Gaussian 16 GINC-HAMILTON11 APULGAR Optimization thiophanate CONF150 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 97 97 646 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C14H17N4O4S2)] C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 352.30419999999975 -1 1 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8368,3.0243,-.4239;-1.0533,-2.9734,-.422;1.7122,-.0324,-1.2466;2.7264,-1.2715,1.8894;.7083,.084,-3.2466;.9761,.0743,2.2929;-1.4523,1.9255,.2575;-1.2376,-.723,1.0217;-.3769,.7942,-1.3862;.7486,-1.8793,1.1189;-2.5738,1.0854,.1933;-2.4728,-.2713,.534;-3.8169,1.6022,-.1568;-3.596,-1.0862,.4789;-4.9378,.7884,-.2005;-4.8229,-.5606,.103;-.3445,1.8026,-.562;-.5377,-1.7811,.6163;.6869,.313,-2.0488;1.4564,-.927,1.8069;2.8698,-.6147,-1.8388;3.6357,-.3364,2.5036;3.7975,.4172,-2.4421;4.0502,.7595,1.5503;-3.8945,2.6519,-.4129;-3.5148,-2.1279,.753;-1.5951,2.8462,.6427;-.7236,-.0409,1.5778;-5.8956,1.2069,-.4817;-5.6915,-1.2051,.0685;1.2668,-2.6717,.7635;2.5902,-1.3677,-2.5785;3.3697,-1.1361,-1.0219;4.4919,-.9455,2.788;3.1959,.0684,3.4155;4.7141,-.0717,-2.7757;3.354,.9144,-3.3043;4.073,1.1799,-1.7127;4.7649,1.4098,2.0572;4.5451,.3534,.6676;3.2115,1.3781,1.2297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517937/Gau-3561273.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517937/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiophanate CONF150 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.705 1.663 1.3469 1.4247 1.3184 1.4417 1.2197 1.2122 1.4028 1.3834 1.0082 1.4027 1.3319 1.0192 1.3028 1.3425 1.3845 1.3715 1.0113 1.4024 1.391 1.3887 1.3859 1.0833 1.3867 1.0802 1.3875 1.0823 1.0821 1.5131 1.092 1.0904 1.5105 1.0886 1.0904 1.091 1.0897 1.0907 1.0911 1.0904 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.4085 117.6915 124.0518 116.8151 114.8924 127.7908 114.7281 115.6416 124.748 127.7611 113.8284 117.1219 120.7094 120.2286 119.008 117.3454 122.4813 119.9861 120.8353 118.9232 120.2332 120.2568 119.6721 120.0555 119.8022 119.7963 120.398 120.0745 119.5412 120.372 116.3081 128.5422 115.0603 126.6325 117.6402 115.7272 121.5637 113.65 124.4647 124.9167 110.3092 124.7581 112.6555 110.8142 104.8633 110.9223 110.1068 107.1691 112.0133 104.1533 110.0447 110.7914 111.6625 107.8437 109.3594 112.1586 111.4099 107.7314 107.791 108.2284 108.6039 111.418 112.7145 107.5013 107.5988 108.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3.3026 177.0667 80.8621 -44.0731 -159.3899 -5.5539 175.845 -80.2603 159.95 44.5841 66.3617 -116.3373 -138.0158 39.2851 173.9693 -2.8908 17.9287 -158.9314 -129.973 55.0058 33.766 -141.2552 -9.8095 170.0362 -173.4226 6.423 19.0792 -164.52 55.5345 -130.9109 168.7557 -11.1045 2.2281 -177.632 -167.4122 13.984 -1.2662 -179.87 4.1535 179.3048 -173.1799 1.9714 -178.8185 2.2253 -1.4719 179.5719 174.1338 -4.4298 -0.76 -179.3237 -0.2514 -179.5784 178.6911 -0.6358 -0.9848 -179.7165 177.5733 -1.1584 1.4923 -179.7866 -179.1848 -0.4638 173.5316 -67.0199 54.4779 -61.5923 57.8563 179.3541 56.8646 176.3132 -62.189 -177.7954 -59.5736 63.0773 -61.9704 56.2515 178.9023 58.2605 176.4823 -60.8668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 670 A 646 A 1028 670 2565.4301953419 41 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= 646 RedAO= T EigKep= 2.94D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.20D-07 NBFU= 644 Berny optimization. