9595 109.7834 109.7615 109.0919 109.0891 107.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 179.8119 -8.1564 -1.035 178.8624 175.3081 -5.4182 2.8598 -177.8665 0.1347 -179.9804 179.3121 0.104 0.2675 -179.8119 -179.4683 -0.3047 179.9867 -0.2655 -0.2963 179.4515 -74.1698 105.9326 106.1116 -73.786 0.5252 -179.9856 -179.7543 -0.2652 -0.0819 179.7776 -179.8297 0.0297 65.3693 -174.0885 -53.5391 -114.8891 5.6531 126.2025 121.2254 -120.8466 0.1518 -58.8703 59.0577 -179.944 -0.3664 179.5832 -179.8515 0.0981 0.2395 -179.8749 -179.6192 0.2664 -0.0148 -179.9 -179.9642 0.1506 -0.1538 179.904 179.9677 0.0254 -59.0926 58.6021 179.7757 120.7911 -121.5142 -0.3405 -0.0585 179.8836 -179.9745 -0.0323 -179.8985 -58.5781 58.7999 0.0218 121.3421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317149960 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.4087,1.4132,.2678;.1852,.2172,.2149;1.9352,-1.2016,.3779;2.2957,1.1457,.4797;-2.5391,.3024,-.1753;-2.5864,-.2626,-1.4562;-1.6691,1.4798,.0998;-3.3083,-.2365,.8513;-3.4122,-1.3627,-1.6645;-1.7629,.3008,-2.5783;-4.123,-1.3353,.6275;-4.173,-1.8991,-.637;-2.3267,2.8199,.1802;3.2342,-1.4122,.514;3.5969,.9305,.6168;1.5345,.069,.3698;4.1266,-.3533,.6377;3.6932,-2.8356,.545;4.4647,2.1411,.7508;-3.2615,.2087,1.8379;-3.4595,-1.8068,-2.6515;-.6959,.1436,-2.4117;-2.02,-.1677,-3.5272;-1.911,1.3758,-2.6882;-4.7132,-1.7471,1.4353;-4.8057,-2.7563,-.8263;-2.854,3.0519,-.7487;-3.077,2.8424,.9743;-1.5906,3.598,.3721;5.1886,-.5227,.7451;-.352,-.641,.1623;3.4118,-3.2995,1.4917;3.2167,-3.4097,-.2483;4.7737,-2.915,.4386;5.5222,1.8843,.7709;4.2849,2.8296,-.0741;4.2225,2.6756,1.67; 0.000000 1.336384 0.000000 3.513296 2.258818 0.000000 2.725813 2.320918 2.377043 0.000000 2.443102 2.753347 4.752616 4.951269 0.000000 3.243900 3.271703 4.968958 5.437426 1.400767 0.000000 1.273327 2.246315 4.500982 3.996951 1.489590 2.509701 0.000000 3.386723 3.579861 5.352607 5.783920 1.391429 2.417925 2.489509 0.000000 4.523364 4.355389 5.726516 6.593199 2.398488 1.391253 3.772436 2.758352 0.000000 3.342407 3.406401 4.967129 5.151426 2.525234 1.501550 2.927643 3.799879 2.514424 0.000000 4.634613 4.597912 6.064859 6.883098 2.415626 2.802394 3.771593 1.386032 2.399845 4.303909 0.000000 5.095127 4.919172 6.231175 7.236190 2.780212 2.422077 4.269626 2.393131 1.386457 3.796907 1.385429 0.000000 2.380213 3.617335 5.863113 4.925352 2.551394 3.499604 1.494917 3.279664 4.698476 3.777951 4.548948 5.132858 0.000000 4.616662 3.469951 1.322890 2.724860 6.061751 6.251530 5.707657 6.655815 6.994493 6.121022 7.358436 7.511878 6.996097 0.000000 4.049587 3.508569 2.713678 1.325959 6.218644 6.629728 5.319732 7.007035 7.719506 6.271536 8.045520 8.363617 6.232901 2.372847 0.000000 2.364969 1.366225 1.332347 1.323207 4.116462 4.519459 3.510884 4.876258 5.536979 4.429155 5.834858 6.120682 4.744706 2.259122 2.248703 0.000000 4.881206 4.004897 2.364165 2.371568 6.747007 7.032562 6.102472 7.438914 7.946922 6.742173 8.307866 8.538069 7.205825 1.390344 1.388972 2.639945 0.000000 5.912292 4.662108 2.405945 4.220050 7.014816 7.075220 6.897568 7.474702 7.585478 7.025766 7.959380 8.009533 8.267919 1.495981 3.768081 3.623257 2.521602 0.000000 4.951022 4.722570 4.208387 2.401797 7.300042 7.769542 6.203572 8.129102 8.952977 7.297408 9.265436 9.636328 6.849015 3.767733 1.495477 3.608962 2.519694 5.040340 0.000000 3.471998 3.809757 5.579173 5.797047 2.140967 3.395444 2.678180 1.083427 3.841764 4.664461 2.142706 3.376256 3.231237 6.824521 7.003562 5.017645 7.506071 7.701223 8.038038 0.000000 5.310207 5.059258 6.216645 7.186370 3.380467 2.139075 4.645122 3.841665 1.083328 2.706594 3.378513 2.139092 5.541510 7.414915 8.244204 6.130784 8.395282 7.901752 9.484395 4.925084 0.000000 2.978978 2.771371 4.063773 4.279488 2.902412 2.156827 3.006725 4.197189 3.194602 1.091304 4.813375 4.405928 4.066949 5.140561 5.312153 3.566054 5.727354 6.073076 6.373622 4.964472 3.390991 0.000000 4.415604 4.360465 5.653528 6.033654 3.424272 2.149162 3.999059 4.564620 2.614543 1.089023 4.800747 3.998278 4.771190 6.744312 7.065944 5.279814 7.427082 7.506090 8.104462 5.519734 2.350672 1.759077 0.000000 3.316130 3.763531 5.553139 5.271109 2.803879 2.158364 2.800475 4.132879 3.286473 1.090684 4.820482 4.477622 3.238247 6.670769 6.438768 4.788546 7.106621 7.719895 7.284337 4.865436 3.539486 1.752462 1.760082 0.000000 5.466176 5.416812 6.754080 7.642406 3.394255 3.884233 4.632800 2.143930 3.383622 5.385752 1.081847 2.146929 5.303632 8.007601 8.769087 6.592960 8.984507 8.523287 9.990976 2.468712 4.275154 5.874709 5.862897 5.882852 0.000000 6.157549 5.902058 7.021921 8.207384 3.862245 3.397119 5.351690 3.377247 2.141598 4.655485 2.144496 1.082067 6.184897 8.260884 9.288604 7.043489 9.365041 8.609228 10.602406 4.274786 2.458676 5.273792 4.664293 5.377740 2.478260 0.000000 3.114204 4.266223 6.503716 5.626865 2.826282 3.399735 2.143667 3.685143 4.543009 3.479435 4.769875 5.124912 1.092976 7.654277 6.926643 5.422849 7.889636 8.899614 7.526018 3.865303 5.253026 3.985132 4.333733 2.731420 5.590744 6.127825 0.000000 3.108334 4.255634 6.467799 5.655919 2.839451 3.973515 2.145566 3.090035 4.975760 4.561495 4.320560 5.126321 1.092783 7.625239 6.951540 5.415075 7.887845 8.846524 7.577532 2.777812 5.908252 4.941469 5.517328 4.113982 4.894141 6.129887 1.749939 0.000000 2.486181 3.822031 5.955463 4.596540 3.472790 4.386168 2.137027 4.228929 5.663437 4.427856 5.551183 6.156733 1.088135 6.957008 5.838217 4.713772 6.954811 8.327081 6.239552 4.053160 6.468904 4.525804 5.437736 3.795614 6.280988 7.221497 1.774994 1.772886 0.000000 5.941789 5.085540 3.343658 3.350067 7.825881 8.084767 7.173186 8.502383 8.971413 7.748957 9.347721 9.562673 8.244500 2.159730 2.159137 3.720687 1.080748 2.761491 2.760375 8.551826 9.379516 6.710941 8.387020 8.111460 10.001059 10.360698 8.927054 8.927299 7.942050 0.000000 2.057648 1.013765 2.364786 3.209873 2.405654 2.784816 2.497307 3.062372 3.636402 3.223121 3.862508 4.101488 3.984690 3.684952 4.274295 2.026295 4.512945 4.618113 5.593410 3.463380 4.351255 2.712825 4.076605 3.824065 4.675902 5.028665 4.552727 4.496537 4.421185 5.572400 0.000000 6.188978 4.940497 2.796771 4.693611 7.152995 7.341042 7.113034 7.412975 7.764072 7.503619 7.834458 8.001417 8.491073 2.132922 4.323498 4.016206 3.149638 1.091144 5.590788 7.547263 8.161444 6.630569 8.031293 8.225683 8.272231 8.555464 9.198914 8.949620 8.593763 3.380056 4.795960 0.000000 6.055580 4.749618 2.628680 4.704291 6.849345 6.711081 6.920972 7.338518 7.080859 6.632702 7.677318 7.552538 8.349925 2.138117 4.441918 3.913230 3.309805 1.089027 5.776409 7.707957 7.274333 5.710900 6.977415 7.426085 8.275392 8.069667 8.880086 8.955124 8.520710 3.634595 4.535414 1.754360 0.000000 6.754182 5.560102 3.316022 4.757258 8.012756 8.049560 7.806320 8.524256 8.593126 7.884753 9.037806 9.068207 9.130789 2.152718 4.025485 4.404691 2.649643 1.088538 5.075092 8.733848 8.863501 6.884408 8.332382 8.536498 9.610334 9.663818 9.756769 9.750268 9.106415 2.447281 5.614252 1.763925 1.772234 0.000000 5.970792 5.618918 4.747988 3.322736 8.269313 8.678594 7.233872 9.081977 9.813162 8.172945 10.169371 10.502076 7.926502 4.020919 2.154136 4.399773 2.640470 5.066922 1.088448 9.005565 10.295996 7.198870 8.920111 8.214382 10.880804 11.434653 8.592616 8.654833 7.327168 2.430112 6.422876 5.643102 5.863493 4.868633 0.000000 4.914545 4.869900 4.687835 2.664387 7.277590 7.660689 6.107556 8.241015 8.907879 7.017223 9.409100 9.706376 6.616464 4.409382 2.134772 3.922072 3.265360 5.729595 1.089476 8.214233 9.386928 6.122686 7.788364 6.880101 10.207351 10.696101 7.174121 7.436206 5.942269 3.567311 5.796674 6.385897 6.332494 5.788091 1.771618 0.000000 5.000728 4.945810 4.683343 2.733090 7.399694 8.047757 6.213377 8.115635 9.258265 7.714406 9.317782 9.835379 6.718025 4.361551 2.132107 3.963607 3.201395 5.649742 1.090510 7.881897 9.888360 6.874711 8.605978 7.635619 9.973054 10.827963 7.487848 7.334479 6.027169 3.466673 5.847940 6.032475 6.459306 5.751073 1.767441 1.751991 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:.2978,1.4273,-.2398;-.2381,.2046,-.1786;-1.9416,-1.2786,-.1604;-2.394,1.0516,-.0333;2.5088,.3879,-.226;2.784,-.2573,.9865;1.5658,1.54,-.272;3.1179,-.0469,-1.399;3.67,-1.3299,.9796;2.1362,.1931,2.264;3.9954,-1.1198,-1.3888;4.2706,-1.7626,-.1928;2.1551,2.9111,-.36;-3.2374,-1.5386,-.101;-3.692,.7868,.0252;-1.5887,.0057,-.1251;-4.1738,-.5156,-.003;-3.6463,-2.9764,-.1605;-4.611,1.9628,.12;2.8954,.4596,-2.3305;3.8931,-1.8353,1.9115;1.0623,-.0012,2.2601;2.5607,-.3244,3.123;2.2633,1.2642,2.4261;4.4595,-1.4503,-2.3085;4.9547,-2.6006,-.1699;2.8188,3.1053,.4864;2.7644,3.0197,-1.2606;1.3713,3.6657,-.3745;-5.2326,-.7257,.0496;.3295,-.6298,-.2751;-3.5077,-3.3638,-1.1711;-3.0272,-3.579,.5024;-4.6915,-3.1116,.1121;-5.6481,1.6601,.2516;-4.3225,2.6032,.9529;-4.5406,2.5671,-.785; 0.6813320 0.2024838 0.1753771 -14.36316 -14.34065 -14.30108 -14.29553 -10.26705 -10.22333 -10.22177 -10.21023 -10.19306 -10.18796 -10.18358 -10.18125 -10.18000 -10.17925 -10.16962 -10.16820 -10.16639 -10.16624 -10.16464 -1.04183 -0.98426 -0.89759 -0.88258 -0.85831 -0.79508 -0.78483 -0.76331 -0.74632 -0.72595 -0.70505 -0.69702 -0.63975 -0.63591 -0.61778 -0.60243 -0.57302 -0.53839 -0.53553 -0.51669 -0.48833 -0.48475 -0.47494 -0.46238 -0.44792 -0.43348 -0.43015 -0.42411 -0.42226 -0.42129 -0.41121 -0.40928 -0.40529 -0.39852 -0.39267 -0.39225 -0.37700 -0.37143 -0.36656 -0.35748 -0.35404 -0.31103 -0.29772 -0.28705 -0.27638 -0.26492 -0.25732 -0.24555 -0.21432 -0.03367 -0.02841 -0.02044 -0.01507 -0.00157 0.00525 0.01388 0.01530 0.02105 0.02258 0.02996 0.03651 0.03918 0.04063 0.04487 0.04617 0.05383 0.06018 0.06309 0.06508 0.06637 0.07172 0.07439 0.07801 0.08134 0.08473 0.09359 0.09602 0.10179 0.10389 0.10618 0.10842 0.11435 0.11751 0.11894 0.12615 0.12870 0.13342 0.13822 0.14192 0.14443 0.14815 0.15140 0.15335 0.15599 0.15952 0.16418 0.16859 0.17184 0.17341 0.18140 0.18291 0.18464 0.18586 0.18854 0.19155 0.19379 0.19823 0.20064 0.20235 0.20708 0.21088 0.21506 0.21751 0.21882 0.22161 0.22522 0.22865 0.23190 0.23599 0.23806 0.23994 0.24418 0.24844 0.25427 0.25814 0.26261 0.26291 0.26715 0.27080 0.27271 0.27411 0.27576 0.28216 0.28381 0.28757 0.28924 0.29894 0.30096 0.30152 0.31040 0.31555 0.32408 0.32725 0.32868 0.33246 0.33704 0.34100 0.34621 0.35084 0.36206 0.36469 0.37152 0.37300 0.38031 0.39468 0.39557 0.40246 0.40692 0.41440 0.42174 0.43124 0.43216 0.44107 0.44469 0.44874 0.46169 0.47559 0.47919 0.48036 0.48758 0.49063 0.50048 0.50294 0.52116 0.52217 0.53706 0.54834 0.55243 0.55776 0.56547 0.56693 0.57009 0.58155 0.58890 0.59266 0.59428 0.59959 0.60696 0.61646 0.61853 0.62426 0.62654 0.63368 0.63744 0.64133 0.65546 0.65873 0.66389 0.66955 0.67756 0.67827 0.68358 0.69277 0.70051 0.70583 0.70900 0.71736 0.72237 0.72538 0.73148 0.73649 0.74054 0.74575 0.75202 0.75335 0.76235 0.76981 0.78712 0.79087 0.79884 0.81300 0.82221 0.83263 0.83371 0.84392 0.84540 0.84614 0.85983 0.86979 0.88574 0.89777 0.90177 0.91006 0.92040 0.92423 0.94266 0.94379 0.94904 0.95756 0.96287 0.97621 0.97888 0.98775 0.99743 1.00129 1.00626 1.01269 1.01494 1.02306 1.03047 1.03691 1.03861 1.05217 1.05983 1.07809 1.08509 1.10635 1.11004 1.11709 1.12884 1.15892 1.16084 1.20335 1.21182 1.22948 1.24538 1.25402 1.26054 1.28435 1.31724 1.32409 1.34645 1.35172 1.36053 1.37637 1.38083 1.38183 1.41355 1.41839 1.43188 1.44086 1.45440 1.46226 1.46721 1.47950 1.48138 1.49847 1.50718 1.50746 1.51533 1.52450 1.52568 1.55101 1.55816 1.55886 1.56586 1.57030 1.57266 1.57407 1.58545 1.58879 1.60033 1.61024 1.61977 1.62132 1.62996 1.63296 1.65151 1.65557 1.67254 1.67946 1.69237 1.69903 1.70862 1.71572 1.73386 1.74547 1.75307 1.75738 1.77452 1.77944 1.78166 1.80047 1.80272 1.81524 1.82919 1.83210 1.83342 1.85454 1.85650 1.86346 1.88244 1.90057 1.90683 1.92718 1.93204 1.94476 1.95354 1.95908 1.96167 1.96968 1.98724 2.00828 2.01938 2.02537 2.04830 2.04896 2.05953 2.06476 2.07275 2.08788 2.11492 2.14065 2.15763 2.16653 2.17280 2.19014 2.21034 2.21303 2.22978 2.23531 2.24504 2.25749 2.26834 2.31090 2.31899 2.35575 2.36993 2.37494 2.38185 2.39859 2.41016 2.41363 2.42112 2.43209 2.45799 2.46438 2.47073 2.47562 2.48331 2.49835 2.51689 2.51982 2.53070 2.53906 2.54703 2.54978 2.55772 2.56668 2.58353 2.58654 2.59614 2.61432 2.62043 2.63239 2.64383 2.65714 2.65939 2.67840 2.68818 2.69221 2.70522 2.71286 2.71789 2.72176 2.73250 2.74296 2.74855 2.75997 2.77364 2.78026 2.79613 2.80812 2.81037 2.82772 2.82938 2.85330 2.86603 2.88886 2.90591 2.91609 2.92847 2.93721 2.94131 2.95762 2.96083 2.96810 2.97462 2.99027 3.01279 3.03031 3.03697 3.04746 3.06262 3.09261 3.11783 3.14303 3.19224 3.21561 3.22217 3.27093 3.29365 3.31666 3.37157 3.38863 3.41114 3.43578 3.47279 3.52560 3.55741 3.56718 3.59434 3.65567 3.70011 3.71611 3.78748 3.79817 3.80375 3.80656 3.80861 3.83299 3.84527 3.87271 3.87892 3.90730 3.92263 3.95445 3.97981 4.00330 4.03702 4.04748 4.05726 4.13587 4.17532 4.24041 4.26034 4.28026 4.35409 4.38441 4.46370 4.55920 4.61800 4.84932 4.86164 5.13787 5.34641 5.57452 23.61374 23.78658 23.92907 23.93642 23.93729 23.94469 23.97940 23.98871 24.00211 24.02250 24.04954 24.11022 24.12315 24.13521 24.21385 35.59864 35.63732 35.72853 35.76160 1-A. 0.3657 -1.2856 0.2687 1.3634 -97.1619 -112.3315 -109.6789 0.8440 -0.7733 -0.3770 9.2289 -5.9408 -3.2881 0.8440 -0.7733 -0.3770 -77.8953 -2.1008 -1.6849 0.8007 -21.7834 -4.4938 16.2512 -0.4935 1.4569 -2.4275 -6257.9192 -1729.7299 -633.3354 -98.4721 -35.9273 21.0877 -2.2535 -5.1714 -3.4348 -1255.7729 -1167.6434 -392.7924 5.8222 5.9163 -14.3666 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.4305,1.464,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; 0.000000 1.356213 0.000000 3.553169 2.274509 0.000000 2.772828 2.343750 2.398957 0.000000 2.461479 2.767534 4.765134 4.997790 0.000000 3.245224 3.238171 4.913418 5.438662 1.409291 0.000000 1.284159 2.264864 4.532929 4.053659 1.497419 2.525439 0.000000 3.432871 3.644848 5.422935 5.872887 1.398902 2.431687 2.501249 0.000000 4.538450 4.339422 5.674039 6.602096 2.411096 1.398404 3.793395 2.772396 0.000000 3.321169 3.330183 4.860481 5.107344 2.538872 1.509701 2.945558 3.820486 2.529443 0.000000 4.681683 4.656257 6.121530 6.964292 2.428050 2.817689 3.790002 1.392648 2.412029 4.327364 0.000000 5.129537 4.943195 6.232183 7.282095 2.794802 2.435082 4.292002 2.405248 1.393447 3.818284 1.392650 0.000000 2.391055 3.643227 5.907325 4.995900 2.567971 3.552384 1.502734 3.265534 4.748245 3.855089 4.550290 5.161731 0.000000 4.668651 3.495753 1.333942 2.747081 6.086967 6.207182 5.754348 6.737732 6.948312 6.023454 7.424880 7.519296 7.057459 0.000000 4.108040 3.539672 2.736033 1.337906 6.271035 6.630798 5.387037 7.104004 7.723623 6.225834 8.131778 8.408027 6.318446 2.389158 0.000000 2.399968 1.377625 1.345237 1.334142 4.140869 4.489425 3.546352 4.952019 5.517203 4.349592 5.901473 6.145244 4.790885 2.277489 2.266496 0.000000 4.937115 4.032803 2.380033 2.387614 6.785301 7.009215 6.160213 7.528217 7.922882 6.668266 8.383184 8.561393 7.281299 1.397850 1.396020 2.656753 0.000000 5.964506 4.688652 2.417050 4.250086 7.028512 7.008713 6.938478 7.550055 7.509385 6.904108 8.015261 7.993949 8.323612 1.503921 3.793716 3.646356 2.540208 0.000000 5.012227 4.758273 4.238683 2.414623 7.364631 7.789903 6.280949 8.232908 8.975930 7.275895 9.360391 9.694674 6.948587 3.793142 1.503568 3.631709 2.537368 5.076624 0.000000 3.530447 3.904306 5.695091 5.918075 2.147845 3.409842 2.686714 1.084913 3.857286 4.684947 2.150763 3.390163 3.187220 6.954811 7.137802 5.130167 7.639857 7.832514 8.175104 0.000000 5.317986 5.024474 6.128490 7.171293 3.394400 2.146113 4.667600 3.857507 1.085134 2.720800 3.392426 2.147106 5.603430 7.328137 8.218948 6.084569 8.334756 7.775154 9.480884 4.942405 0.000000 2.911613 2.647543 3.929553 4.186865 2.894773 2.161082 2.985749 4.204264 3.222877 1.093842 4.835635 4.437341 4.096359 5.020811 5.225640 3.441199 5.624266 5.945155 6.309322 4.965838 3.430000 0.000000 4.390646 4.264810 5.493687 5.956549 3.440956 2.157575 4.021734 4.587361 2.627274 1.091295 4.824716 4.018283 4.866320 6.584689 6.976663 5.164310 7.297047 7.308324 8.044351 5.543056 2.361748 1.769822 0.000000 3.314184 3.718081 5.488749 5.265162 2.818210 2.161125 2.832330 4.147994 3.286775 1.093701 4.831923 4.483214 3.337493 6.616686 6.435735 4.746875 7.076925 7.641502 7.306080 4.883602 3.536535 1.756339 1.769699 0.000000 5.522189 5.494008 6.840370 7.743226 3.408406 3.901645 4.652105 2.151482 3.397658 5.411326 1.083964 2.155203 5.293427 8.105222 8.877940 6.682720 9.087493 8.616501 10.106177 2.478246 4.291057 5.899406 5.889082 5.895783 0.000000 6.194121 5.927196 7.019357 8.251548 3.879008 3.411835 5.376240 3.391175 2.149752 4.678626 2.152829 1.084240 6.215985 8.262149 9.329080 7.066915 9.382517 8.583999 10.657028 4.290759 2.468133 5.312953 4.685689 5.382536 2.487712 0.000000 3.121250 4.287817 6.543818 5.693452 2.842282 3.468052 2.147944 3.661272 4.606158 3.587013 4.763694 5.156178 1.095902 7.711620 7.009266 5.465105 7.962210 8.948692 7.623330 3.807153 5.335486 4.050116 4.469510 2.856416 5.568650 6.162112 0.000000 3.120520 4.278356 6.503697 5.725853 2.845821 4.019219 2.149587 3.052345 5.016826 4.634210 4.300225 5.140864 1.095562 7.678838 7.035654 5.457166 7.958314 8.893198 7.680108 2.696612 5.963434 4.961065 5.611922 4.212464 4.857508 6.146331 1.757747 0.000000 2.485511 3.840822 6.000242 4.664246 3.486730 4.431457 2.140854 4.220202 5.708750 4.496217 5.555470 6.184822 1.090294 7.020834 5.925279 4.756059 7.033454 8.388330 6.342758 4.019353 6.525991 4.544033 5.524180 3.893443 6.275109 7.252011 1.784037 1.782219 0.000000 5.999891 5.114962 3.359931 3.367063 7.865147 8.061471 7.233621 8.592106 8.944620 7.676255 9.422298 9.583231 8.324575 2.165907 2.165495 3.739035 1.082285 2.779837 2.778289 8.687448 9.314109 6.614070 8.254092 8.084049 10.104164 10.374017 9.004973 9.002073 8.027150 0.000000 2.073608 1.015978 2.370297 3.230513 2.408589 2.732434 2.505803 3.125304 3.604426 3.134829 3.918941 4.117205 4.000601 3.701431 4.300240 2.034244 4.533139 4.633140 5.625725 3.556506 4.299920 2.593796 3.965777 3.766311 4.753733 5.046484 4.566800 4.504945 4.431285 5.593552 0.000000 6.147215 4.857432 2.709875 4.722204 7.001532 7.083475 7.030603 7.322719 7.469176 7.208596 7.697244 7.765776 8.437468 2.139233 4.407412 3.975533 3.250600 1.093283 5.722222 7.542807 7.805799 6.337881 7.648089 7.995189 8.180408 8.298103 9.123906 8.885815 8.572824 3.535228 4.659061 0.000000 6.165653 4.848351 2.706899 4.721345 6.971451 6.735841 7.038779 7.556343 7.118512 6.549851 7.896259 7.687077 8.470431 2.139501 4.410135 3.973468 3.254876 1.093259 5.726507 7.982633 7.242601 5.618561 6.802469 7.365456 8.548423 8.203705 8.983928 9.086938 8.626312 3.541909 4.662238 1.759373 0.000000 6.819275 5.601798 3.339713 4.789792 8.051112 8.042974 7.865603 8.595389 8.577289 7.854945 9.094422 9.083790 9.203128 2.161612 4.045207 4.437084 2.658721 1.091203 5.101763 8.837058 8.818611 6.856277 8.244457 8.546927 9.685801 9.670963 9.843008 9.795815 9.181060 2.447491 5.646233 1.777895 1.778106 0.000000 6.036372 5.659370 4.780833 3.340731 8.336764 8.710157 7.314488 9.180216 9.844414 8.174831 10.259114 10.561286 8.028958 4.046756 2.163068 4.426978 2.658284 5.104016 1.091308 9.130967 10.304889 7.166161 8.883762 8.262128 10.986457 11.489423 8.702422 8.750866 7.433062 2.448025 6.458473 5.794883 5.800776 4.894721 0.000000 5.020067 4.930052 4.708867 2.699861 7.384313 7.715624 6.236232 8.385140 8.960662 7.024698 9.539309 9.795748 6.783431 4.407142 2.137428 3.955727 3.249716 5.723752 1.093239 8.393598 9.408184 6.084454 7.752581 6.934794 10.356881 10.778715 7.334391 7.611915 6.122600 3.537837 5.848823 6.461040 6.221048 5.794805 1.779491 0.000000 4.991956 4.933794 4.707782 2.701031 7.405555 8.013615 6.220595 8.167873 9.234024 7.635940 9.367508 9.849734 6.736054 4.406817 2.137145 3.954639 3.249116 5.723490 1.093232 7.969453 9.840682 6.748345 8.497516 7.593771 10.047537 10.842684 7.498748 7.364294 6.041841 3.537358 5.840481 6.215922 6.463713 5.796288 1.779453 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:.317,1.4797,-.2066;-.2326,.2405,-.166;-1.9319,-1.2711,-.1927;-2.4194,1.0716,-.022;2.5299,.4017,-.2057;2.7411,-.317,.988;1.5974,1.573,-.2358;3.199,.0262,-1.3754;3.6218,-1.403,.9623;2.0386,.0791,2.2642;4.0691,-1.0612,-1.3831;4.2796,-1.7776,-.2076;2.2025,2.9467,-.3072;-3.2359,-1.5484,-.1468;-3.7254,.7842,.0191;-1.5935,.0292,-.1285;-4.1889,-.5313,-.0405;-3.6202,-3.0007,-.2178;-4.6609,1.9556,.1346;3.0268,.5889,-2.2869;3.7953,-1.9619,1.8761;.9569,-.0604,2.18;2.3938,-.5144,3.1082;2.2043,1.1351,2.4958;4.576,-1.3455,-2.2981;4.9556,-2.6253,-.1989;2.8613,3.1213,.551;2.8219,3.0503,-1.2049;1.4188,3.7047,-.3218;-5.2469,-.7566,-.0049;.3374,-.5924,-.2818;-3.2478,-3.4391,-1.1475;-3.1561,-3.5495,.606;-4.7018,-3.1369,-.17;-5.7058,1.6421,.1641;-4.4323,2.5237,1.0403;-4.514,2.6309,-.7124; 0.6731002 0.2012446 0.1736467 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= 5.97D-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 1.43862832e-01 -5.05804287e-01 1.05705718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004528331 0.012145557 0.001685019 -0.002341324 -0.008404171 -0.001453299 -0.006669192 -0.010129164 -0.000790118 -0.003166782 0.010693681 -0.000075425 0.001123280 0.001141010 0.000854835 0.001636587 0.000522507 -0.002593300 -0.009176520 0.001996075 -0.000868917 -0.000361723 0.001918970 0.005223285 -0.000492155 -0.002455316 -0.004433052 0.001565573 0.000811516 -0.003757876 -0.002812683 -0.001923908 0.004092924 -0.003246785 -0.004286771 -0.001113635 -0.001146985 0.004246329 0.000541673 0.006267117 -0.004675491 0.000090701 0.007608472 0.002129682 0.000705803 -0.001477889 0.000487088 -0.000002707 0.005119249 -0.000604006 0.000686976 0.001908978 -0.003739145 -0.000231553 0.003198149 0.002911916 0.000419233 0.000166420 0.000661146 0.001006780 -0.000055490 -0.000481333 -0.001257201 0.001949037 0.000013627 0.001396075 -0.000631495 -0.000981844 -0.001452387 -0.000188796 0.002016601 0.000527766 -0.000821863 -0.000616265 0.001190957 -0.000949643 -0.001285115 -0.000272534 -0.000980064 -0.000114994 -0.002006853 -0.001428321 -0.000666118 0.001514195 0.001667203 0.000727987 0.000252402 0.000992404 -0.000232603 0.000068483 -0.001223419 -0.002038631 -0.000440974 -0.001103680 -0.000656099 0.001996300 -0.001440299 -0.000630940 -0.001521241 0.002120959 0.000126420 -0.000097448 0.002048827 -0.000744778 0.000033061 -0.001013498 0.001153954 -0.001751774 -0.001171981 0.000962624 0.001833828 0.012145557 0.003058629 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.682926599740 -801.682927382703 -0.000000782963 -801.682927374732 0.000000007971 -801.682927393724 -0.000000018992 -801.682927394295 -0.000000000571 -801.682927394493 -0.000000000198 -801.682927394457 0.000000000036 -801.682927394431 0.000000000026 -801.682927394 8 7.981333080046e+02 -4.562460559285e+03 1.612871534582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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) PT143922.200S Mon Feb 6 14:11:38 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 0.146565 -0.249557 0.025123 -0.110068 0.534775 -0.071747 -0.320013 -0.072323 -0.294460 -0.639420 -0.204764 -0.017111 -0.498615 0.414422 0.547815 -0.464730 -0.634282 -0.438095 -0.438638 0.122889 0.117234 0.170221 0.140281 0.157348 0.127032 0.125881 0.149118 0.153616 0.164744 0.114900 0.327007 0.163943 0.155387 0.139218 0.134652 0.159602 0.162048 -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 -10.16911 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63708 -0.63326 -0.61452 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44788 -0.43196 -0.42879 -0.42347 -0.42122 -0.42007 -0.41086 -0.40835 -0.40455 -0.39891 -0.39326 -0.39250 -0.37736 -0.36987 -0.36514 -0.35732 -0.35344 -0.31144 -0.29580 -0.28717 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03679 -0.03207 -0.02208 -0.01570 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03011 0.03628 0.03897 0.04044 0.04471 0.04619 0.05406 0.05881 0.06304 0.06496 0.06643 0.07106 0.07389 0.07741 0.08106 0.08449 0.09282 0.09600 0.10108 0.10318 0.10618 0.10842 0.11289 0.11669 0.11798 0.12529 0.12801 0.13264 0.13703 0.13995 0.14292 0.14740 0.15024 0.15235 0.15612 0.15865 0.16300 0.16887 0.17099 0.17331 0.17953 0.18122 0.18295 0.18363 0.18739 0.19023 0.19225 0.19768 0.19791 0.20076 0.20373 0.20948 0.21417 0.21629 0.21772 0.22277 0.22335 0.22834 0.23113 0.23282 0.23722 0.23804 0.24271 0.24631 0.25193 0.25552 0.26028 0.26060 0.26411 0.26816 0.27049 0.27164 0.27559 0.27865 0.28293 0.28578 0.28853 0.29757 0.29821 0.29997 0.30770 0.31351 0.32092 0.32349 0.32444 0.32886 0.33249 0.33964 0.34210 0.34941 0.35849 0.35979 0.36811 0.37111 0.37833 0.39119 0.39337 0.39866 0.40837 0.41296 0.41769 0.42677 0.42916 0.43976 0.44368 0.44717 0.45773 0.46663 0.47673 0.47903 0.48464 0.49011 0.49720 0.50397 0.51648 0.51847 0.53453 0.54518 0.54880 0.55512 0.56246 0.56546 0.57389 0.57965 0.58547 0.59206 0.59547 0.59819 0.60293 0.60704 0.61214 0.61490 0.62528 0.63014 0.63522 0.63866 0.65228 0.65583 0.65868 0.66716 0.67321 0.67540 0.68182 0.69033 0.69810 0.70214 0.70548 0.71143 0.71667 0.71990 0.73033 0.73079 0.73868 0.74400 0.74678 0.75189 0.75807 0.76781 0.78138 0.78552 0.79691 0.81048 0.82049 0.82992 0.83226 0.83960 0.84261 0.84639 0.85899 0.86614 0.88278 0.89455 0.90123 0.90703 0.91968 0.92349 0.94135 0.94493 0.94596 0.95906 0.96595 0.97278 0.97734 0.98524 0.98994 0.99812 1.00086 1.01374 1.01624 1.01967 1.03035 1.03644 1.04441 1.05007 1.06026 1.07698 1.08414 1.10098 1.10956 1.11329 1.12622 1.15498 1.16043 1.19415 1.21535 1.22870 1.24281 1.24607 1.25598 1.27854 1.31353 1.31837 1.34044 1.34863 1.36315 1.37248 1.37666 1.37935 1.40838 1.41434 1.42784 1.43776 1.45230 1.45592 1.45799 1.47680 1.48189 1.49442 1.49752 1.50306 1.50841 1.51684 1.52196 1.54477 1.55111 1.55619 1.55907 1.56250 1.56635 1.56936 1.58066 1.58495 1.59364 1.60577 1.61396 1.61702 1.62518 1.62602 1.64496 1.65061 1.66589 1.67320 1.68626 1.69304 1.69868 1.71225 1.72793 1.74301 1.75076 1.75345 1.76905 1.77554 1.77901 1.79418 1.80411 1.81116 1.82179 1.82724 1.82790 1.83726 1.85110 1.85704 1.88076 1.89292 1.90181 1.92303 1.92381 1.93654 1.94452 1.95235 1.95484 1.96234 1.98033 2.00328 2.01137 2.01969 2.03687 2.04344 2.05283 2.05789 2.06664 2.08004 2.10035 2.13400 2.14360 2.16160 2.17503 2.18358 2.20343 2.20635 2.22455 2.22805 2.23536 2.24784 2.25842 2.30788 2.31218 2.34021 2.35682 2.36074 2.37446 2.39087 2.40131 2.40613 2.41322 2.42515 2.45012 2.45585 2.46096 2.46961 2.47702 2.48890 2.50913 2.51368 2.52392 2.53173 2.53540 2.53621 2.54854 2.55753 2.57047 2.57640 2.58684 2.60646 2.61258 2.63190 2.63744 2.64113 2.65689 2.67197 2.67751 2.68373 2.69569 2.70096 2.71008 2.71231 2.72855 2.73256 2.74411 2.75210 2.76289 2.77166 2.78255 2.80094 2.80266 2.81898 2.82559 2.83620 2.86097 2.87244 2.88166 2.90214 2.92047 2.92593 2.93653 2.94994 2.95084 2.96187 2.96895 2.98912 3.00771 3.01953 3.02489 3.03163 3.04788 3.08683 3.11307 3.13728 3.17721 3.20124 3.20782 3.25222 3.27560 3.29716 3.35292 3.37556 3.39066 3.41666 3.45112 3.49857 3.54075 3.54491 3.57675 3.63189 3.68576 3.70299 3.77183 3.78807 3.79267 3.79642 3.80144 3.82287 3.83488 3.86406 3.86947 3.90280 3.91248 3.95009 3.97290 3.98469 4.02923 4.03772 4.04579 4.11268 4.16906 4.22446 4.24657 4.27443 4.34150 4.37463 4.44443 4.54995 4.60533 4.82203 4.84721 5.11472 5.32661 5.53177 23.61021 23.76564 23.90315 23.90669 23.91672 23.92050 23.96267 23.97202 23.98754 24.00392 24.02835 24.08285 24.09430 24.10612 24.18379 35.57835 35.61242 35.70510 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 0.127374 -0.238241 0.024459 -0.104129 0.645994 -0.100447 -0.341531 -0.101383 -0.306518 -0.644307 -0.196380 -0.037108 -0.496815 0.384457 0.526591 -0.462143 -0.613233 -0.431152 -0.434003 0.124594 0.118801 0.172307 0.139920 0.160777 0.128513 0.127434 0.152195 0.153454 0.165850 0.115820 0.322877 0.159962 0.158673 0.138599 0.135618 0.161414 0.161706 -0.00000 1.58439456e-01 -5.25474626e-01 1.05135650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4027 -1.3356 0.2672 1.4204 -96.7443 -112.1721 -110.0965 1.1034 -1.2638 -0.7660 9.5933 -5.8345 -3.7589 1.1034 -1.2638 -0.7660 -78.8887 -3.2456 -0.6769 1.6252 -21.1472 -7.8195 16.6129 -0.2434 1.8962 -3.3177 -6292.4590 -1758.6362 -630.2347 -98.9439 -49.5352 21.8857 -4.4083 -10.6591 -6.1517 -1265.6933 -1177.9229 -395.6241 6.8920 7.4328 -13.4829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 6.165E-9 5.152E-6 7.2489783,-4.4699818,-2.7789965,-0.3623663,0.5177016,0.3221589 C01 [X(C15H18N4)] -0.1143864 -0.5182459 -0.1749775 -0.000004373 0.000000825 -0.000010256 0.000008018 -0.000000213 0.000018004 0.000013801 -0.000001807 0.000002413 0.000011173 -0.000005922 0.000003266 0.000006245 0.000005549 -0.000003845 0.000001418 -0.000001351 -0.000002554 0.000009485 -0.000007257 0.000008108 -0.000002490 0.000000439 0.000001619 -0.000004495 0.000000682 -0.000003284 0.000000434 -0.000004882 0.000008575 -0.000000308 0.000000381 0.000003040 -0.000002821 -0.000002715 -0.000001552 -0.000003593 0.000000846 -0.000001435 -0.000021384 -0.000007797 0.000002033 -0.000011359 0.000012526 0.000000651 -0.000010748 0.000004802 -0.000017062 0.000011235 0.000000497 0.000001682 0.000000284 0.000006410 -0.000000649 -0.000002950 -0.000004873 -0.000003807 0.000000204 -0.000000424 0.000001241 0.000000738 -0.000001322 -0.000000056 0.000000588 0.000003748 -0.000002500 0.000002613 -0.000001520 -0.000001973 -0.000003951 0.000002255 -0.000002910 -0.000000186 0.000000516 0.000001178 -0.000000092 -0.000000754 -0.000000531 -0.000000328 0.000000200 0.000000066 -0.000000183 0.000000844 0.000001532 0.000000374 0.000001517 0.000000401 -0.000000015 0.000000065 -0.000000917 -0.000001713 -0.000000583 -0.000002046 -0.000000789 -0.000001831 0.000000318 0.000000556 -0.000002684 -0.000001281 0.000001123 -0.000000713 0.000000053 0.000002012 0.000000738 -0.000000567 -0.000000399 0.000002567 0.000000465 0.000001876 0.000001241 0.000002582 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:-.4305,1.4639,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; Gaussian 16 GINC-FOSFORO APULGAR Optimization ferimzone_Z CONF12 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:-.4305,1.464,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; Optimization ferimzone_Z CONF12 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_Z/gaussian/gas/CONF12/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 1.3926 1.0849 1.3934 1.0851 1.0938 1.0913 1.0937 1.3927 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 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 118.1114 122.7723 121.2186 115.5673 116.4379 116.0381 120.6161 119.9768 119.4066 118.3515 120.827 120.821 124.3057 117.9654 117.7288 120.8673 119.1662 119.9645 121.4329 119.0301 119.5368 111.2044 111.0776 111.2164 108.1793 106.8124 108.1786 119.4354 120.1063 120.4583 119.9341 119.8541 120.2118 110.5181 110.6699 110.2897 106.66 109.3816 109.2421 121.1873 116.6705 122.1421 121.6809 116.254 122.065 113.2967 119.5947 127.104 117.551 121.1649 121.2841 109.8992 109.9219 111.822 107.1505 108.9522 108.973 111.9595 109.7834 109.7615 109.0919 109.0891 107.0255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 179.8119 -8.1564 -1.035 178.8624 175.3081 -5.4182 2.8598 -177.8665 0.1347 -179.9804 179.3121 0.104 0.2675 -179.8119 -179.4683 -0.3047 179.9867 -0.2655 -0.2963 179.4515 -74.1698 105.9326 106.1116 -73.786 0.5252 -179.9856 -179.7543 -0.2652 -0.0819 179.7776 -179.8297 0.0297 65.3693 -174.0885 -53.5391 -114.8891 5.6531 126.2025 121.2254 -120.8466 0.1518 -58.8703 59.0577 -179.944 -0.3664 179.5832 -179.8515 0.0981 0.2395 -179.8749 -179.6192 0.2664 -0.0148 -179.9 -179.9642 0.1506 -0.1538 179.904 179.9677 0.0254 -59.0926 58.6021 179.7757 120.7911 -121.5142 -0.3405 -0.0585 179.8836 -179.9745 -0.0323 -179.8985 -58.5781 58.7999 0.0218 121.3421 -121.2798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00081 0.00243 0.00426 0.00609 0.00918 0.01280 0.01559 0.01638 0.01730 0.01744 0.01826 0.02076 0.02117 0.02134 0.02323 0.02449 0.02542 0.02597 0.02607 0.02724 0.02745 0.02870 0.05152 0.05470 0.05476 0.05493 0.05629 0.05702 0.05718 0.05726 0.05898 0.07199 0.11068 0.11395 0.11807 0.12144 0.12196 0.12257 0.12283 0.12286 0.12446 0.12547 0.13468 0.14097 0.14193 0.14541 0.14644 0.14661 0.14876 0.15126 0.17212 0.17590 0.18708 0.19212 0.19327 0.19505 0.19812 0.20390 0.20702 0.21649 0.22043 0.22161 0.23640 0.24732 0.28657 0.29937 0.30291 0.30754 0.31362 0.31740 0.32531 0.32907 0.33070 0.33284 0.33306 0.33512 0.33636 0.33783 0.34187 0.34290 0.34380 0.34428 0.34485 0.35285 0.35432 0.35518 0.35695 0.35898 0.36191 0.37961 0.41096 0.42890 0.44325 0.45273 0.46095 0.46206 0.46450 0.47313 0.50127 0.50804 0.54219 0.58495 0.74145 Angle between quadratic step and forces= 74.75 degrees. 1 2 3 0.00143117 0.00000235 0.00000000 0.00000227 0.00000002 0.00000002 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 2.56287 2.42671 2.60333 1.91992 2.52078 2.54213 2.52828 2.52116 2.66317 2.82971 2.64354 2.64260 2.85292 2.83976 2.63172 2.05019 2.63323 2.05061 2.06706 2.06225 2.06679 2.63173 2.04840 2.04892 2.07095 2.07031 2.06036 2.64155 2.84200 2.63810 2.84133 2.04522 2.06601 2.06596 2.06207 2.06227 2.06592 2.06591 2.06143 2.14278 2.11566 2.01703 2.03222 2.02525 2.10515 2.09399 2.08404 2.06562 2.10883 2.10872 2.16954 2.05888 2.05476 2.10953 2.07984 2.09378 2.11940 2.07747 2.08631 1.94088 1.93867 1.94109 1.88809 1.86423 1.88807 2.08454 2.09625 2.10239 2.09324 2.09185 2.09809 1.92890 1.93155 1.92492 1.86157 1.90907 1.90663 2.11512 2.03628 2.13178 2.12373 2.02901 2.13044 1.97740 2.08732 2.21838 2.05165 2.11473 2.11681 1.91810 1.91850 1.95166 1.87013 1.90157 1.90194 1.95406 1.91608 1.91570 1.90401 1.90396 1.86795 3.13831 -0.14236 -0.01806 3.12174 3.05970 -0.09456 0.04991 -3.10436 0.00235 -3.14125 3.12959 0.00182 0.00467 -3.13831 -3.13231 -0.00532 3.14136 -0.00463 -0.00517 3.13202 -1.29451 1.84887 1.85200 -1.28781 0.00917 -3.14134 -3.13730 -0.00463 -0.00143 3.13771 -3.13862 0.00052 1.14091 -3.03842 -0.93443 -2.00519 0.09867 2.20265 2.11578 -2.10917 0.00265 -1.02748 1.03075 -3.14061 -0.00640 3.13432 -3.13900 0.00171 0.00418 -3.13941 -3.13495 0.00465 -0.00026 -3.13985 -3.14097 0.00263 -0.00268 3.13992 3.14103 0.00044 -1.03136 1.02280 3.13768 2.10820 -2.12082 -0.00594 -0.00102 3.13956 -3.14115 -0.00056 -3.13982 -1.02238 1.02625 0.00038 2.11782 -2.11673 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 -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 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00005 0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00015 0.00001 -0.00013 0.00000 0.00005 -0.00009 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00006 -0.00007 0.00000 0.00008 -0.00005 0.00014 -0.00017 -0.00001 -0.00048 0.00067 -0.00004 -0.00002 0.00062 0.00077 -0.00047 -0.00032 -0.00001 0.00016 0.00015 -0.00002 0.00000 0.00027 -0.00015 0.00002 0.00010 -0.00019 0.00004 -0.00024 -0.00046 -0.00048 -0.00041 -0.00043 -0.00007 -0.00006 -0.00012 -0.00011 0.00001 0.00006 0.00029 0.00034 -0.00334 -0.00322 -0.00341 -0.00363 -0.00351 -0.00370 0.00021 0.00023 0.00020 0.00023 0.00025 0.00022 0.00004 0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00009 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00005 -0.00015 -0.00013 0.00165 0.00165 0.00155 0.00182 0.00182 0.00172 -0.00003 -0.00004 -0.00031 -0.00033 0.00336 0.00360 0.00360 0.00363 0.00387 0.00387 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00005 0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00015 0.00001 -0.00013 0.00000 0.00005 -0.00009 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00006 -0.00007 0.00000 0.00008 -0.00005 0.00014 -0.00017 -0.00001 -0.00048 0.00067 -0.00004 -0.00002 0.00062 0.00077 -0.00047 -0.00032 -0.00001 0.00016 0.00015 -0.00002 0.00000 0.00027 -0.00015 0.00002 0.00010 -0.00019 0.00004 -0.00024 -0.00046 -0.00048 -0.00041 -0.00043 -0.00007 -0.00006 -0.00012 -0.00011 0.00001 0.00006 0.00029 0.00034 -0.00334 -0.00322 -0.00341 -0.00363 -0.00351 -0.00370 0.00021 0.00023 0.00020 0.00023 0.00025 0.00022 0.00004 0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00009 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00005 -0.00015 -0.00013 0.00165 0.00165 0.00155 0.00182 0.00182 0.00172 -0.00003 -0.00004 -0.00031 -0.00033 0.00336 0.00360 0.00360 0.00363 0.00387 0.00387 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 2.06703 2.06226 2.06684 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 1.94104 1.93868 1.94096 1.88809 1.86427 1.88798 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 -0.14168 -0.01811 3.12172 3.06033 -0.09379 0.04945 -3.10467 0.00234 -3.14109 3.12973 0.00180 0.00467 -3.13804 -3.13246 -0.00530 3.14146 -0.00482 -0.00513 3.13178 -1.29497 1.84839 1.85159 -1.28824 0.00910 -3.14140 -3.13742 -0.00474 -0.00142 3.13777 -3.13833 0.00086 1.13757 -3.04164 -0.93784 -2.00882 0.09516 2.19895 2.11600 -2.10894 0.00285 -1.02725 1.03100 -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 2.11002 -2.11901 -0.00423 -0.00105 3.13952 -3.14146 -0.00089 -3.13646 -1.01878 1.02986 0.00401 2.12169 -2.11286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.006523 0.001431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.624182e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.8045599317 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 -0.0317706277 0.000000 1.356213 0.000000 3.553169 2.274509 0.000000 2.772828 2.343750 2.398957 0.000000 2.461479 2.767534 4.765134 4.997790 0.000000 3.245224 3.238171 4.913418 5.438662 1.409291 0.000000 1.284159 2.264864 4.532929 4.053659 1.497419 2.525439 0.000000 3.432871 3.644848 5.422935 5.872887 1.398902 2.431687 2.501249 0.000000 4.538450 4.339422 5.674039 6.602096 2.411096 1.398404 3.793395 2.772396 0.000000 3.321169 3.330183 4.860481 5.107344 2.538872 1.509701 2.945558 3.820486 2.529443 0.000000 4.681683 4.656257 6.121530 6.964292 2.428050 2.817689 3.790002 1.392648 2.412029 4.327364 0.000000 5.129537 4.943195 6.232183 7.282095 2.794802 2.435082 4.292002 2.405248 1.393447 3.818284 1.392650 0.000000 2.391055 3.643227 5.907325 4.995900 2.567971 3.552384 1.502734 3.265534 4.748245 3.855089 4.550290 5.161731 0.000000 4.668651 3.495753 1.333942 2.747081 6.086967 6.207182 5.754348 6.737732 6.948312 6.023454 7.424880 7.519296 7.057459 0.000000 4.108040 3.539672 2.736033 1.337906 6.271035 6.630798 5.387037 7.104004 7.723623 6.225834 8.131778 8.408027 6.318446 2.389158 0.000000 2.399968 1.377625 1.345237 1.334142 4.140869 4.489425 3.546352 4.952019 5.517203 4.349592 5.901473 6.145244 4.790885 2.277489 2.266496 0.000000 4.937115 4.032803 2.380033 2.387614 6.785301 7.009215 6.160213 7.528217 7.922882 6.668266 8.383184 8.561393 7.281299 1.397850 1.396020 2.656753 0.000000 5.964506 4.688652 2.417050 4.250086 7.028512 7.008713 6.938478 7.550055 7.509385 6.904108 8.015261 7.993949 8.323612 1.503921 3.793716 3.646356 2.540208 0.000000 5.012227 4.758273 4.238683 2.414623 7.364631 7.789903 6.280949 8.232908 8.975930 7.275895 9.360391 9.694674 6.948587 3.793142 1.503568 3.631709 2.537368 5.076624 0.000000 3.530447 3.904306 5.695091 5.918075 2.147845 3.409842 2.686714 1.084913 3.857286 4.684947 2.150763 3.390163 3.187220 6.954811 7.137802 5.130167 7.639857 7.832514 8.175104 0.000000 5.317986 5.024474 6.128490 7.171293 3.394400 2.146113 4.667600 3.857507 1.085134 2.720800 3.392426 2.147106 5.603430 7.328137 8.218948 6.084569 8.334756 7.775154 9.480884 4.942405 0.000000 2.911613 2.647543 3.929553 4.186865 2.894773 2.161082 2.985749 4.204264 3.222877 1.093842 4.835635 4.437341 4.096359 5.020811 5.225640 3.441199 5.624266 5.945155 6.309322 4.965838 3.430000 0.000000 4.390646 4.264810 5.493687 5.956549 3.440956 2.157575 4.021734 4.587361 2.627274 1.091295 4.824716 4.018283 4.866320 6.584689 6.976663 5.164310 7.297047 7.308324 8.044351 5.543056 2.361748 1.769822 0.000000 3.314184 3.718081 5.488749 5.265162 2.818210 2.161125 2.832330 4.147994 3.286775 1.093701 4.831923 4.483214 3.337493 6.616686 6.435735 4.746875 7.076925 7.641502 7.306080 4.883602 3.536535 1.756339 1.769699 0.000000 5.522189 5.494008 6.840370 7.743226 3.408406 3.901645 4.652105 2.151482 3.397658 5.411326 1.083964 2.155203 5.293427 8.105222 8.877940 6.682720 9.087493 8.616501 10.106177 2.478246 4.291057 5.899406 5.889082 5.895783 0.000000 6.194121 5.927196 7.019357 8.251548 3.879008 3.411835 5.376240 3.391175 2.149752 4.678626 2.152829 1.084240 6.215985 8.262149 9.329080 7.066915 9.382517 8.583999 10.657028 4.290759 2.468133 5.312953 4.685689 5.382536 2.487712 0.000000 3.121250 4.287817 6.543818 5.693452 2.842282 3.468052 2.147944 3.661272 4.606158 3.587013 4.763694 5.156178 1.095902 7.711620 7.009266 5.465105 7.962210 8.948692 7.623330 3.807153 5.335486 4.050116 4.469510 2.856416 5.568650 6.162112 0.000000 3.120520 4.278356 6.503697 5.725853 2.845821 4.019219 2.149587 3.052345 5.016826 4.634210 4.300225 5.140864 1.095562 7.678838 7.035654 5.457166 7.958314 8.893198 7.680108 2.696612 5.963434 4.961065 5.611922 4.212464 4.857508 6.146331 1.757747 0.000000 2.485511 3.840822 6.000242 4.664246 3.486730 4.431457 2.140854 4.220202 5.708750 4.496217 5.555470 6.184822 1.090294 7.020834 5.925279 4.756059 7.033454 8.388330 6.342758 4.019353 6.525991 4.544033 5.524180 3.893443 6.275109 7.252011 1.784037 1.782219 0.000000 5.999891 5.114962 3.359931 3.367063 7.865147 8.061471 7.233621 8.592106 8.944620 7.676255 9.422298 9.583231 8.324575 2.165907 2.165495 3.739035 1.082285 2.779837 2.778289 8.687448 9.314109 6.614070 8.254092 8.084049 10.104164 10.374017 9.004973 9.002073 8.027150 0.000000 2.073608 1.015978 2.370297 3.230513 2.408589 2.732434 2.505803 3.125304 3.604426 3.134829 3.918941 4.117205 4.000601 3.701431 4.300240 2.034244 4.533139 4.633140 5.625725 3.556506 4.299920 2.593796 3.965777 3.766311 4.753733 5.046484 4.566800 4.504945 4.431285 5.593552 0.000000 6.147215 4.857432 2.709875 4.722204 7.001532 7.083475 7.030603 7.322719 7.469176 7.208596 7.697244 7.765776 8.437468 2.139233 4.407412 3.975533 3.250600 1.093283 5.722222 7.542807 7.805799 6.337881 7.648089 7.995189 8.180408 8.298103 9.123906 8.885815 8.572824 3.535228 4.659061 0.000000 6.165653 4.848351 2.706899 4.721345 6.971451 6.735841 7.038779 7.556343 7.118512 6.549851 7.896259 7.687077 8.470431 2.139501 4.410135 3.973468 3.254876 1.093259 5.726507 7.982633 7.242601 5.618561 6.802469 7.365456 8.548423 8.203705 8.983928 9.086938 8.626312 3.541909 4.662238 1.759373 0.000000 6.819275 5.601798 3.339713 4.789792 8.051112 8.042974 7.865603 8.595389 8.577289 7.854945 9.094422 9.083790 9.203128 2.161612 4.045207 4.437084 2.658721 1.091203 5.101763 8.837058 8.818611 6.856277 8.244457 8.546927 9.685801 9.670963 9.843008 9.795815 9.181060 2.447491 5.646233 1.777895 1.778106 0.000000 6.036372 5.659370 4.780833 3.340731 8.336764 8.710157 7.314488 9.180216 9.844414 8.174831 10.259114 10.561286 8.028958 4.046756 2.163068 4.426978 2.658284 5.104016 1.091308 9.130967 10.304889 7.166161 8.883762 8.262128 10.986457 11.489423 8.702422 8.750866 7.433062 2.448025 6.458473 5.794883 5.800776 4.894721 0.000000 5.020067 4.930052 4.708867 2.699861 7.384313 7.715624 6.236232 8.385140 8.960662 7.024698 9.539309 9.795748 6.783431 4.407142 2.137428 3.955727 3.249716 5.723752 1.093239 8.393598 9.408184 6.084454 7.752581 6.934794 10.356881 10.778715 7.334391 7.611915 6.122600 3.537837 5.848823 6.461040 6.221048 5.794805 1.779491 0.000000 4.991956 4.933794 4.707782 2.701031 7.405555 8.013615 6.220595 8.167873 9.234024 7.635940 9.367508 9.849734 6.736054 4.406817 2.137145 3.954639 3.249116 5.723490 1.093232 7.969453 9.840682 6.748345 8.497516 7.593771 10.047537 10.842684 7.498748 7.364294 6.041841 3.537358 5.840481 6.215922 6.463713 5.796288 1.779453 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:.317,1.4797,-.2066;-.2326,.2405,-.166;-1.9319,-1.2711,-.1927;-2.4194,1.0716,-.022;2.5299,.4017,-.2057;2.7411,-.317,.988;1.5974,1.573,-.2358;3.199,.0262,-1.3754;3.6218,-1.403,.9623;2.0386,.0791,2.2642;4.0691,-1.0612,-1.3831;4.2796,-1.7776,-.2076;2.2025,2.9467,-.3072;-3.2359,-1.5484,-.1468;-3.7254,.7842,.0191;-1.5935,.0292,-.1285;-4.1889,-.5313,-.0405;-3.6202,-3.0007,-.2178;-4.6609,1.9556,.1346;3.0268,.5889,-2.2869;3.7953,-1.9619,1.8761;.9569,-.0604,2.18;2.3938,-.5144,3.1082;2.2043,1.1351,2.4958;4.576,-1.3455,-2.2981;4.9556,-2.6253,-.1989;2.8613,3.1213,.551;2.8219,3.0503,-1.2049;1.4188,3.7047,-.3218;-5.2469,-.7566,-.0049;.3374,-.5924,-.2818;-3.2478,-3.4391,-1.1475;-3.1561,-3.5495,.606;-4.7018,-3.1369,-.17;-5.7058,1.6421,.1641;-4.4323,2.5237,1.0403;-4.514,2.6309,-.7124; 0.6731002 0.2012446 0.1736467 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= 5.97D-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 -801.682927394497 -801.682927394 1 7.981333082936e+02 -4.562460556856e+03 1.612871531864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.97% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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 8.27D+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= 6.34D+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. 102 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 3.05D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 1.15D-14 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 690 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. 284.047 -6.556 215.942 -11.564 -0.757 161.243 376.836 -12.821 330.910 -20.073 -4.771 263.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76490.800S Mon Feb 6 15:31:38 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 -10.16911 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63708 -0.63326 -0.61452 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44788 -0.43196 -0.42879 -0.42347 -0.42122 -0.42007 -0.41086 -0.40835 -0.40455 -0.39891 -0.39326 -0.39250 -0.37736 -0.36987 -0.36514 -0.35732 -0.35344 -0.31144 -0.29580 -0.28717 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03679 -0.03207 -0.02208 -0.01570 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03011 0.03628 0.03897 0.04044 0.04471 0.04619 0.05406 0.05881 0.06304 0.06496 0.06643 0.07106 0.07389 0.07741 0.08106 0.08449 0.09282 0.09600 0.10108 0.10318 0.10618 0.10842 0.11289 0.11669 0.11798 0.12529 0.12801 0.13264 0.13703 0.13995 0.14292 0.14740 0.15024 0.15235 0.15612 0.15865 0.16300 0.16887 0.17099 0.17331 0.17953 0.18122 0.18295 0.18363 0.18739 0.19023 0.19225 0.19768 0.19791 0.20076 0.20373 0.20948 0.21417 0.21629 0.21772 0.22277 0.22335 0.22834 0.23113 0.23282 0.23722 0.23804 0.24271 0.24631 0.25193 0.25552 0.26028 0.26060 0.26411 0.26816 0.27049 0.27164 0.27559 0.27865 0.28293 0.28578 0.28853 0.29757 0.29821 0.29997 0.30770 0.31351 0.32092 0.32349 0.32444 0.32886 0.33249 0.33964 0.34210 0.34941 0.35849 0.35979 0.36811 0.37111 0.37833 0.39119 0.39337 0.39866 0.40837 0.41296 0.41769 0.42677 0.42916 0.43976 0.44368 0.44717 0.45773 0.46663 0.47673 0.47903 0.48464 0.49011 0.49720 0.50397 0.51648 0.51847 0.53453 0.54518 0.54880 0.55512 0.56246 0.56546 0.57389 0.57965 0.58547 0.59206 0.59547 0.59819 0.60293 0.60704 0.61214 0.61490 0.62528 0.63014 0.63522 0.63866 0.65228 0.65583 0.65868 0.66716 0.67321 0.67540 0.68182 0.69033 0.69810 0.70214 0.70548 0.71143 0.71667 0.71990 0.73033 0.73079 0.73868 0.74400 0.74678 0.75189 0.75807 0.76781 0.78138 0.78552 0.79691 0.81048 0.82049 0.82992 0.83226 0.83960 0.84261 0.84639 0.85899 0.86614 0.88278 0.89455 0.90123 0.90703 0.91968 0.92349 0.94135 0.94493 0.94596 0.95906 0.96595 0.97278 0.97734 0.98524 0.98994 0.99812 1.00086 1.01374 1.01624 1.01967 1.03035 1.03644 1.04441 1.05007 1.06026 1.07698 1.08414 1.10098 1.10956 1.11329 1.12622 1.15498 1.16043 1.19415 1.21535 1.22870 1.24281 1.24607 1.25598 1.27854 1.31353 1.31837 1.34044 1.34863 1.36315 1.37248 1.37666 1.37935 1.40838 1.41434 1.42784 1.43776 1.45230 1.45592 1.45799 1.47680 1.48189 1.49442 1.49752 1.50306 1.50841 1.51684 1.52196 1.54477 1.55111 1.55619 1.55907 1.56250 1.56635 1.56936 1.58066 1.58495 1.59364 1.60577 1.61396 1.61702 1.62518 1.62602 1.64496 1.65061 1.66589 1.67320 1.68626 1.69304 1.69868 1.71225 1.72793 1.74301 1.75076 1.75345 1.76905 1.77554 1.77901 1.79418 1.80411 1.81116 1.82179 1.82724 1.82790 1.83726 1.85110 1.85704 1.88076 1.89292 1.90181 1.92303 1.92381 1.93654 1.94452 1.95235 1.95484 1.96234 1.98033 2.00328 2.01137 2.01969 2.03687 2.04344 2.05283 2.05789 2.06664 2.08004 2.10035 2.13400 2.14360 2.16160 2.17503 2.18358 2.20343 2.20635 2.22455 2.22805 2.23536 2.24784 2.25842 2.30788 2.31218 2.34021 2.35682 2.36074 2.37446 2.39087 2.40131 2.40613 2.41322 2.42515 2.45012 2.45585 2.46096 2.46961 2.47702 2.48890 2.50913 2.51368 2.52392 2.53173 2.53540 2.53621 2.54854 2.55753 2.57047 2.57640 2.58684 2.60646 2.61258 2.63190 2.63744 2.64113 2.65689 2.67197 2.67751 2.68373 2.69569 2.70096 2.71008 2.71231 2.72855 2.73256 2.74411 2.75210 2.76289 2.77166 2.78255 2.80094 2.80266 2.81898 2.82559 2.83620 2.86097 2.87244 2.88166 2.90214 2.92047 2.92593 2.93653 2.94994 2.95084 2.96187 2.96895 2.98912 3.00771 3.01953 3.02489 3.03163 3.04788 3.08683 3.11307 3.13728 3.17721 3.20124 3.20782 3.25222 3.27560 3.29716 3.35292 3.37556 3.39066 3.41666 3.45112 3.49857 3.54075 3.54491 3.57675 3.63189 3.68576 3.70299 3.77183 3.78807 3.79267 3.79642 3.80144 3.82287 3.83488 3.86406 3.86947 3.90280 3.91248 3.95009 3.97290 3.98469 4.02923 4.03772 4.04579 4.11268 4.16906 4.22446 4.24657 4.27443 4.34150 4.37463 4.44443 4.54995 4.60533 4.82203 4.84721 5.11472 5.32661 5.53177 23.61021 23.76564 23.90315 23.90669 23.91672 23.92050 23.96267 23.97202 23.98754 24.00392 24.02835 24.08285 24.09430 24.10612 24.18379 35.57835 35.61242 35.70510 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 0.127374 -0.238242 0.024459 -0.104129 0.645994 -0.100447 -0.341531 -0.101383 -0.306518 -0.644307 -0.196379 -0.037108 -0.496815 0.384457 0.526591 -0.462143 -0.613233 -0.431152 -0.434002 0.124594 0.118801 0.172307 0.139920 0.160777 0.128513 0.127434 0.152195 0.153454 0.165850 0.115820 0.322877 0.159962 0.158673 0.138599 0.135618 0.161414 0.161706 -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 0.127374 0.084636 0.024459 -0.104129 0.645994 -0.100447 -0.341531 0.023211 -0.187717 -0.171303 -0.067867 0.090326 -0.025316 0.384457 0.526591 -0.462143 -0.497413 0.026081 0.024736 -0.00000 1.58439695e-01 -5.25474278e-01 1.05135362e-01 2.84047006e+02 -6.55645050e+00 2.15942019e+02 -1.15637200e+01 -7.57149314e-01 1.61242577e+02 0.0003 0.0006 0.0007 2.6848 3.3258 5.0890 24.5021 30.1690 43.8269 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 24.4979 30.1665 43.8266 59.6172 64.3932 74.5985 105.1178 113.9180 155.9664 168.5875 170.4768 181.0134 210.9971 217.7098 235.5323 262.6913 304.4515 341.5730 349.8268 398.2252 418.5784 474.2751 489.5581 536.6719 549.0652 563.8486 565.3877 576.1284 582.1766 626.2064 639.8997 653.6947 714.9898 747.0620 763.6576 779.0097 806.7671 824.3687 832.4894 883.7707 958.2266 961.8507 977.1169 1001.4884 1008.6042 1014.2152 1025.5162 1042.8192 1047.2619 1053.1000 1059.6389 1064.1514 1066.3790 1076.7726 1101.4847 1156.1714 1178.4047 1194.4750 1204.4819 1223.0351 1267.0918 1295.8845 1305.8238 1322.2349 1363.7777 1372.8153 1403.9796 1407.6812 1414.0211 1424.1183 1467.1887 1474.7399 1475.1597 1476.0153 1477.0235 1478.6244 1488.1413 1489.2423 1496.3922 1498.0664 1516.6975 1558.0039 1599.4928 1608.4600 1615.9659 1640.0854 1678.5985 3010.4635 3027.3831 3033.0586 3033.3147 3055.1007 3079.0502 3091.7037 3092.4515 3105.8270 3114.2389 3114.6804 3121.4456 3155.2656 3161.4184 3173.3887 3187.4224 3191.2803 3512.1120 4.0399 3.7461 4.7756 1.0878 3.1954 1.0788 3.9166 1.1538 3.7273 3.0453 2.9301 1.0955 4.9842 4.8429 3.0001 2.9915 2.9753 3.6875 4.4749 3.3279 4.0466 3.0255 4.0274 4.5056 4.1451 4.6930 3.4317 1.3257 3.1817 4.4531 4.3284 3.4275 4.9388 1.8226 3.7062 2.0885 7.0831 4.6450 1.2314 1.3150 3.2247 1.4021 2.9474 1.3095 4.1478 1.5717 1.6972 1.6112 1.5542 1.6584 1.5969 1.9892 1.8950 2.6724 3.2788 1.6856 3.3410 1.1247 1.4804 2.6495 7.6227 4.1161 1.8096 3.7222 3.5307 2.1105 1.2893 1.2414 1.4416 1.2312 1.7033 1.0812 1.0440 1.0797 1.0439 1.6534 1.1074 1.1130 1.5928 1.5577 2.0494 2.5557 6.9372 5.6416 5.2400 5.5370 8.6659 1.0377 1.0364 1.0355 1.0354 1.0991 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 0.0255 0.0088 0.0534 0.0510 0.0502 0.0211 0.1307 0.1352 0.0981 0.1216 0.1625 0.2535 0.3227 0.3109 0.4177 0.4010 0.5687 0.7646 0.7363 0.8791 0.6463 0.2593 0.6354 1.0288 1.0442 0.8629 1.4875 0.5993 1.2734 0.7468 2.7163 1.8599 0.5028 0.6051 1.7445 0.7643 1.6580 0.7738 2.4861 0.9525 1.0517 1.0323 1.0043 1.0836 1.0565 1.3272 1.2696 1.8256 2.3438 1.3276 2.7335 0.9455 1.2654 2.3350 7.2107 4.0725 1.8180 3.8341 3.8690 2.3434 1.4974 1.4494 1.6982 1.4712 2.1603 1.3855 1.3385 1.3859 1.3418 2.1298 1.4449 1.4544 2.1014 2.0597 2.7776 3.6551 10.4568 8.5996 8.0621 8.7752 14.3865 5.5412 5.5966 5.6126 5.6129 6.0445 6.1443 6.1957 6.1980 6.2624 6.3041 6.3042 6.3152 6.3724 6.4111 6.4824 6.5705 6.5539 7.8172 0.1656 0.3464 0.7198 0.0500 2.6211 0.8072 1.1736 0.0575 1.9359 1.0092 0.1935 0.1792 0.2613 0.3560 9.1372 2.1195 0.3566 0.8845 2.8625 3.1760 2.3988 6.4948 3.8449 3.3209 10.8582 1.8624 0.7918 42.7024 6.2370 6.0637 3.0364 2.6603 0.7350 30.1329 7.5266 37.9712 6.8098 1.6066 15.9972 0.1912 9.7845 0.8345 3.1313 0.0068 17.7634 1.2971 4.2687 2.0676 0.2268 7.8987 0.0151 8.7693 3.4964 7.9921 62.6163 31.9922 129.6160 0.6415 13.8711 2.8743 8.0919 56.4314 5.5925 10.2424 113.7625 119.5104 29.3269 9.8712 2.9943 2.3455 5.4466 17.3153 4.7188 11.0092 10.8854 25.0256 51.9668 83.6911 88.5053 68.4573 6.4585 514.3179 727.5882 2.0477 233.7631 3.4706 13.6323 34.9170 18.2239 18.9492 10.4199 15.4242 7.4188 7.3680 9.3519 17.2348 13.3664 24.5351 12.3259 5.8606 1.6315 20.2894 20.0924 7.6374 41.7236 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 0.03 -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 -0.12 -0.00 -0.09 -0.15 0.09 -0.00 -0.18 0.06 -0.07 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 0.17 0.29 0.13 0.18 0.19 0.07 0.30 0.18 0.02 -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 0.07 -0.15 0.02 0.13 -0.00 0.00 -0.03 -0.03 -0.02 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 -0.14 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 0.01 0.02 0.00 0.01 -0.00 0.00 0.03 0.00 0.01 -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 -0.04 -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 -0.10 -0.08 -0.03 0.14 0.10 0.04 0.06 0.20 -0.02 -0.02 -0.02 0.00 0.20 0.03 0.07 -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 -0.12 0.03 0.04 0.25 0.19 0.11 -0.04 -0.11 -0.06 -0.04 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 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 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 -0.04 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 -0.03 0.04 -0.00 -0.14 -0.04 -0.03 -0.17 0.09 -0.02 -0.02 -0.02 0.00 0.10 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 -0.00 0.27 -0.01 -0.10 -0.04 -0.01 0.20 0.03 0.10 -0.03 0.04 -0.00 -0.22 -0.11 -0.06 -0.20 0.19 -0.01 -0.17 0.14 -0.01 -0.25 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 0.06 -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 0.00 -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 0.02 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 -0.04 -0.01 -0.02 0.56 -0.12 -0.33 -0.35 -0.09 0.54 -0.13 0.27 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 -0.00 -0.11 0.12 -0.16 0.06 -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 0.02 0.01 -0.04 0.07 -0.10 -0.13 -0.09 0.08 0.03 -0.12 0.28 -0.23 -0.25 0.08 -0.13 0.03 0.10 -0.15 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 0.01 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 -0.05 -0.11 -0.03 -0.03 0.27 0.10 0.02 -0.16 -0.13 -0.04 0.15 -0.04 0.16 0.35 0.36 0.05 0.02 0.21 -0.25 0.21 0.05 0.06 -0.13 -0.17 -0.01 -0.11 0.01 0.14 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 -0.07 0.07 -0.10 -0.16 -0.09 -0.04 -0.01 -0.04 0.04 -0.04 -0.03 -0.01 0.05 0.06 0.03 0.08 -0.05 -0.04 -0.07 0.03 -0.04 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 0.26 -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 0.02 -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 -0.02 -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 0.02 -0.00 0.01 0.05 -0.00 -0.00 0.04 -0.04 0.04 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 0.01 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 -0.09 0.16 -0.15 -0.18 0.04 -0.08 0.00 0.05 -0.09 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 0.03 -0.04 0.03 0.05 0.01 0.02 -0.00 -0.00 0.01 -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 -0.06 -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 0.04 0.07 0.23 0.19 0.23 0.09 0.06 0.14 -0.12 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 0.07 0.01 0.19 0.20 0.09 0.04 0.11 0.03 -0.08 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 0.00 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 -0.05 0.01 -0.18 -0.17 -0.02 -0.01 -0.10 0.01 0.04 -0.13 -0.07 -0.06 -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 0.25 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 -0.01 -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 -0.16 0.16 0.23 -0.22 -0.08 0.10 -0.15 0.16 0.08 -0.09 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 -0.01 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 -0.01 -0.03 -0.01 0.01 -0.05 0.00 -0.02 0.08 -0.09 0.01 -0.02 0.01 0.04 -0.02 0.01 -0.02 0.03 -0.10 -0.01 -0.02 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 -0.02 0.10 -0.12 -0.08 0.15 -0.01 0.00 0.09 -0.19 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 0.03 -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 0.08 -0.16 0.24 0.25 -0.31 -0.11 0.07 -0.17 0.33 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 0.00 -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 -0.01 0.09 -0.13 -0.10 0.13 0.03 0.02 0.07 -0.20 -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 0.00 0.11 -0.01 -0.01 0.10 -0.01 -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 0.03 -0.14 -0.33 -0.16 -0.12 -0.04 -0.20 -0.03 0.19 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 0.00 0.20 0.00 -0.04 0.09 -0.06 0.00 0.21 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 0.19 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 -0.01 0.06 0.15 -0.00 -0.09 -0.09 0.05 0.06 -0.16 0.07 0.19 -0.13 0.07 0.16 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 -0.01 -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 -0.01 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 0.06 -0.05 -0.02 0.12 -0.07 -0.14 0.08 -0.06 -0.06 -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 -0.13 -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 -0.02 0.03 0.04 0.00 0.03 0.03 0.03 -0.03 0.01 0.04 -0.03 0.03 -0.02 0.05 -0.04 0.03 -0.01 -0.00 -0.07 -0.05 0.04 0.08 0.03 -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 -0.24 -0.01 -0.19 0.25 0.02 0.02 -0.05 0.04 -0.01 -0.05 -0.10 -0.06 0.05 0.09 -0.06 0.06 0.10 -0.04 0.05 0.05 -0.04 -0.07 -0.11 0.09 0.01 0.03 0.03 -0.03 0.00 0.04 0.01 0.01 0.07 0.08 0.01 0.15 0.04 -0.00 0.01 0.02 0.08 -0.05 -0.25 -0.02 -0.06 -0.26 -0.01 -0.03 -0.20 -0.01 -0.15 0.12 0.02 -0.29 0.27 0.04 -0.30 0.28 0.03 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.15 0.01 -0.02 0.14 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.29 -0.01 0.01 -0.28 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.02 0.03 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.03 -0.00 0.19 0.13 0.40 -0.12 -0.11 -0.33 -0.16 -0.00 0.01 -0.23 0.01 -0.03 0.22 0.25 -0.29 0.11 -0.24 0.26 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 -0.01 -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 0.02 0.07 -0.03 0.01 0.03 -0.04 0.01 0.05 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 -0.10 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 -0.03 0.05 0.08 -0.01 0.07 0.08 -0.01 0.04 0.02 -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 -0.50 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 -0.09 -0.01 0.09 -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 0.03 -0.04 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.02 -0.17 -0.23 0.01 0.01 0.18 0.00 -0.16 -0.09 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 -0.07 -0.00 0.18 -0.03 -0.01 -0.04 0.08 0.09 -0.06 -0.07 -0.02 -0.01 0.10 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 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.02 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 0.12 0.01 -0.01 0.15 0.00 -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 0.05 -0.04 -0.09 0.10 -0.07 -0.19 0.02 -0.03 -0.04 -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 0.05 -0.10 -0.21 -0.10 -0.07 0.00 -0.16 0.01 0.17 0.31 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 0.08 -0.06 0.05 0.12 -0.04 0.03 0.07 -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 0.11 -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 0.03 -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 -0.03 0.04 0.09 -0.01 0.02 0.04 0.02 0.01 -0.01 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 -0.00 -0.01 0.01 -0.01 -0.03 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 -0.02 0.00 0.12 -0.02 -0.27 0.02 0.01 -0.08 0.13 -0.05 -0.33 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 0.03 -0.06 -0.10 -0.05 -0.04 -0.01 -0.08 0.01 0.08 -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 -0.01 0.02 0.02 0.02 0.01 0.00 0.03 -0.00 -0.03 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 0.03 -0.05 -0.10 -0.05 -0.04 0.00 -0.08 0.01 0.07 -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 0.00 0.01 -0.02 -0.02 0.02 0.03 0.01 0.00 -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 -0.06 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 0.01 0.02 0.02 0.01 -0.00 0.01 -0.00 -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 0.02 0.04 -0.10 -0.10 0.08 0.14 0.00 0.01 -0.13 0.02 -0.03 0.02 -0.00 0.01 0.03 -0.01 -0.02 -0.00 -0.02 -0.06 -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 0.27 -0.10 -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 0.05 0.17 -0.33 -0.36 0.29 0.51 0.04 0.02 -0.49 0.03 -0.11 0.13 -0.03 0.01 0.12 0.02 0.03 -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 -0.02 0.02 0.05 0.04 0.01 -0.02 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 -0.02 0.03 0.05 0.03 0.03 0.00 0.05 -0.01 -0.05 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 -0.25 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 -0.14 0.04 -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 -0.01 0.02 0.01 -0.00 0.12 -0.05 0.01 0.10 -0.03 -0.02 -0.04 0.04 0.11 0.06 0.02 -0.02 0.07 -0.01 -0.04 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 -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 -0.22 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 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.16 -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 -0.04 -0.03 -0.05 0.02 0.11 -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 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.05 -0.00 0.00 0.18 -0.12 -0.05 0.25 -0.01 -0.16 -0.17 0.18 0.47 0.30 0.09 -0.11 0.33 -0.07 -0.16 -0.03 -0.07 0.17 -0.02 0.09 -0.14 -0.03 -0.15 0.02 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 -0.01 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 0.14 -0.27 -0.35 -0.19 -0.21 -0.08 -0.38 0.08 0.39 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 -0.00 0.04 -0.00 -0.02 -0.00 0.01 0.00 0.02 0.03 0.02 0.01 0.03 0.02 -0.01 -0.01 -0.10 -0.01 -0.02 0.04 0.01 0.02 -0.01 -0.01 0.02 -0.00 0.01 -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 0.06 -0.08 -0.16 -0.08 -0.06 -0.01 -0.10 0.02 0.06 -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 0.09 -0.04 -0.15 0.12 0.23 -0.01 0.01 -0.12 -0.00 0.05 -0.09 -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 -0.03 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 0.01 0.05 -0.08 -0.10 0.07 0.16 -0.02 0.00 -0.09 -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 -0.05 0.02 -0.00 0.11 -0.10 -0.08 -0.01 0.01 0.01 0.06 0.00 -0.04 0.03 -0.01 0.01 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 -0.01 0.00 0.00 -0.00 -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 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -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 0.06 -0.05 -0.15 0.13 -0.09 -0.20 0.09 -0.03 -0.15 -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 -0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 0.00 0.02 -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 -0.02 -0.11 0.11 0.06 -0.03 -0.08 0.07 -0.02 0.15 -0.18 0.25 -0.09 -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 -0.02 -0.04 0.09 -0.02 0.02 0.01 0.01 -0.01 0.12 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 0.01 0.19 -0.14 -0.09 0.07 0.15 -0.10 0.02 -0.21 -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 0.00 0.00 0.02 -0.02 0.01 0.01 -0.01 -0.00 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 0.01 -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 -0.00 -0.00 -0.02 0.03 -0.02 -0.02 0.01 0.00 -0.02 0.02 -0.03 0.01 -0.00 -0.00 0.03 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 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.04 0.00 -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 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -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 0.03 -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 -0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 -0.00 0.02 -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 0.00 -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 -0.05 0.33 0.53 -0.31 0.24 0.26 -0.44 -0.05 0.40 -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 -0.02 0.29 -0.10 0.12 -0.14 -0.12 -0.25 0.07 -0.20 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 0.01 -0.10 0.11 -0.12 -0.04 0.01 0.04 0.00 -0.02 -0.04 0.06 -0.04 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 0.01 0.08 -0.07 -0.01 0.02 0.04 -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 0.01 -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 0.01 -0.00 0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.02 0.04 -0.07 0.03 -0.04 0.03 0.02 -0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.07 -0.03 -0.01 0.07 0.04 -0.01 -0.01 0.01 -0.11 0.03 -0.04 0.70 -0.47 0.02 0.07 0.48 -0.03 0.02 -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 -0.01 0.06 0.01 0.00 -0.08 -0.05 -0.07 0.03 -0.08 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 -0.01 0.00 0.01 0.03 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 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 0.21 0.04 -0.43 -0.22 0.06 0.04 -0.05 0.71 0.01 -0.01 0.11 -0.07 0.00 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 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.03 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 0.23 -0.11 0.14 0.21 -0.09 -0.18 -0.05 0.22 0.02 -0.07 0.41 0.02 -0.31 -0.27 0.24 -0.34 -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 -0.01 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 -0.01 0.12 -0.32 0.33 0.37 0.12 0.08 -0.11 0.37 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.04 0.03 -0.04 0.07 -0.03 0.04 -0.03 -0.02 0.05 -0.01 0.03 0.00 -0.00 -0.00 0.01 -0.28 0.12 -0.17 -0.26 0.09 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 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -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 -0.00 0.08 -0.31 0.30 0.36 0.12 0.11 -0.11 0.34 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 0.32 -0.14 0.19 0.29 -0.11 -0.24 -0.07 0.34 0.03 0.02 -0.12 -0.01 0.09 0.09 -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 -0.05 0.41 -0.06 0.21 -0.16 -0.17 -0.37 0.09 -0.13 -0.04 0.08 -0.09 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 -0.28 -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 0.18 -0.16 -0.20 -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 0.07 -0.06 -0.10 0.07 -0.06 -0.07 -0.05 0.47 -0.16 0.31 -0.11 -0.17 -0.38 0.08 -0.08 -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 0.08 -0.26 -0.02 0.13 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 -0.03 0.31 -0.08 0.26 -0.13 -0.21 -0.27 0.05 -0.06 -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 -0.01 0.03 -0.03 -0.02 0.00 -0.00 0.00 -0.01 -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 0.00 -0.25 -0.01 0.01 0.00 -0.00 0.00 -0.01 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 0.02 -0.05 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 -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 -0.03 0.12 0.04 0.13 -0.07 -0.13 -0.13 0.02 0.06 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 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 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 0.03 -0.12 -0.04 -0.09 0.07 0.09 0.13 -0.03 -0.03 -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 -0.00 -0.02 0.01 -0.01 0.01 0.01 0.03 -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 0.61 0.09 0.06 -0.16 0.26 -0.36 -0.11 -0.60 -0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -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 0.07 0.17 0.29 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 0.42 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 0.01 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 0.41 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 0.70 0.08 0.06 -0.01 -0.02 0.00 0.10 0.68 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.00 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 0.31 0.06 0.02 0.29 -0.48 0.68 -0.07 -0.32 -0.08 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 -0.02 0.06 0.17 0.30 0.04 0.21 -0.29 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 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 0.01 0.00 0.00 0.01 -0.02 0.03 -0.00 -0.01 -0.00 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 -0.02 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 -0.01 0.01 -0.02 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.00 -0.00 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 -0.01 0.00 -0.00 -0.00 -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 7.5E-4 -0.0043 0.99999 1.8E-4 -7.5E-4 -1.9E-4 1.0 asymmetric 1 0.03230 0.00966 0.00833 0.67310 0.20124 0.17365 800486.7 35.25 43.40 63.06 85.78 92.65 107.33 151.24 163.90 224.40 242.56 245.28 260.44 303.58 313.24 338.88 377.95 438.04 491.45 503.32 572.96 602.24 682.38 704.36 772.15 789.98 811.25 813.47 828.92 837.62 900.97 920.67 940.52 1028.71 1074.86 1098.73 1120.82 1160.76 1186.08 1197.77 1271.55 1378.67 1383.89 1405.85 1440.92 1451.16 1459.23 1475.49 1500.38 1506.78 1515.18 1524.58 1531.08 1534.28 1549.24 1584.79 1663.47 1695.46 1718.58 1732.98 1759.67 1823.06 1864.49 1878.79 1902.40 1962.17 1975.17 2020.01 2025.34 2034.46 2048.99 2110.96 2121.82 2122.43 2123.66 2125.11 2127.41 2141.10 2142.69 2152.97 2155.38 2182.19 2241.62 2301.31 2314.22 2325.01 2359.72 2415.13 4331.39 4355.73 4363.89 4364.26 4395.61 4430.07 4448.27 4449.35 4468.59 4480.70 4481.33 4491.06 4539.72 4548.58 4565.80 4585.99 4591.54 5053.15 0.304889 0.323810 0.324754 0.255815 -801.378038 -801.359118 -801.358173 -801.427113 203.194 70.217 145.095 0.000 0.000 0.000 0.889 2.981 42.498 0.889 2.981 33.879 201.416 64.256 68.717 1 0.593 1.985 6.231 2 0.594 1.984 5.818 3 0.595 1.980 5.078 4 0.597 1.974 4.470 5 0.597 1.971 4.318 6 0.599 1.966 4.028 7 0.605 1.945 3.357 8 0.607 1.938 3.201 9 0.620 1.896 2.598 10 0.625 1.881 2.451 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 1.836 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 0.765 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 0.572 25 0.904 1.142 0.546 26 0.920 1.109 0.516 27 0.921 1.106 0.513 28 0.933 1.083 0.493 29 0.939 1.070 0.481 0.373906e+23 22.572763 51.975707 0.414890e+08 7.617933 17.540939 0.100000e+01 0.000000 0.000000 0.159256e+09 8.202097 18.886027 0.565891e+07 6.752733 15.548742 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4027 -1.3356 0.2672 1.4204 -96.7443 -112.1721 -110.0965 1.1034 -1.2638 -0.7660 9.5933 -5.8345 -3.7589 1.1034 -1.2638 -0.7660 -78.8887 -3.2456 -0.6769 1.6252 -21.1472 -7.8195 16.6129 -0.2434 1.8962 -3.3177 -6292.4586 -1758.6361 -630.2347 -98.9440 -49.5352 21.8857 -4.4083 -10.6591 -6.1517 -1265.6932 -1177.9230 -395.6241 6.8920 7.4328 -13.4829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 5.643E-9 5.149E-6 0.3048893 0.3238098 -801.3591176 -801.3581734 -801.4271128 7.2489852,-4.4699817,-2.7790035,-0.3623572,0.5176998,0.3221593 C01 [X(C15H18N4)] -0.1143867 -0.5182456 -0.1749772 0.1360229 -0.2421256 0.0149507 -1.3267414 0.0368399 -0.1781478 -0.0885788 -0.0150615 -0.1797309 -1.9936047 0.3272773 -0.2554003 1.1375515 -0.3819027 0.1301751 -0.2085049 -0.005098 -0.2676175 -1.4889669 0.1239728 -0.15192 0.9353232 -0.7651715 0.1122178 -0.1021614 0.0006392 -0.2714712 -1.6106831 0.1206502 -0.1785135 -0.6415185 -0.4740432 -0.091924 -0.1854458 0.0071831 -0.2633562 -0.0327225 0.0655089 0.0180965 0.2013234 -0.1288917 0.0160726 0.1120834 0.0488608 -0.0152729 -0.0088061 0.0672185 -0.1902884 0.0522405 -0.000302 -0.1196636 -0.1170314 -0.0923962 0.1309512 0.2645936 0.1262414 0.0845402 0.1764882 0.538571 0.1274993 0.0648483 0.0836809 -0.0305315 -0.0753123 0.0602324 -0.0186554 -0.0494482 -0.0265511 0.0354413 -0.1219307 0.0397442 0.0135967 -0.1155164 0.0071268 0.0612236 -0.0135766 -0.0674801 0.1536302 -0.0252836 0.0762643 0.0216388 -0.0178843 -0.0409215 0.1051288 -0.0550353 0.0652326 0.0911813 0.0409698 0.0395337 0.0726323 -0.0964171 0.0503625 -0.0917548 0.0598052 -0.0794406 -0.0476068 -0.062624 -0.031395 -0.0044812 -0.0624983 0.0946338 -0.0240142 0.0764709 0.0214904 0.035857 -0.01232 0.0421418 0.0093535 -0.1456987 -0.0010467 -0.0354227 -0.0351426 -0.0655068 -0.0410532 -0.0327041 -0.0293687 0.1067036 1.0366483 0.1294496 0.1219567 -0.2189497 0.9617862 0.0018066 0.101579 0.0402376 0.0570547 0.9950016 -0.1095419 0.1133707 0.2419423 0.9621982 0.0564018 0.1193733 0.0182977 0.0589701 3.2002929 -0.4327576 0.3998956 -0.3088158 0.4463215 -0.0494356 0.3507469 -0.0410625 0.2947155 -0.4224929 -0.0926608 -0.0428313 -0.1442463 -0.9718321 -0.0402163 -0.0323906 -0.0377152 -0.1520567 0.1353375 -0.0431714 0.0060788 0.1177671 -0.2173312 0.0048076 0.0105007 -0.0106988 0.0604845 0.0761214 -0.0611427 -0.0007206 -0.2264867 -0.176036 -0.0330101 -0.0053242 -0.0143335 0.0543457 0.1149907 -0.0256536 0.006358 -0.007607 0.0494951 -0.0798101 0.0055463 -0.0674882 -0.0467049 0.0903237 -0.0195898 0.0225772 -0.0487002 0.0558091 -0.0675307 -0.0033961 -0.0778184 -0.0773837 -0.0765989 -0.0071306 0.0314796 0.0161631 0.0541933 0.0247377 0.0216379 0.0407984 0.0401348 0.0492062 -0.0377639 -0.0604043 -0.0433641 0.0178844 -0.1226806 -0.008374 -0.040828 -0.0952953 0.0506465 0.0297502 0.0153008 0.0085491 -0.0962605 0.0619447 0.0777731 0.0131533 0.034588 0.0290606 -0.0673072 0.0789091 -0.0873516 0.0665651 0.0265241 0.0955271 0.0358947 -0.0169182 0.038957 -0.1053728 0.000345 -0.1240794 -0.0204121 -0.0327642 -0.0056393 -0.0340597 0.0684028 -0.0105986 0.0405373 -0.0698253 0.1228441 0.0247327 0.0046744 -0.1152371 0.0633548 -0.0754997 -0.051062 0.0336739 0.0820043 0.0842922 0.0317242 0.0534371 0.1371415 -0.0252003 -0.0198282 0.0175317 -0.1027555 -0.0246387 -0.0474479 -0.0622291 -0.0296643 -0.0177145 -0.0342832 0.0741461 -0.1063118 0.0303362 -0.026787 0.0325379 0.0748922 0.0016208 -0.0271693 0.0003459 0.1407417 0.2212526 0.0557407 0.0312618 0.0721892 0.0432737 -0.0112086 0.0526888 0.0039844 0.2281698 0.0282693 -0.0157661 0.0719448 0.0108481 -0.0085018 0.0399009 0.0446227 0.0859739 -0.0123058 0.0497772 0.0054087 -0.0596467 0.0190728 -0.0000204 -0.0342386 -0.0302226 -0.0866731 -0.0424981 -0.1441341 0.07051 -0.0212772 -0.026979 0.0414464 -0.0035531 -0.0237556 0.0055124 0.0776158 -0.1429162 -0.0115517 -0.0251194 0.0910421 0.033472 0.0081809 -0.0205149 -0.0028112 0.076643 0.0402148 -0.0191879 -0.0435887 -0.0307189 0.0028287 0.0543946 -0.0024797 0.0933084 -0.0267335 0.0279766 -0.0031841 0.0553861 -0.0202415 0.0131562 -0.0579983 0.0137639 -0.0926177 -0.0232031 283.9079328|9.1119172|215.9254583|7.8765021|7.0835308|161.3982109 -0.000004376 0.000000890 -0.000010241 0.000007968 -0.000000238 0.000017989 0.000013769 -0.000001822 0.000002407 0.000011184 -0.000005925 0.000003268 0.000006247 0.000005604 -0.000003807 0.000001403 -0.000001385 -0.000002580 0.000009501 -0.000007295 0.000008092 -0.000002492 0.000000419 0.000001616 -0.000004529 0.000000646 -0.000003253 0.000000449 -0.000004872 0.000008568 -0.000000309 0.000000365 0.000003014 -0.000002815 -0.000002699 -0.000001539 -0.000003601 0.000000857 -0.000001432 -0.000021368 -0.000007829 0.000002029 -0.000011401 0.000012516 0.000000640 -0.000010651 0.000004855 -0.000017040 0.000011242 0.000000546 0.000001689 0.000000285 0.000006408 -0.000000650 -0.000002942 -0.000004883 -0.000003814 0.000000206 -0.000000420 0.000001246 0.000000741 -0.000001319 -0.000000061 0.000000597 0.000003747 -0.000002497 0.000002610 -0.000001525 -0.000001980 -0.000003953 0.000002264 -0.000002910 -0.000000176 0.000000523 0.000001169 -0.000000080 -0.000000739 -0.000000529 -0.000000331 0.000000201 0.000000060 -0.000000186 0.000000843 0.000001535 0.000000374 0.000001518 0.000000401 -0.000000012 0.000000062 -0.000000917 -0.000001732 -0.000000618 -0.000002049 -0.000000792 -0.000001832 0.000000322 0.000000553 -0.000002686 -0.000001287 0.000001126 -0.000000713 0.000000053 0.000002009 0.000000739 -0.000000567 -0.000000397 0.000002558 0.000000476 0.000001878 0.000001239 0.000002578 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:-.4305,1.4639,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; 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=readoutput=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:-.4305,1.464,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF12 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 1349.8045599317 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 -0.0317706277 0.000000 1.356213 0.000000 3.553169 2.274509 0.000000 2.772828 2.343750 2.398957 0.000000 2.461479 2.767534 4.765134 4.997790 0.000000 3.245224 3.238171 4.913418 5.438662 1.409291 0.000000 1.284159 2.264864 4.532929 4.053659 1.497419 2.525439 0.000000 3.432871 3.644848 5.422935 5.872887 1.398902 2.431687 2.501249 0.000000 4.538450 4.339422 5.674039 6.602096 2.411096 1.398404 3.793395 2.772396 0.000000 3.321169 3.330183 4.860481 5.107344 2.538872 1.509701 2.945558 3.820486 2.529443 0.000000 4.681683 4.656257 6.121530 6.964292 2.428050 2.817689 3.790002 1.392648 2.412029 4.327364 0.000000 5.129537 4.943195 6.232183 7.282095 2.794802 2.435082 4.292002 2.405248 1.393447 3.818284 1.392650 0.000000 2.391055 3.643227 5.907325 4.995900 2.567971 3.552384 1.502734 3.265534 4.748245 3.855089 4.550290 5.161731 0.000000 4.668651 3.495753 1.333942 2.747081 6.086967 6.207182 5.754348 6.737732 6.948312 6.023454 7.424880 7.519296 7.057459 0.000000 4.108040 3.539672 2.736033 1.337906 6.271035 6.630798 5.387037 7.104004 7.723623 6.225834 8.131778 8.408027 6.318446 2.389158 0.000000 2.399968 1.377625 1.345237 1.334142 4.140869 4.489425 3.546352 4.952019 5.517203 4.349592 5.901473 6.145244 4.790885 2.277489 2.266496 0.000000 4.937115 4.032803 2.380033 2.387614 6.785301 7.009215 6.160213 7.528217 7.922882 6.668266 8.383184 8.561393 7.281299 1.397850 1.396020 2.656753 0.000000 5.964506 4.688652 2.417050 4.250086 7.028512 7.008713 6.938478 7.550055 7.509385 6.904108 8.015261 7.993949 8.323612 1.503921 3.793716 3.646356 2.540208 0.000000 5.012227 4.758273 4.238683 2.414623 7.364631 7.789903 6.280949 8.232908 8.975930 7.275895 9.360391 9.694674 6.948587 3.793142 1.503568 3.631709 2.537368 5.076624 0.000000 3.530447 3.904306 5.695091 5.918075 2.147845 3.409842 2.686714 1.084913 3.857286 4.684947 2.150763 3.390163 3.187220 6.954811 7.137802 5.130167 7.639857 7.832514 8.175104 0.000000 5.317986 5.024474 6.128490 7.171293 3.394400 2.146113 4.667600 3.857507 1.085134 2.720800 3.392426 2.147106 5.603430 7.328137 8.218948 6.084569 8.334756 7.775154 9.480884 4.942405 0.000000 2.911613 2.647543 3.929553 4.186865 2.894773 2.161082 2.985749 4.204264 3.222877 1.093842 4.835635 4.437341 4.096359 5.020811 5.225640 3.441199 5.624266 5.945155 6.309322 4.965838 3.430000 0.000000 4.390646 4.264810 5.493687 5.956549 3.440956 2.157575 4.021734 4.587361 2.627274 1.091295 4.824716 4.018283 4.866320 6.584689 6.976663 5.164310 7.297047 7.308324 8.044351 5.543056 2.361748 1.769822 0.000000 3.314184 3.718081 5.488749 5.265162 2.818210 2.161125 2.832330 4.147994 3.286775 1.093701 4.831923 4.483214 3.337493 6.616686 6.435735 4.746875 7.076925 7.641502 7.306080 4.883602 3.536535 1.756339 1.769699 0.000000 5.522189 5.494008 6.840370 7.743226 3.408406 3.901645 4.652105 2.151482 3.397658 5.411326 1.083964 2.155203 5.293427 8.105222 8.877940 6.682720 9.087493 8.616501 10.106177 2.478246 4.291057 5.899406 5.889082 5.895783 0.000000 6.194121 5.927196 7.019357 8.251548 3.879008 3.411835 5.376240 3.391175 2.149752 4.678626 2.152829 1.084240 6.215985 8.262149 9.329080 7.066915 9.382517 8.583999 10.657028 4.290759 2.468133 5.312953 4.685689 5.382536 2.487712 0.000000 3.121250 4.287817 6.543818 5.693452 2.842282 3.468052 2.147944 3.661272 4.606158 3.587013 4.763694 5.156178 1.095902 7.711620 7.009266 5.465105 7.962210 8.948692 7.623330 3.807153 5.335486 4.050116 4.469510 2.856416 5.568650 6.162112 0.000000 3.120520 4.278356 6.503697 5.725853 2.845821 4.019219 2.149587 3.052345 5.016826 4.634210 4.300225 5.140864 1.095562 7.678838 7.035654 5.457166 7.958314 8.893198 7.680108 2.696612 5.963434 4.961065 5.611922 4.212464 4.857508 6.146331 1.757747 0.000000 2.485511 3.840822 6.000242 4.664246 3.486730 4.431457 2.140854 4.220202 5.708750 4.496217 5.555470 6.184822 1.090294 7.020834 5.925279 4.756059 7.033454 8.388330 6.342758 4.019353 6.525991 4.544033 5.524180 3.893443 6.275109 7.252011 1.784037 1.782219 0.000000 5.999891 5.114962 3.359931 3.367063 7.865147 8.061471 7.233621 8.592106 8.944620 7.676255 9.422298 9.583231 8.324575 2.165907 2.165495 3.739035 1.082285 2.779837 2.778289 8.687448 9.314109 6.614070 8.254092 8.084049 10.104164 10.374017 9.004973 9.002073 8.027150 0.000000 2.073608 1.015978 2.370297 3.230513 2.408589 2.732434 2.505803 3.125304 3.604426 3.134829 3.918941 4.117205 4.000601 3.701431 4.300240 2.034244 4.533139 4.633140 5.625725 3.556506 4.299920 2.593796 3.965777 3.766311 4.753733 5.046484 4.566800 4.504945 4.431285 5.593552 0.000000 6.147215 4.857432 2.709875 4.722204 7.001532 7.083475 7.030603 7.322719 7.469176 7.208596 7.697244 7.765776 8.437468 2.139233 4.407412 3.975533 3.250600 1.093283 5.722222 7.542807 7.805799 6.337881 7.648089 7.995189 8.180408 8.298103 9.123906 8.885815 8.572824 3.535228 4.659061 0.000000 6.165653 4.848351 2.706899 4.721345 6.971451 6.735841 7.038779 7.556343 7.118512 6.549851 7.896259 7.687077 8.470431 2.139501 4.410135 3.973468 3.254876 1.093259 5.726507 7.982633 7.242601 5.618561 6.802469 7.365456 8.548423 8.203705 8.983928 9.086938 8.626312 3.541909 4.662238 1.759373 0.000000 6.819275 5.601798 3.339713 4.789792 8.051112 8.042974 7.865603 8.595389 8.577289 7.854945 9.094422 9.083790 9.203128 2.161612 4.045207 4.437084 2.658721 1.091203 5.101763 8.837058 8.818611 6.856277 8.244457 8.546927 9.685801 9.670963 9.843008 9.795815 9.181060 2.447491 5.646233 1.777895 1.778106 0.000000 6.036372 5.659370 4.780833 3.340731 8.336764 8.710157 7.314488 9.180216 9.844414 8.174831 10.259114 10.561286 8.028958 4.046756 2.163068 4.426978 2.658284 5.104016 1.091308 9.130967 10.304889 7.166161 8.883762 8.262128 10.986457 11.489423 8.702422 8.750866 7.433062 2.448025 6.458473 5.794883 5.800776 4.894721 0.000000 5.020067 4.930052 4.708867 2.699861 7.384313 7.715624 6.236232 8.385140 8.960662 7.024698 9.539309 9.795748 6.783431 4.407142 2.137428 3.955727 3.249716 5.723752 1.093239 8.393598 9.408184 6.084454 7.752581 6.934794 10.356881 10.778715 7.334391 7.611915 6.122600 3.537837 5.848823 6.461040 6.221048 5.794805 1.779491 0.000000 4.991956 4.933794 4.707782 2.701031 7.405555 8.013615 6.220595 8.167873 9.234024 7.635940 9.367508 9.849734 6.736054 4.406817 2.137145 3.954639 3.249116 5.723490 1.093232 7.969453 9.840682 6.748345 8.497516 7.593771 10.047537 10.842684 7.498748 7.364294 6.041841 3.537358 5.840481 6.215922 6.463713 5.796288 1.779453 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:.317,1.4797,-.2066;-.2326,.2405,-.166;-1.9319,-1.2711,-.1927;-2.4194,1.0716,-.022;2.5299,.4017,-.2057;2.7411,-.317,.988;1.5974,1.573,-.2358;3.199,.0262,-1.3754;3.6218,-1.403,.9623;2.0386,.0791,2.2642;4.0691,-1.0612,-1.3831;4.2796,-1.7776,-.2076;2.2025,2.9467,-.3072;-3.2359,-1.5484,-.1468;-3.7254,.7842,.0191;-1.5935,.0292,-.1285;-4.1889,-.5313,-.0405;-3.6202,-3.0007,-.2178;-4.6609,1.9556,.1346;3.0268,.5889,-2.2869;3.7953,-1.9619,1.8761;.9569,-.0604,2.18;2.3938,-.5144,3.1082;2.2043,1.1351,2.4958;4.576,-1.3455,-2.2981;4.9556,-2.6253,-.1989;2.8613,3.1213,.551;2.8219,3.0503,-1.2049;1.4188,3.7047,-.3218;-5.2469,-.7566,-.0049;.3374,-.5924,-.2818;-3.2478,-3.4391,-1.1475;-3.1561,-3.5495,.606;-4.7018,-3.1369,-.17;-5.7058,1.6421,.1641;-4.4323,2.5237,1.0403;-4.514,2.6309,-.7124; 0.6731002 0.2012446 0.1736467 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= 5.97D-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 -801.682927394495 -801.682927394537 -0.000000000042 -801.682927395 2 7.981333081100e+02 -4.562460554910e+03 1.612871530101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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. PT1056.400S Mon Feb 6 15:32:49 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 -10.16911 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63708 -0.63326 -0.61452 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44788 -0.43196 -0.42879 -0.42347 -0.42122 -0.42007 -0.41086 -0.40835 -0.40455 -0.39891 -0.39326 -0.39250 -0.37736 -0.36987 -0.36514 -0.35732 -0.35344 -0.31144 -0.29580 -0.28717 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03679 -0.03207 -0.02208 -0.01570 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03011 0.03628 0.03897 0.04044 0.04471 0.04619 0.05406 0.05881 0.06304 0.06496 0.06643 0.07106 0.07389 0.07741 0.08106 0.08449 0.09282 0.09600 0.10108 0.10318 0.10618 0.10842 0.11289 0.11669 0.11798 0.12529 0.12801 0.13264 0.13703 0.13995 0.14292 0.14740 0.15024 0.15235 0.15612 0.15865 0.16300 0.16887 0.17099 0.17331 0.17953 0.18122 0.18295 0.18363 0.18739 0.19023 0.19225 0.19768 0.19791 0.20076 0.20373 0.20948 0.21417 0.21629 0.21772 0.22277 0.22335 0.22834 0.23113 0.23282 0.23722 0.23804 0.24271 0.24631 0.25193 0.25552 0.26028 0.26060 0.26411 0.26816 0.27049 0.27164 0.27559 0.27865 0.28293 0.28578 0.28853 0.29757 0.29821 0.29997 0.30770 0.31351 0.32092 0.32349 0.32444 0.32886 0.33249 0.33964 0.34210 0.34941 0.35849 0.35979 0.36811 0.37111 0.37833 0.39119 0.39337 0.39866 0.40837 0.41296 0.41769 0.42677 0.42916 0.43976 0.44368 0.44717 0.45773 0.46663 0.47673 0.47903 0.48464 0.49011 0.49720 0.50397 0.51648 0.51847 0.53453 0.54518 0.54880 0.55512 0.56246 0.56546 0.57389 0.57965 0.58547 0.59206 0.59547 0.59819 0.60293 0.60704 0.61214 0.61490 0.62528 0.63014 0.63522 0.63866 0.65228 0.65583 0.65868 0.66716 0.67321 0.67540 0.68182 0.69033 0.69810 0.70214 0.70548 0.71143 0.71667 0.71990 0.73033 0.73079 0.73868 0.74400 0.74678 0.75189 0.75807 0.76781 0.78138 0.78552 0.79691 0.81048 0.82049 0.82992 0.83226 0.83960 0.84261 0.84639 0.85899 0.86614 0.88278 0.89455 0.90123 0.90703 0.91968 0.92349 0.94135 0.94493 0.94596 0.95906 0.96595 0.97278 0.97734 0.98524 0.98994 0.99812 1.00086 1.01374 1.01624 1.01967 1.03035 1.03644 1.04441 1.05007 1.06026 1.07698 1.08414 1.10098 1.10956 1.11329 1.12622 1.15498 1.16043 1.19415 1.21535 1.22870 1.24281 1.24607 1.25598 1.27854 1.31353 1.31837 1.34044 1.34863 1.36315 1.37248 1.37666 1.37935 1.40838 1.41434 1.42784 1.43776 1.45230 1.45592 1.45799 1.47680 1.48189 1.49442 1.49752 1.50306 1.50841 1.51684 1.52196 1.54477 1.55111 1.55619 1.55907 1.56250 1.56635 1.56936 1.58066 1.58495 1.59364 1.60577 1.61396 1.61702 1.62518 1.62602 1.64496 1.65061 1.66589 1.67320 1.68626 1.69304 1.69868 1.71225 1.72793 1.74301 1.75076 1.75345 1.76905 1.77554 1.77901 1.79418 1.80411 1.81116 1.82179 1.82724 1.82790 1.83726 1.85110 1.85704 1.88076 1.89292 1.90181 1.92303 1.92381 1.93654 1.94452 1.95235 1.95484 1.96234 1.98033 2.00328 2.01137 2.01969 2.03687 2.04344 2.05283 2.05789 2.06664 2.08004 2.10035 2.13400 2.14360 2.16160 2.17503 2.18358 2.20343 2.20635 2.22455 2.22805 2.23536 2.24784 2.25842 2.30788 2.31218 2.34021 2.35682 2.36074 2.37446 2.39087 2.40131 2.40613 2.41322 2.42515 2.45012 2.45585 2.46096 2.46961 2.47702 2.48890 2.50913 2.51368 2.52392 2.53173 2.53540 2.53621 2.54854 2.55753 2.57047 2.57640 2.58684 2.60646 2.61258 2.63190 2.63744 2.64113 2.65689 2.67197 2.67751 2.68373 2.69569 2.70096 2.71008 2.71231 2.72855 2.73256 2.74411 2.75210 2.76289 2.77166 2.78255 2.80094 2.80266 2.81898 2.82559 2.83620 2.86097 2.87244 2.88166 2.90214 2.92047 2.92593 2.93653 2.94994 2.95084 2.96187 2.96895 2.98912 3.00771 3.01953 3.02489 3.03163 3.04788 3.08683 3.11307 3.13728 3.17721 3.20124 3.20782 3.25222 3.27560 3.29716 3.35292 3.37556 3.39066 3.41666 3.45112 3.49857 3.54075 3.54491 3.57675 3.63189 3.68576 3.70299 3.77183 3.78807 3.79267 3.79642 3.80144 3.82287 3.83488 3.86406 3.86947 3.90280 3.91248 3.95009 3.97290 3.98469 4.02923 4.03772 4.04579 4.11268 4.16906 4.22446 4.24657 4.27443 4.34150 4.37463 4.44443 4.54995 4.60533 4.82203 4.84721 5.11472 5.32661 5.53177 23.61021 23.76564 23.90315 23.90669 23.91672 23.92050 23.96267 23.97202 23.98754 24.00392 24.02835 24.08285 24.09430 24.10612 24.18379 35.57835 35.61242 35.70510 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 0.127374 -0.238241 0.024459 -0.104129 0.645994 -0.100447 -0.341531 -0.101383 -0.306518 -0.644307 -0.196379 -0.037108 -0.496815 0.384457 0.526591 -0.462143 -0.613233 -0.431152 -0.434002 0.124594 0.118801 0.172307 0.139920 0.160777 0.128513 0.127434 0.152195 0.153454 0.165850 0.115820 0.322877 0.159962 0.158673 0.138599 0.135618 0.161414 0.161706 -0.00000 0.4027 -1.3356 0.2672 1.4204 -96.7443 -112.1721 -110.0965 1.1034 -1.2638 -0.7660 9.5933 -5.8345 -3.7589 1.1034 -1.2638 -0.7660 -78.8887 -3.2456 -0.6769 1.6252 -21.1472 -7.8195 16.6129 -0.2434 1.8962 -3.3177 -6292.4588 -1758.6361 -630.2347 -98.9439 -49.5352 21.8857 -4.4083 -10.6591 -6.1517 -1265.6932 -1177.9229 -395.6241 6.8920 7.4328 -13.4829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FOSFORO APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_Z CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=6.164e-09 Dipole=-0.1143865,-0.5182457,-0.1749774 Quadrupole=7.2489811,-4.4699821,-2.778999,-0.3623625,0.5177008,0.3221591 PG=C01 [X(C15H18N4)] 0 -0.4305232515 1.4639495091 0.2744338868 0 0.1805090818 0.255036493 0.2074885605 0 1.930379208 -1.1901105938 0.358801005 0 2.3197351999 1.174131793 0.4760788885 0 -2.5615301571 0.3122442761 -0.1629052177 0 -2.5556746341 -0.2951917704 -1.4345528235 0 -1.7039945086 1.5079182082 0.1150524945 0 -3.378215588 -0.1981096848 0.8517333597 0 -3.3746609327 -1.4095391988 -1.641979905 0 -1.6910730818 0.2471266207 -2.5470054181 0 -4.184014848 -1.3117268423 0.6281003292 0 -4.1803367237 -1.9185628557 -0.6253792181 0 -2.3810164134 2.845716561 0.2157862929 0 3.2388465851 -1.4145989943 0.4888725649 0 3.6300009758 0.9391938705 0.6102447567 0 1.5405071171 0.097390281 0.3604714764 0 4.1447845431 -0.3583940802 0.621887229 0 3.6805599136 -2.8521893565 0.4872165733 0 4.5122630014 2.1491866344 0.7453245954 0 -3.3725920836 0.279888509 1.8256543 0 -3.381478536 -1.883656881 -2.6180336305 0 -0.6285234732 0.1391414294 -2.3107485053 0 -1.8859437997 -0.2746749459 -3.4854478014 0 -1.8730662186 1.3138600934 -2.7055591301 0 -4.8070177226 -1.7009570881 1.4251863255 0 -4.8040089539 -2.7852274286 -0.8138005457 0 -2.9121308005 3.078430489 -0.7141398073 0 -3.1320143687 2.8399899791 1.013423014 0 -1.6474183672 3.626391894 0.4185688408 0 5.2061673945 -0.5410023711 0.7289406455 0 -0.3579201469 -0.6051798018 0.1591776836 0 3.1959473229 -3.3913209348 1.3056022458 0 3.3728695416 -3.3353620196 -0.4439581072 0 4.7626292377 -2.9441793452 0.5939272085 0 5.5642225195 1.8777415867 0.8485278933 0 4.393397002 2.7933694685 -0.1299306602 0 4.2067356268 2.7339558883 1.617020179 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:-.4305,1.464,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF12 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 1349.8045599317 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 -0.0317706277 0.000000 1.356213 0.000000 3.553169 2.274509 0.000000 2.772828 2.343750 2.398957 0.000000 2.461479 2.767534 4.765134 4.997790 0.000000 3.245224 3.238171 4.913418 5.438662 1.409291 0.000000 1.284159 2.264864 4.532929 4.053659 1.497419 2.525439 0.000000 3.432871 3.644848 5.422935 5.872887 1.398902 2.431687 2.501249 0.000000 4.538450 4.339422 5.674039 6.602096 2.411096 1.398404 3.793395 2.772396 0.000000 3.321169 3.330183 4.860481 5.107344 2.538872 1.509701 2.945558 3.820486 2.529443 0.000000 4.681683 4.656257 6.121530 6.964292 2.428050 2.817689 3.790002 1.392648 2.412029 4.327364 0.000000 5.129537 4.943195 6.232183 7.282095 2.794802 2.435082 4.292002 2.405248 1.393447 3.818284 1.392650 0.000000 2.391055 3.643227 5.907325 4.995900 2.567971 3.552384 1.502734 3.265534 4.748245 3.855089 4.550290 5.161731 0.000000 4.668651 3.495753 1.333942 2.747081 6.086967 6.207182 5.754348 6.737732 6.948312 6.023454 7.424880 7.519296 7.057459 0.000000 4.108040 3.539672 2.736033 1.337906 6.271035 6.630798 5.387037 7.104004 7.723623 6.225834 8.131778 8.408027 6.318446 2.389158 0.000000 2.399968 1.377625 1.345237 1.334142 4.140869 4.489425 3.546352 4.952019 5.517203 4.349592 5.901473 6.145244 4.790885 2.277489 2.266496 0.000000 4.937115 4.032803 2.380033 2.387614 6.785301 7.009215 6.160213 7.528217 7.922882 6.668266 8.383184 8.561393 7.281299 1.397850 1.396020 2.656753 0.000000 5.964506 4.688652 2.417050 4.250086 7.028512 7.008713 6.938478 7.550055 7.509385 6.904108 8.015261 7.993949 8.323612 1.503921 3.793716 3.646356 2.540208 0.000000 5.012227 4.758273 4.238683 2.414623 7.364631 7.789903 6.280949 8.232908 8.975930 7.275895 9.360391 9.694674 6.948587 3.793142 1.503568 3.631709 2.537368 5.076624 0.000000 3.530447 3.904306 5.695091 5.918075 2.147845 3.409842 2.686714 1.084913 3.857286 4.684947 2.150763 3.390163 3.187220 6.954811 7.137802 5.130167 7.639857 7.832514 8.175104 0.000000 5.317986 5.024474 6.128490 7.171293 3.394400 2.146113 4.667600 3.857507 1.085134 2.720800 3.392426 2.147106 5.603430 7.328137 8.218948 6.084569 8.334756 7.775154 9.480884 4.942405 0.000000 2.911613 2.647543 3.929553 4.186865 2.894773 2.161082 2.985749 4.204264 3.222877 1.093842 4.835635 4.437341 4.096359 5.020811 5.225640 3.441199 5.624266 5.945155 6.309322 4.965838 3.430000 0.000000 4.390646 4.264810 5.493687 5.956549 3.440956 2.157575 4.021734 4.587361 2.627274 1.091295 4.824716 4.018283 4.866320 6.584689 6.976663 5.164310 7.297047 7.308324 8.044351 5.543056 2.361748 1.769822 0.000000 3.314184 3.718081 5.488749 5.265162 2.818210 2.161125 2.832330 4.147994 3.286775 1.093701 4.831923 4.483214 3.337493 6.616686 6.435735 4.746875 7.076925 7.641502 7.306080 4.883602 3.536535 1.756339 1.769699 0.000000 5.522189 5.494008 6.840370 7.743226 3.408406 3.901645 4.652105 2.151482 3.397658 5.411326 1.083964 2.155203 5.293427 8.105222 8.877940 6.682720 9.087493 8.616501 10.106177 2.478246 4.291057 5.899406 5.889082 5.895783 0.000000 6.194121 5.927196 7.019357 8.251548 3.879008 3.411835 5.376240 3.391175 2.149752 4.678626 2.152829 1.084240 6.215985 8.262149 9.329080 7.066915 9.382517 8.583999 10.657028 4.290759 2.468133 5.312953 4.685689 5.382536 2.487712 0.000000 3.121250 4.287817 6.543818 5.693452 2.842282 3.468052 2.147944 3.661272 4.606158 3.587013 4.763694 5.156178 1.095902 7.711620 7.009266 5.465105 7.962210 8.948692 7.623330 3.807153 5.335486 4.050116 4.469510 2.856416 5.568650 6.162112 0.000000 3.120520 4.278356 6.503697 5.725853 2.845821 4.019219 2.149587 3.052345 5.016826 4.634210 4.300225 5.140864 1.095562 7.678838 7.035654 5.457166 7.958314 8.893198 7.680108 2.696612 5.963434 4.961065 5.611922 4.212464 4.857508 6.146331 1.757747 0.000000 2.485511 3.840822 6.000242 4.664246 3.486730 4.431457 2.140854 4.220202 5.708750 4.496217 5.555470 6.184822 1.090294 7.020834 5.925279 4.756059 7.033454 8.388330 6.342758 4.019353 6.525991 4.544033 5.524180 3.893443 6.275109 7.252011 1.784037 1.782219 0.000000 5.999891 5.114962 3.359931 3.367063 7.865147 8.061471 7.233621 8.592106 8.944620 7.676255 9.422298 9.583231 8.324575 2.165907 2.165495 3.739035 1.082285 2.779837 2.778289 8.687448 9.314109 6.614070 8.254092 8.084049 10.104164 10.374017 9.004973 9.002073 8.027150 0.000000 2.073608 1.015978 2.370297 3.230513 2.408589 2.732434 2.505803 3.125304 3.604426 3.134829 3.918941 4.117205 4.000601 3.701431 4.300240 2.034244 4.533139 4.633140 5.625725 3.556506 4.299920 2.593796 3.965777 3.766311 4.753733 5.046484 4.566800 4.504945 4.431285 5.593552 0.000000 6.147215 4.857432 2.709875 4.722204 7.001532 7.083475 7.030603 7.322719 7.469176 7.208596 7.697244 7.765776 8.437468 2.139233 4.407412 3.975533 3.250600 1.093283 5.722222 7.542807 7.805799 6.337881 7.648089 7.995189 8.180408 8.298103 9.123906 8.885815 8.572824 3.535228 4.659061 0.000000 6.165653 4.848351 2.706899 4.721345 6.971451 6.735841 7.038779 7.556343 7.118512 6.549851 7.896259 7.687077 8.470431 2.139501 4.410135 3.973468 3.254876 1.093259 5.726507 7.982633 7.242601 5.618561 6.802469 7.365456 8.548423 8.203705 8.983928 9.086938 8.626312 3.541909 4.662238 1.759373 0.000000 6.819275 5.601798 3.339713 4.789792 8.051112 8.042974 7.865603 8.595389 8.577289 7.854945 9.094422 9.083790 9.203128 2.161612 4.045207 4.437084 2.658721 1.091203 5.101763 8.837058 8.818611 6.856277 8.244457 8.546927 9.685801 9.670963 9.843008 9.795815 9.181060 2.447491 5.646233 1.777895 1.778106 0.000000 6.036372 5.659370 4.780833 3.340731 8.336764 8.710157 7.314488 9.180216 9.844414 8.174831 10.259114 10.561286 8.028958 4.046756 2.163068 4.426978 2.658284 5.104016 1.091308 9.130967 10.304889 7.166161 8.883762 8.262128 10.986457 11.489423 8.702422 8.750866 7.433062 2.448025 6.458473 5.794883 5.800776 4.894721 0.000000 5.020067 4.930052 4.708867 2.699861 7.384313 7.715624 6.236232 8.385140 8.960662 7.024698 9.539309 9.795748 6.783431 4.407142 2.137428 3.955727 3.249716 5.723752 1.093239 8.393598 9.408184 6.084454 7.752581 6.934794 10.356881 10.778715 7.334391 7.611915 6.122600 3.537837 5.848823 6.461040 6.221048 5.794805 1.779491 0.000000 4.991956 4.933794 4.707782 2.701031 7.405555 8.013615 6.220595 8.167873 9.234024 7.635940 9.367508 9.849734 6.736054 4.406817 2.137145 3.954639 3.249116 5.723490 1.093232 7.969453 9.840682 6.748345 8.497516 7.593771 10.047537 10.842684 7.498748 7.364294 6.041841 3.537358 5.840481 6.215922 6.463713 5.796288 1.779453 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:.317,1.4797,-.2066;-.2326,.2405,-.166;-1.9319,-1.2711,-.1927;-2.4194,1.0716,-.022;2.5299,.4017,-.2057;2.7411,-.317,.988;1.5974,1.573,-.2358;3.199,.0262,-1.3754;3.6218,-1.403,.9623;2.0386,.0791,2.2642;4.0691,-1.0612,-1.3831;4.2796,-1.7776,-.2076;2.2025,2.9467,-.3072;-3.2359,-1.5484,-.1468;-3.7254,.7842,.0191;-1.5935,.0292,-.1285;-4.1889,-.5313,-.0405;-3.6202,-3.0007,-.2178;-4.6609,1.9556,.1346;3.0268,.5889,-2.2869;3.7953,-1.9619,1.8761;.9569,-.0604,2.18;2.3938,-.5144,3.1082;2.2043,1.1351,2.4958;4.576,-1.3455,-2.2981;4.9556,-2.6253,-.1989;2.8613,3.1213,.551;2.8219,3.0503,-1.2049;1.4188,3.7047,-.3218;-5.2469,-.7566,-.0049;.3374,-.5924,-.2818;-3.2478,-3.4391,-1.1475;-3.1561,-3.5495,.606;-4.7018,-3.1369,-.17;-5.7058,1.6421,.1641;-4.4323,2.5237,1.0403;-4.514,2.6309,-.7124; 0.6731002 0.2012446 0.1736467 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= 5.97D-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 -801.682927394496 -801.682927394519 -0.000000000023 -801.682927395 2 7.981333081100e+02 -4.562460554910e+03 1.612871530101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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 4.1712 297.24 0.0590 0.000 68 69 0.68193 68 70 0.14207 -801.529638462 2 Singlet-A 4.3104 287.64 0.1367 0.000 68 69 -0.13125 68 70 0.67515 68 72 0.14024 3 Singlet-A 4.4466 278.83 0.0043 0.000 67 69 0.63016 67 70 0.30250 4 Singlet-A 4.5692 271.35 0.0006 0.000 68 71 0.70115 5 Singlet-A 4.9033 252.86 0.2611 0.000 67 69 0.18319 67 70 -0.36494 67 72 0.29651 68 72 0.46273 6 Singlet-A 4.9393 251.02 0.3851 0.000 67 69 -0.17620 67 70 0.33476 67 72 -0.29045 68 72 0.49020 7 Singlet-A 5.1743 239.61 0.0021 0.000 68 73 0.67398 68 74 0.14221 8 Singlet-A 5.1938 238.72 0.0108 0.000 65 69 -0.14246 65 70 0.18414 65 71 -0.33194 66 69 -0.27406 66 70 0.40430 66 71 0.22904 9 Singlet-A 5.4174 228.86 0.0003 0.000 68 73 -0.13281 68 74 0.67953 10 Singlet-A 5.4396 227.93 0.0137 0.000 64 69 0.27004 64 70 -0.18209 65 69 0.22670 65 70 -0.15164 66 69 -0.27584 66 72 -0.13427 67 69 -0.12917 67 70 0.21341 67 72 0.31094 67 77 -0.12050 PT34503.600S Mon Feb 6 16:08:49 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 -10.16911 -10.16733 -1.03242 -0.97710 -0.89305 -0.87884 -0.85495 -0.79228 -0.78293 -0.76168 -0.74420 -0.72451 -0.70425 -0.69570 -0.63708 -0.63326 -0.61452 -0.60139 -0.57087 -0.53657 -0.53169 -0.51368 -0.48761 -0.48276 -0.47383 -0.45821 -0.44788 -0.43196 -0.42879 -0.42347 -0.42122 -0.42007 -0.41086 -0.40835 -0.40455 -0.39891 -0.39326 -0.39250 -0.37736 -0.36987 -0.36514 -0.35732 -0.35344 -0.31144 -0.29580 -0.28717 -0.27821 -0.26448 -0.25703 -0.24705 -0.21483 -0.03679 -0.03207 -0.02208 -0.01570 -0.00163 0.00492 0.01362 0.01507 0.02036 0.02073 0.03011 0.03628 0.03897 0.04044 0.04471 0.04619 0.05406 0.05881 0.06304 0.06496 0.06643 0.07106 0.07389 0.07741 0.08106 0.08449 0.09282 0.09600 0.10108 0.10318 0.10618 0.10842 0.11289 0.11669 0.11798 0.12529 0.12801 0.13264 0.13703 0.13995 0.14292 0.14740 0.15024 0.15235 0.15612 0.15865 0.16300 0.16887 0.17099 0.17331 0.17953 0.18122 0.18295 0.18363 0.18739 0.19023 0.19225 0.19768 0.19791 0.20076 0.20373 0.20948 0.21417 0.21629 0.21772 0.22277 0.22335 0.22834 0.23113 0.23282 0.23722 0.23804 0.24271 0.24631 0.25193 0.25552 0.26028 0.26060 0.26411 0.26816 0.27049 0.27164 0.27559 0.27865 0.28293 0.28578 0.28853 0.29757 0.29821 0.29997 0.30770 0.31351 0.32092 0.32349 0.32444 0.32886 0.33249 0.33964 0.34210 0.34941 0.35849 0.35979 0.36811 0.37111 0.37833 0.39119 0.39337 0.39866 0.40837 0.41296 0.41769 0.42677 0.42916 0.43976 0.44368 0.44717 0.45773 0.46663 0.47673 0.47903 0.48464 0.49011 0.49720 0.50397 0.51648 0.51847 0.53453 0.54518 0.54880 0.55512 0.56246 0.56546 0.57389 0.57965 0.58547 0.59206 0.59547 0.59819 0.60293 0.60704 0.61214 0.61490 0.62528 0.63014 0.63522 0.63866 0.65228 0.65583 0.65868 0.66716 0.67321 0.67540 0.68182 0.69033 0.69810 0.70214 0.70548 0.71143 0.71667 0.71990 0.73033 0.73079 0.73868 0.74400 0.74678 0.75189 0.75807 0.76781 0.78138 0.78552 0.79691 0.81048 0.82049 0.82992 0.83226 0.83960 0.84261 0.84639 0.85899 0.86614 0.88278 0.89455 0.90123 0.90703 0.91968 0.92349 0.94135 0.94493 0.94596 0.95906 0.96595 0.97278 0.97734 0.98524 0.98994 0.99812 1.00086 1.01374 1.01624 1.01967 1.03035 1.03644 1.04441 1.05007 1.06026 1.07698 1.08414 1.10098 1.10956 1.11329 1.12622 1.15498 1.16043 1.19415 1.21535 1.22870 1.24281 1.24607 1.25598 1.27854 1.31353 1.31837 1.34044 1.34863 1.36315 1.37248 1.37666 1.37935 1.40838 1.41434 1.42784 1.43776 1.45230 1.45592 1.45799 1.47680 1.48189 1.49442 1.49752 1.50306 1.50841 1.51684 1.52196 1.54477 1.55111 1.55619 1.55907 1.56250 1.56635 1.56936 1.58066 1.58495 1.59364 1.60577 1.61396 1.61702 1.62518 1.62602 1.64496 1.65061 1.66589 1.67320 1.68626 1.69304 1.69868 1.71225 1.72793 1.74301 1.75076 1.75345 1.76905 1.77554 1.77901 1.79418 1.80411 1.81116 1.82179 1.82724 1.82790 1.83726 1.85110 1.85704 1.88076 1.89292 1.90181 1.92303 1.92381 1.93654 1.94452 1.95235 1.95484 1.96234 1.98033 2.00328 2.01137 2.01969 2.03687 2.04344 2.05283 2.05789 2.06664 2.08004 2.10035 2.13400 2.14360 2.16160 2.17503 2.18358 2.20343 2.20635 2.22455 2.22805 2.23536 2.24784 2.25842 2.30788 2.31218 2.34021 2.35682 2.36074 2.37446 2.39087 2.40131 2.40613 2.41322 2.42515 2.45012 2.45585 2.46096 2.46961 2.47702 2.48890 2.50913 2.51368 2.52392 2.53173 2.53540 2.53621 2.54854 2.55753 2.57047 2.57640 2.58684 2.60646 2.61258 2.63190 2.63744 2.64113 2.65689 2.67197 2.67751 2.68373 2.69569 2.70096 2.71008 2.71231 2.72855 2.73256 2.74411 2.75210 2.76289 2.77166 2.78255 2.80094 2.80266 2.81898 2.82559 2.83620 2.86097 2.87244 2.88166 2.90214 2.92047 2.92593 2.93653 2.94994 2.95084 2.96187 2.96895 2.98912 3.00771 3.01953 3.02489 3.03163 3.04788 3.08683 3.11307 3.13728 3.17721 3.20124 3.20782 3.25222 3.27560 3.29716 3.35292 3.37556 3.39066 3.41666 3.45112 3.49857 3.54075 3.54491 3.57675 3.63189 3.68576 3.70299 3.77183 3.78807 3.79267 3.79642 3.80144 3.82287 3.83488 3.86406 3.86947 3.90280 3.91248 3.95009 3.97290 3.98469 4.02923 4.03772 4.04579 4.11268 4.16906 4.22446 4.24657 4.27443 4.34150 4.37463 4.44443 4.54995 4.60533 4.82203 4.84721 5.11472 5.32661 5.53177 23.61021 23.76564 23.90315 23.90669 23.91672 23.92050 23.96267 23.97202 23.98754 24.00392 24.02835 24.08285 24.09430 24.10612 24.18379 35.57835 35.61242 35.70510 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 0.127374 -0.238241 0.024459 -0.104129 0.645994 -0.100447 -0.341531 -0.101383 -0.306518 -0.644307 -0.196379 -0.037108 -0.496815 0.384457 0.526591 -0.462143 -0.613233 -0.431152 -0.434002 0.124594 0.118801 0.172307 0.139920 0.160777 0.128513 0.127434 0.152195 0.153454 0.165850 0.115820 0.322877 0.159962 0.158673 0.138599 0.135618 0.161414 0.161706 -0.00000 0.4027 -1.3356 0.2672 1.4204 -96.7443 -112.1721 -110.0965 1.1034 -1.2638 -0.7660 9.5933 -5.8345 -3.7589 1.1034 -1.2638 -0.7660 -78.8887 -3.2456 -0.6769 1.6252 -21.1472 -7.8195 16.6129 -0.2434 1.8962 -3.3177 -6292.4588 -1758.6361 -630.2347 -98.9439 -49.5352 21.8857 -4.4083 -10.6591 -6.1517 -1265.6932 -1177.9229 -395.6241 6.8920 7.4328 -13.4829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FOSFORO APULGAR 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_Z CONF12gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.6829274 RMSD=6.158e-09 PG=C01 [X(C15H18N4)] 0 -0.4305232515 1.4639495091 0.2744338868 0 0.1805090818 0.255036493 0.2074885605 0 1.930379208 -1.1901105938 0.358801005 0 2.3197351999 1.174131793 0.4760788885 0 -2.5615301571 0.3122442761 -0.1629052177 0 -2.5556746341 -0.2951917704 -1.4345528235 0 -1.7039945086 1.5079182082 0.1150524945 0 -3.378215588 -0.1981096848 0.8517333597 0 -3.3746609327 -1.4095391988 -1.641979905 0 -1.6910730818 0.2471266207 -2.5470054181 0 -4.184014848 -1.3117268423 0.6281003292 0 -4.1803367237 -1.9185628557 -0.6253792181 0 -2.3810164134 2.845716561 0.2157862929 0 3.2388465851 -1.4145989943 0.4888725649 0 3.6300009758 0.9391938705 0.6102447567 0 1.5405071171 0.097390281 0.3604714764 0 4.1447845431 -0.3583940802 0.621887229 0 3.6805599136 -2.8521893565 0.4872165733 0 4.5122630014 2.1491866344 0.7453245954 0 -3.3725920836 0.279888509 1.8256543 0 -3.381478536 -1.883656881 -2.6180336305 0 -0.6285234732 0.1391414294 -2.3107485053 0 -1.8859437997 -0.2746749459 -3.4854478014 0 -1.8730662186 1.3138600934 -2.7055591301 0 -4.8070177226 -1.7009570881 1.4251863255 0 -4.8040089539 -2.7852274286 -0.8138005457 0 -2.9121308005 3.078430489 -0.7141398073 0 -3.1320143687 2.8399899791 1.013423014 0 -1.6474183672 3.626391894 0.4185688408 0 5.2061673945 -0.5410023711 0.7289406455 0 -0.3579201469 -0.6051798018 0.1591776836 0 3.1959473229 -3.3913209348 1.3056022458 0 3.3728695416 -3.3353620196 -0.4439581072 0 4.7626292377 -2.9441793452 0.5939272085 0 5.5642225195 1.8777415867 0.8485278933 0 4.393397002 2.7933694685 -0.1299306602 0 4.2067356268 2.7339558883 1.617020179 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:-.4305,1.464,.2744;.1805,.255,.2075;1.9304,-1.1901,.3588;2.3197,1.1741,.4761;-2.5615,.3122,-.1629;-2.5557,-.2952,-1.4346;-1.704,1.5079,.1151;-3.3782,-.1981,.8517;-3.3747,-1.4095,-1.642;-1.6911,.2471,-2.547;-4.184,-1.3117,.6281;-4.1803,-1.9186,-.6254;-2.381,2.8457,.2158;3.2388,-1.4146,.4889;3.63,.9392,.6102;1.5405,.0974,.3605;4.1448,-.3584,.6219;3.6806,-2.8522,.4872;4.5123,2.1492,.7453;-3.3726,.2799,1.8257;-3.3815,-1.8837,-2.618;-.6285,.1391,-2.3107;-1.8859,-.2747,-3.4854;-1.8731,1.3139,-2.7056;-4.807,-1.701,1.4252;-4.804,-2.7852,-.8138;-2.9121,3.0784,-.7141;-3.132,2.84,1.0134;-1.6474,3.6264,.4186;5.2062,-.541,.7289;-.3579,-.6052,.1592;3.1959,-3.3913,1.3056;3.3729,-3.3354,-.444;4.7626,-2.9442,.5939;5.5642,1.8777,.8485;4.3934,2.7934,-.1299;4.2067,2.734,1.617; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF12 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 1349.8045599317 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 -0.0317706277 0.000000 1.356213 0.000000 3.553169 2.274509 0.000000 2.772828 2.343750 2.398957 0.000000 2.461479 2.767534 4.765134 4.997790 0.000000 3.245224 3.238171 4.913418 5.438662 1.409291 0.000000 1.284159 2.264864 4.532929 4.053659 1.497419 2.525439 0.000000 3.432871 3.644848 5.422935 5.872887 1.398902 2.431687 2.501249 0.000000 4.538450 4.339422 5.674039 6.602096 2.411096 1.398404 3.793395 2.772396 0.000000 3.321169 3.330183 4.860481 5.107344 2.538872 1.509701 2.945558 3.820486 2.529443 0.000000 4.681683 4.656257 6.121530 6.964292 2.428050 2.817689 3.790002 1.392648 2.412029 4.327364 0.000000 5.129537 4.943195 6.232183 7.282095 2.794802 2.435082 4.292002 2.405248 1.393447 3.818284 1.392650 0.000000 2.391055 3.643227 5.907325 4.995900 2.567971 3.552384 1.502734 3.265534 4.748245 3.855089 4.550290 5.161731 0.000000 4.668651 3.495753 1.333942 2.747081 6.086967 6.207182 5.754348 6.737732 6.948312 6.023454 7.424880 7.519296 7.057459 0.000000 4.108040 3.539672 2.736033 1.337906 6.271035 6.630798 5.387037 7.104004 7.723623 6.225834 8.131778 8.408027 6.318446 2.389158 0.000000 2.399968 1.377625 1.345237 1.334142 4.140869 4.489425 3.546352 4.952019 5.517203 4.349592 5.901473 6.145244 4.790885 2.277489 2.266496 0.000000 4.937115 4.032803 2.380033 2.387614 6.785301 7.009215 6.160213 7.528217 7.922882 6.668266 8.383184 8.561393 7.281299 1.397850 1.396020 2.656753 0.000000 5.964506 4.688652 2.417050 4.250086 7.028512 7.008713 6.938478 7.550055 7.509385 6.904108 8.015261 7.993949 8.323612 1.503921 3.793716 3.646356 2.540208 0.000000 5.012227 4.758273 4.238683 2.414623 7.364631 7.789903 6.280949 8.232908 8.975930 7.275895 9.360391 9.694674 6.948587 3.793142 1.503568 3.631709 2.537368 5.076624 0.000000 3.530447 3.904306 5.695091 5.918075 2.147845 3.409842 2.686714 1.084913 3.857286 4.684947 2.150763 3.390163 3.187220 6.954811 7.137802 5.130167 7.639857 7.832514 8.175104 0.000000 5.317986 5.024474 6.128490 7.171293 3.394400 2.146113 4.667600 3.857507 1.085134 2.720800 3.392426 2.147106 5.603430 7.328137 8.218948 6.084569 8.334756 7.775154 9.480884 4.942405 0.000000 2.911613 2.647543 3.929553 4.186865 2.894773 2.161082 2.985749 4.204264 3.222877 1.093842 4.835635 4.437341 4.096359 5.020811 5.225640 3.441199 5.624266 5.945155 6.309322 4.965838 3.430000 0.000000 4.390646 4.264810 5.493687 5.956549 3.440956 2.157575 4.021734 4.587361 2.627274 1.091295 4.824716 4.018283 4.866320 6.584689 6.976663 5.164310 7.297047 7.308324 8.044351 5.543056 2.361748 1.769822 0.000000 3.314184 3.718081 5.488749 5.265162 2.818210 2.161125 2.832330 4.147994 3.286775 1.093701 4.831923 4.483214 3.337493 6.616686 6.435735 4.746875 7.076925 7.641502 7.306080 4.883602 3.536535 1.756339 1.769699 0.000000 5.522189 5.494008 6.840370 7.743226 3.408406 3.901645 4.652105 2.151482 3.397658 5.411326 1.083964 2.155203 5.293427 8.105222 8.877940 6.682720 9.087493 8.616501 10.106177 2.478246 4.291057 5.899406 5.889082 5.895783 0.000000 6.194121 5.927196 7.019357 8.251548 3.879008 3.411835 5.376240 3.391175 2.149752 4.678626 2.152829 1.084240 6.215985 8.262149 9.329080 7.066915 9.382517 8.583999 10.657028 4.290759 2.468133 5.312953 4.685689 5.382536 2.487712 0.000000 3.121250 4.287817 6.543818 5.693452 2.842282 3.468052 2.147944 3.661272 4.606158 3.587013 4.763694 5.156178 1.095902 7.711620 7.009266 5.465105 7.962210 8.948692 7.623330 3.807153 5.335486 4.050116 4.469510 2.856416 5.568650 6.162112 0.000000 3.120520 4.278356 6.503697 5.725853 2.845821 4.019219 2.149587 3.052345 5.016826 4.634210 4.300225 5.140864 1.095562 7.678838 7.035654 5.457166 7.958314 8.893198 7.680108 2.696612 5.963434 4.961065 5.611922 4.212464 4.857508 6.146331 1.757747 0.000000 2.485511 3.840822 6.000242 4.664246 3.486730 4.431457 2.140854 4.220202 5.708750 4.496217 5.555470 6.184822 1.090294 7.020834 5.925279 4.756059 7.033454 8.388330 6.342758 4.019353 6.525991 4.544033 5.524180 3.893443 6.275109 7.252011 1.784037 1.782219 0.000000 5.999891 5.114962 3.359931 3.367063 7.865147 8.061471 7.233621 8.592106 8.944620 7.676255 9.422298 9.583231 8.324575 2.165907 2.165495 3.739035 1.082285 2.779837 2.778289 8.687448 9.314109 6.614070 8.254092 8.084049 10.104164 10.374017 9.004973 9.002073 8.027150 0.000000 2.073608 1.015978 2.370297 3.230513 2.408589 2.732434 2.505803 3.125304 3.604426 3.134829 3.918941 4.117205 4.000601 3.701431 4.300240 2.034244 4.533139 4.633140 5.625725 3.556506 4.299920 2.593796 3.965777 3.766311 4.753733 5.046484 4.566800 4.504945 4.431285 5.593552 0.000000 6.147215 4.857432 2.709875 4.722204 7.001532 7.083475 7.030603 7.322719 7.469176 7.208596 7.697244 7.765776 8.437468 2.139233 4.407412 3.975533 3.250600 1.093283 5.722222 7.542807 7.805799 6.337881 7.648089 7.995189 8.180408 8.298103 9.123906 8.885815 8.572824 3.535228 4.659061 0.000000 6.165653 4.848351 2.706899 4.721345 6.971451 6.735841 7.038779 7.556343 7.118512 6.549851 7.896259 7.687077 8.470431 2.139501 4.410135 3.973468 3.254876 1.093259 5.726507 7.982633 7.242601 5.618561 6.802469 7.365456 8.548423 8.203705 8.983928 9.086938 8.626312 3.541909 4.662238 1.759373 0.000000 6.819275 5.601798 3.339713 4.789792 8.051112 8.042974 7.865603 8.595389 8.577289 7.854945 9.094422 9.083790 9.203128 2.161612 4.045207 4.437084 2.658721 1.091203 5.101763 8.837058 8.818611 6.856277 8.244457 8.546927 9.685801 9.670963 9.843008 9.795815 9.181060 2.447491 5.646233 1.777895 1.778106 0.000000 6.036372 5.659370 4.780833 3.340731 8.336764 8.710157 7.314488 9.180216 9.844414 8.174831 10.259114 10.561286 8.028958 4.046756 2.163068 4.426978 2.658284 5.104016 1.091308 9.130967 10.304889 7.166161 8.883762 8.262128 10.986457 11.489423 8.702422 8.750866 7.433062 2.448025 6.458473 5.794883 5.800776 4.894721 0.000000 5.020067 4.930052 4.708867 2.699861 7.384313 7.715624 6.236232 8.385140 8.960662 7.024698 9.539309 9.795748 6.783431 4.407142 2.137428 3.955727 3.249716 5.723752 1.093239 8.393598 9.408184 6.084454 7.752581 6.934794 10.356881 10.778715 7.334391 7.611915 6.122600 3.537837 5.848823 6.461040 6.221048 5.794805 1.779491 0.000000 4.991956 4.933794 4.707782 2.701031 7.405555 8.013615 6.220595 8.167873 9.234024 7.635940 9.367508 9.849734 6.736054 4.406817 2.137145 3.954639 3.249116 5.723490 1.093232 7.969453 9.840682 6.748345 8.497516 7.593771 10.047537 10.842684 7.498748 7.364294 6.041841 3.537358 5.840481 6.215922 6.463713 5.796288 1.779453 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:.317,1.4797,-.2066;-.2326,.2405,-.166;-1.9319,-1.2711,-.1927;-2.4194,1.0716,-.022;2.5299,.4017,-.2057;2.7411,-.317,.988;1.5974,1.573,-.2358;3.199,.0262,-1.3754;3.6218,-1.403,.9623;2.0386,.0791,2.2642;4.0691,-1.0612,-1.3831;4.2796,-1.7776,-.2076;2.2025,2.9467,-.3072;-3.2359,-1.5484,-.1468;-3.7254,.7842,.0191;-1.5935,.0292,-.1285;-4.1889,-.5313,-.0405;-3.6202,-3.0007,-.2178;-4.6609,1.9556,.1346;3.0268,.5889,-2.2869;3.7953,-1.9619,1.8761;.9569,-.0604,2.18;2.3938,-.5144,3.1082;2.2043,1.1351,2.4958;4.576,-1.3455,-2.2981;4.9556,-2.6253,-.1989;2.8613,3.1213,.551;2.8219,3.0503,-1.2049;1.4188,3.7047,-.3218;-5.2469,-.7566,-.0049;.3374,-.5924,-.2818;-3.2478,-3.4391,-1.1475;-3.1561,-3.5495,.606;-4.7018,-3.1369,-.17;-5.7058,1.6421,.1641;-4.4323,2.5237,1.0403;-4.514,2.6309,-.7124; 0.6731002 0.2012446 0.1736467 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= 8.44D-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 -801.688039530078 -801.738488625566 -0.050449095487 -801.738516515687 -0.000027890121 -801.738680611439 -0.000164095752 -801.738690632460 -0.000010021021 -801.738696098556 -0.000005466096 -801.738696327024 -0.000000228468 -801.738696359292 -0.000000032268 -801.738696363853 -0.000000004560 -801.738696364148 -0.000000000296 -801.738696364217 -0.000000000069 -801.738696364 11 7.978950189820e+02 -4.562501070828e+03 1.613094566178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603934520 LenY= 6602899214 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. PT29542S Mon Feb 6 16:39:39 2023 -14.36264 -14.34320 -14.30207 -14.29714 -10.26837 -10.22439 -10.22310 -10.21343 -10.19513 -10.19055 -10.18503 -10.18268 -10.18141 -10.18068 -10.16955 -10.16907 -10.16821 -10.16733 -10.16572 -1.02952 -0.97364 -0.88998 -0.87715 -0.85282 -0.79033 -0.78170 -0.76017 -0.74266 -0.72355 -0.70262 -0.69475 -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 -0.42840 -0.42290 -0.42025 -0.41921 -0.40989 -0.40810 -0.40330 -0.39828 -0.39279 -0.39132 -0.37608 -0.36972 -0.36471 -0.35669 -0.35249 -0.31083 -0.29504 -0.28651 -0.27812 -0.26454 -0.25708 -0.24660 -0.21432 -0.03677 -0.03224 -0.02281 -0.01557 -0.00284 0.00380 0.01334 0.01421 0.01983 0.02016 0.02879 0.03506 0.03759 0.03887 0.04368 0.04476 0.05232 0.05783 0.06157 0.06366 0.06496 0.06962 0.07233 0.07607 0.07965 0.08248 0.09161 0.09423 0.09955 0.10225 0.10416 0.10747 0.11113 0.11558 0.11629 0.12311 0.12630 0.13066 0.13537 0.13794 0.14136 0.14495 0.14711 0.15042 0.15238 0.15416 0.16248 0.16488 0.16651 0.17077 0.17651 0.17822 0.17988 0.18294 0.18399 0.18424 0.18927 0.19237 0.19332 0.19497 0.19814 0.20342 0.20776 0.20973 0.21211 0.21729 0.21766 0.22197 0.22228 0.22582 0.22907 0.23193 0.23693 0.24083 0.24507 0.24740 0.25085 0.25185 0.25574 0.25847 0.26002 0.26318 0.26512 0.26911 0.27035 0.27719 0.28448 0.28705 0.28823 0.28944 0.29541 0.30008 0.30490 0.30934 0.31263 0.31416 0.31641 0.32380 0.32562 0.33134 0.33442 0.33464 0.33888 0.34246 0.34506 0.34697 0.35236 0.35578 0.35992 0.36422 0.37059 0.37515 0.37625 0.37934 0.38210 0.38765 0.39628 0.40016 0.40323 0.40572 0.41199 0.41554 0.43018 0.43293 0.43579 0.44020 0.44140 0.44509 0.45255 0.45647 0.46482 0.46905 0.47277 0.47911 0.48265 0.48539 0.49227 0.49777 0.50251 0.50537 0.51171 0.51266 0.51993 0.52701 0.53306 0.53574 0.53813 0.54370 0.55119 0.55600 0.55989 0.56134 0.56699 0.56925 0.57385 0.57706 0.57888 0.58259 0.58681 0.58793 0.59553 0.59860 0.60157 0.60267 0.60655 0.61196 0.61718 0.61921 0.62125 0.62768 0.63641 0.63776 0.64305 0.64540 0.64732 0.65070 0.65739 0.65919 0.66296 0.66924 0.67343 0.67680 0.67830 0.68322 0.68768 0.69669 0.70004 0.70497 0.71050 0.71193 0.71486 0.72406 0.73057 0.73142 0.73717 0.73958 0.74279 0.74602 0.75025 0.75555 0.75724 0.76053 0.76221 0.76930 0.77497 0.78032 0.78213 0.79010 0.79481 0.79798 0.80162 0.80597 0.81421 0.81630 0.81981 0.82733 0.83815 0.83972 0.84776 0.85404 0.86679 0.87175 0.87791 0.88926 0.89121 0.89516 0.90122 0.91015 0.91506 0.91703 0.92877 0.93383 0.93705 0.94450 0.94626 0.95314 0.95669 0.96033 0.97025 0.97973 0.98458 0.99130 0.99705 1.00092 1.00890 1.01239 1.02173 1.02503 1.03489 1.03724 1.03915 1.04174 1.04906 1.05612 1.06303 1.07028 1.07371 1.07995 1.08829 1.09578 1.10220 1.10646 1.11269 1.11853 1.12544 1.13015 1.13294 1.13463 1.14627 1.15105 1.15937 1.16222 1.16727 1.17552 1.17679 1.17829 1.18248 1.18906 1.19148 1.19813 1.20501 1.21002 1.21302 1.22043 1.22742 1.23156 1.24003 1.24401 1.24588 1.25102 1.25727 1.25962 1.27151 1.27273 1.27506 1.28129 1.28895 1.29664 1.29906 1.30741 1.31074 1.31565 1.32306 1.32769 1.33044 1.33723 1.34499 1.35473 1.35964 1.36968 1.37834 1.38308 1.38817 1.39743 1.40315 1.40793 1.41253 1.41496 1.41995 1.42404 1.43326 1.43466 1.43722 1.44527 1.45198 1.45435 1.46181 1.47270 1.48519 1.48986 1.49397 1.49669 1.51403 1.51790 1.52635 1.53224 1.54156 1.54546 1.55119 1.55615 1.55975 1.56370 1.56952 1.58009 1.58910 1.59160 1.60063 1.60775 1.62176 1.63213 1.63636 1.65172 1.65508 1.66266 1.67342 1.68705 1.70375 1.71169 1.71601 1.72227 1.73200 1.73678 1.74444 1.75285 1.76478 1.77116 1.78267 1.80653 1.82289 1.83073 1.83855 1.84560 1.85940 1.86445 1.87291 1.88784 1.89086 1.89575 1.90585 1.91518 1.91926 1.93260 1.94037 1.95281 1.95783 1.96452 1.97357 1.98712 1.99524 2.00898 2.01558 2.02721 2.04419 2.04881 2.05966 2.06347 2.06614 2.07278 2.07610 2.07874 2.09413 2.09798 2.10438 2.11257 2.13051 2.13093 2.15013 2.15810 2.17446 2.18254 2.18359 2.20186 2.21884 2.23660 2.24590 2.27210 2.28531 2.29179 2.29956 2.31418 2.35425 2.35604 2.37042 2.38701 2.39712 2.40474 2.41131 2.43208 2.44662 2.46126 2.48242 2.48564 2.50423 2.51843 2.52431 2.53467 2.54575 2.57113 2.58981 2.60634 2.61884 2.62297 2.63276 2.64413 2.66638 2.67112 2.69040 2.69847 2.71015 2.71776 2.72575 2.76784 2.77148 2.77733 2.78907 2.79359 2.79446 2.79677 2.80525 2.81461 2.82296 2.83136 2.83861 2.84442 2.84892 2.85222 2.86100 2.86491 2.87112 2.87431 2.88603 2.89172 2.90037 2.90815 2.91253 2.92049 2.92283 2.92598 2.93445 2.94241 2.94656 2.95779 2.96639 2.98319 2.99091 2.99750 3.00336 3.00919 3.01251 3.02277 3.03773 3.05250 3.05660 3.06981 3.07457 3.09327 3.09953 3.10306 3.13607 3.14002 3.15651 3.17392 3.17908 3.18259 3.18608 3.19312 3.20468 3.21130 3.22174 3.22918 3.23914 3.24372 3.24709 3.25255 3.26258 3.26805 3.27946 3.28679 3.29342 3.30187 3.31058 3.31910 3.32303 3.33260 3.33731 3.33943 3.34883 3.35341 3.36714 3.37927 3.38757 3.39269 3.40012 3.41345 3.42466 3.42983 3.45168 3.46264 3.46463 3.47502 3.47593 3.47800 3.48515 3.49395 3.51403 3.51971 3.53525 3.53721 3.54806 3.55222 3.56914 3.57691 3.59109 3.59527 3.61943 3.62822 3.64182 3.65668 3.66638 3.67777 3.68139 3.69092 3.69503 3.71385 3.72129 3.72851 3.75690 3.76427 3.78494 3.78746 3.79558 3.80853 3.82190 3.84473 3.85583 3.86781 3.88809 3.89268 3.89593 3.90209 3.92226 3.94938 3.95662 3.97411 3.98704 3.99147 4.01380 4.04053 4.05464 4.05934 4.07816 4.09053 4.09747 4.11311 4.11595 4.12837 4.13827 4.15530 4.16274 4.16405 4.18513 4.20958 4.21461 4.24217 4.24669 4.25350 4.25615 4.26578 4.27638 4.28114 4.28343 4.29203 4.29869 4.30450 4.30637 4.31113 4.31960 4.32463 4.32661 4.33738 4.34086 4.34956 4.35362 4.36098 4.37171 4.37854 4.37945 4.38161 4.38895 4.39595 4.41192 4.41562 4.42787 4.43200 4.44514 4.44914 4.45429 4.46600 4.47319 4.48365 4.48591 4.50447 4.51167 4.51540 4.52826 4.53040 4.53661 4.53953 4.55622 4.58938 4.60319 4.60786 4.61628 4.62537 4.63057 4.64077 4.65598 4.66147 4.68191 4.71453 4.71864 4.74419 4.75438 4.77970 4.78409 4.79632 4.81123 4.82606 4.83829 4.84403 4.88069 4.89710 4.92758 4.93896 4.99298 5.00667 5.02088 5.03719 5.05525 5.09042 5.13762 5.22356 5.23029 5.27120 5.30391 5.33723 5.34995 5.37994 5.40519 5.46186 5.47971 5.60028 5.65498 5.70540 5.74945 5.76555 5.76817 5.77462 5.77980 5.79702 5.81119 5.82617 5.83203 5.84162 5.88456 5.91604 5.94556 5.95005 5.97238 6.03597 6.05005 6.13909 6.19326 6.24459 6.29206 6.56189 6.60147 6.78495 7.04616 7.09324 7.11758 7.12411 7.14670 7.16047 7.19141 7.20006 7.21106 7.22206 7.24329 7.29400 7.30241 7.31090 7.32206 7.33025 7.34628 7.34905 7.35802 7.37377 7.38684 7.39786 7.42464 7.43439 7.43771 7.44329 7.44367 7.44861 7.46581 7.48616 7.50942 7.52785 7.54525 7.55598 7.58473 7.60998 7.64220 7.65259 7.66599 7.69364 7.69803 7.76927 7.78378 7.84073 7.84917 7.86999 7.89101 7.90699 7.93502 7.94923 7.96113 7.98370 7.99224 8.05127 8.05892 8.06778 8.08581 8.09541 8.10372 8.13947 8.21660 8.23067 8.28510 8.30770 8.31789 8.32725 8.35555 8.37270 8.45273 8.47585 8.48986 8.51356 8.61022 8.62761 8.82424 9.38726 10.17960 10.39563 10.42341 10.44067 10.44960 10.52589 10.55014 10.60059 10.69877 10.73876 10.79564 10.88860 10.93879 11.04672 11.11409 11.25778 11.35666 11.54834 11.71096 11.86370 24.02127 24.37502 24.40876 24.42322 24.43494 24.60828 24.95194 24.97009 25.10054 25.18971 25.21218 25.35155 25.39716 25.56020 25.77415 36.13909 36.32033 36.35266 36.39624 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 -0.779582 -0.269265 -0.948811 -1.063514 0.530760 0.847965 0.570624 -0.389142 -0.582712 -0.773152 -0.350720 -0.299404 -0.515340 0.559007 0.610300 1.176683 -0.657884 -0.243272 -0.169886 0.132855 0.121793 0.199859 0.133823 0.173208 0.134524 0.133029 0.164121 0.157370 0.145762 0.112066 0.270959 0.151965 0.152335 0.128615 0.128229 0.153568 0.153266 -0.00000 0.4636 -1.2560 0.2650 1.3648 -97.0779 -111.9704 -110.0258 1.2428 -1.1737 -0.7496 9.2801 -5.6123 -3.6678 1.2428 -1.1737 -0.7496 -76.3458 -2.6270 -0.7606 1.5511 -19.8004 -7.3179 15.6766 -0.0981 1.7616 -3.2338 -6298.2079 -1759.6661 -631.3620 -92.1989 -46.3718 22.6335 -4.5366 -9.9824 -6.1024 -1269.7966 -1178.0165 -395.6781 6.4702 7.0720 -12.4887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FOSFORO APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_Z CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7386964 RMSD=7.118e-09 Dipole=-0.1397506,-0.4880419,-0.1749635 Quadrupole=7.01416,-4.3117951,-2.7023649,-0.4844629,0.5276309,0.3026015 PG=C01 [X(C15H18N4)] 0 -0.4305232515 1.4639495091 0.2744338868 0 0.1805090818 0.255036493 0.2074885605 0 1.930379208 -1.1901105938 0.358801005 0 2.3197351999 1.174131793 0.4760788885 0 -2.5615301571 0.3122442761 -0.1629052177 0 -2.5556746341 -0.2951917704 -1.4345528235 0 -1.7039945086 1.5079182082 0.1150524945 0 -3.378215588 -0.1981096848 0.8517333597 0 -3.3746609327 -1.4095391988 -1.641979905 0 -1.6910730818 0.2471266207 -2.5470054181 0 -4.184014848 -1.3117268423 0.6281003292 0 -4.1803367237 -1.9185628557 -0.6253792181 0 -2.3810164134 2.845716561 0.2157862929 0 3.2388465851 -1.4145989943 0.4888725649 0 3.6300009758 0.9391938705 0.6102447567 0 1.5405071171 0.097390281 0.3604714764 0 4.1447845431 -0.3583940802 0.621887229 0 3.6805599136 -2.8521893565 0.4872165733 0 4.5122630014 2.1491866344 0.7453245954 0 -3.3725920836 0.279888509 1.8256543 0 -3.381478536 -1.883656881 -2.6180336305 0 -0.6285234732 0.1391414294 -2.3107485053 0 -1.8859437997 -0.2746749459 -3.4854478014 0 -1.8730662186 1.3138600934 -2.7055591301 0 -4.8070177226 -1.7009570881 1.4251863255 0 -4.8040089539 -2.7852274286 -0.8138005457 0 -2.9121308005 3.078430489 -0.7141398073 0 -3.1320143687 2.8399899791 1.013423014 0 -1.6474183672 3.626391894 0.4185688408 0 5.2061673945 -0.5410023711 0.7289406455 0 -0.3579201469 -0.6051798018 0.1591776836 0 3.1959473229 -3.3913209348 1.3056022458 0 3.3728695416 -3.3353620196 -0.4439581072 0 4.7626292377 -2.9441793452 0.5939272085 0 5.5642225195 1.8777415867 0.8485278933 0 4.393397002 2.7933694685 -0.1299306602 0 4.2067356268 2.7339558883 1.617020179