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00533 0.00857 0.01120 0.01552 0.01806 0.01845 0.01951 0.02036 0.02051 0.02074 0.02110 0.02233 0.02237 0.02243 0.02246 0.02259 0.02261 0.02267 0.02332 0.02368 0.02468 0.02718 0.02953 0.03792 0.04616 0.04967 0.05207 0.05465 0.05648 0.05692 0.05705 0.05841 0.05948 0.08307 0.09133 0.11753 0.11858 0.13048 0.13818 0.14185 0.15263 0.15498 0.15751 0.15899 0.15946 0.15981 0.15998 0.16000 0.16002 0.16008 0.16033 0.16060 0.16361 0.18409 0.20650 0.22000 0.22185 0.22592 0.23230 0.23669 0.24220 0.24494 0.24560 0.24747 0.24793 0.25054 0.25492 0.25973 0.27359 0.29243 0.30704 0.31465 0.31874 0.34168 0.34579 0.34672 0.34694 0.34727 0.34759 0.34808 0.34839 0.34961 0.34995 0.35081 0.35585 0.35714 0.35727 0.35828 0.36645 0.38819 0.40542 0.40873 0.42332 0.42513 0.43341 0.44502 0.45648 0.45762 0.45800 0.46295 0.46863 0.47687 0.47833 0.48531 0.50253 0.50496 0.55592 0.56793 0.60165 0.61639 0.62341 0.73445 0.95686 0.99681 1.21326 3.60952 -2.15628491e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.28116 3.18709 2.57316 2.73508 2.52564 2.76594 2.32445 2.30329 2.67390 2.63113 1.90916 2.67455 2.53444 1.93110 2.47466 2.55485 2.63464 2.60722 1.91209 2.66292 2.64237 2.63729 2.62911 2.04964 2.62985 2.04236 2.63570 2.04904 2.04861 2.86748 2.06330 2.06119 2.86179 2.05914 2.06075 2.06892 2.06349 2.06458 2.06793 2.06387 2.06196 2.05952 2.04507 2.19538 2.02523 1.99778 2.24255 2.00818 2.00744 2.18669 2.24489 1.99554 2.02611 2.11825 2.08590 2.07715 2.05702 2.13019 2.09230 2.10942 2.06923 2.10442 2.10153 2.08073 2.10066 2.09125 2.09080 2.10110 2.09454 2.08697 2.10156 2.02265 2.23769 2.02148 2.22117 2.04864 2.01336 2.12268 1.97672 2.17767 2.18396 1.91074 2.18813 1.94823 1.90783 1.81455 1.94927 1.94167 1.89700 1.93914 1.80567 1.89491 1.95417 1.95729 1.90591 1.91344 1.93703 1.93146 1.89288 1.89397 1.89408 1.90116 1.93513 1.93955 1.89064 1.89273 1.90351 0.05345 3.08177 1.43084 -0.73445 -2.75756 -0.02957 3.13932 -1.45364 2.72981 0.70662 1.09946 -2.10871 -2.44400 0.63102 3.06750 -0.02273 0.32232 -2.76791 -2.32645 0.90737 0.56236 -2.48701 -0.09679 3.04081 -2.98568 0.15191 0.35656 -2.84385 1.02421 -2.23482 2.98766 -0.15035 0.05098 -3.08703 -2.99040 0.17857 -0.05674 3.11223 0.03844 3.08989 -3.03690 0.01455 -3.09107 0.06679 -0.01448 -3.13980 3.04703 -0.07055 -0.00053 -3.11810 0.00029 -3.13281 3.12529 -0.00781 -0.01385 -3.13942 3.10345 -0.02212 0.01398 3.13941 -3.13616 -0.01072 3.06309 -1.12943 0.97457 -1.07831 1.01235 3.11635 1.04478 3.13544 -1.04374 -3.11513 -1.03623 1.08390 -1.10576 0.97314 3.09327 1.04381 3.12271 -1.04035 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00006 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00005 0.00000 0.00003 -0.00004 -0.00006 -0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00006 0.00006 0.00003 -0.00017 0.00002 -0.00011 0.00006 0.00009 -0.00007 0.00003 0.00000 0.00010 -0.00002 0.00000 0.00005 0.00009 -0.00009 -0.00005 -0.00000 -0.00003 -0.00007 -0.00007 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00000 0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00005 -0.00009 -0.00011 0.00017 0.00002 -0.00000 0.00008 -0.00003 -0.00038 -0.00015 0.00012 0.00007 0.00000 -0.00003 0.00001 -0.00010 0.00004 0.00004 -0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00009 0.00017 -0.00007 0.00008 0.00002 -0.00010 -0.00013 0.00017 -0.00003 -0.00005 0.00008 -0.00003 0.00006 -0.00001 0.00007 -0.00006 -0.00000 -0.00005 0.00023 0.00000 -0.00001 -0.00015 -0.00001 -0.00007 -0.00018 0.00001 -0.00007 0.00011 0.00008 0.00006 -0.00024 -0.00004 0.00008 0.00002 0.00016 0.00002 -0.00018 -0.00005 -0.00030 -0.00026 -0.00024 0.00001 -0.00025 0.00050 0.00055 0.00063 0.00001 -0.00009 0.00029 0.00019 0.00028 0.00008 -0.00003 -0.00023 -0.00016 0.00008 0.00009 0.00033 -0.00009 0.00020 -0.00036 -0.00007 -0.00010 0.00012 0.00069 0.00082 -0.00003 -0.00029 -0.00032 -0.00058 -0.00021 -0.00047 0.00009 -0.00018 0.00018 -0.00005 0.00028 0.00006 0.00002 0.00006 -0.00008 -0.00004 -0.00022 -0.00025 0.00002 -0.00000 0.00003 -0.00001 -0.00001 -0.00005 -0.00008 -0.00006 -0.00005 -0.00003 0.00005 0.00003 0.00009 0.00007 -0.00037 -0.00034 -0.00031 -0.00038 -0.00036 -0.00033 -0.00049 -0.00046 -0.00043 0.00019 0.00003 0.00009 0.00025 0.00009 0.00014 0.00004 -0.00011 -0.00006 -0.00006 -0.00004 -0.00007 0.00006 -0.00001 0.00003 -0.00008 -0.00008 0.00004 -0.00004 -0.00002 -0.00006 -0.00004 -0.00000 -0.00002 -0.00001 0.00007 -0.00002 0.00000 0.00003 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00007 -0.00004 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00009 0.00008 -0.00009 -0.00003 -0.00001 -0.00008 0.00003 0.00015 0.00013 -0.00006 -0.00005 0.00004 0.00001 -0.00005 0.00013 -0.00011 -0.00000 0.00004 0.00003 -0.00007 0.00003 0.00000 -0.00003 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00008 -0.00012 0.00003 -0.00007 -0.00001 0.00008 0.00011 -0.00013 0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00006 -0.00006 0.00001 -0.00007 -0.00002 -0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00002 0.00013 0.00000 0.00005 -0.00007 -0.00007 -0.00005 0.00011 0.00003 -0.00001 -0.00002 -0.00013 0.00001 0.00003 -0.00004 0.00029 0.00019 0.00022 -0.00021 0.00051 0.00026 0.00026 0.00024 -0.00004 -0.00002 -0.00016 -0.00014 -0.00018 -0.00004 -0.00005 0.00009 0.00012 -0.00014 -0.00014 -0.00040 -0.00023 -0.00019 0.00004 0.00008 -0.00035 -0.00050 0.00003 -0.00003 0.00019 0.00015 0.00011 0.00007 -0.00036 0.00037 -0.00027 0.00045 -0.00035 -0.00010 -0.00037 -0.00013 0.00010 0.00003 0.00013 0.00006 0.00030 0.00026 0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00007 0.00003 0.00011 0.00006 -0.00007 -0.00003 -0.00008 -0.00003 -0.00012 -0.00012 -0.00015 0.00002 0.00002 -0.00001 -0.00005 -0.00005 -0.00008 -0.00001 0.00005 0.00008 -0.00005 0.00001 0.00004 -0.00002 0.00004 0.00007 0.00000 0.00002 -0.00004 -0.00011 0.00000 -0.00008 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00002 0.00008 -0.00002 -0.00006 0.00000 -0.00000 -0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00000 0.00005 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00006 0.00001 -0.00003 0.00009 -0.00001 -0.00001 0.00001 -0.00000 -0.00023 -0.00002 0.00006 0.00002 0.00005 -0.00002 -0.00004 0.00004 -0.00007 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00007 0.00008 -0.00002 0.00013 0.00005 0.00001 -0.00005 -0.00007 -0.00007 0.00021 -0.00003 0.00002 -0.00012 -0.00003 -0.00005 -0.00005 0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00012 -0.00001 0.00007 -0.00001 0.00004 0.00003 -0.00015 -0.00009 -0.00001 -0.00007 -0.00002 -0.00020 0.00026 0.00076 0.00081 0.00087 -0.00003 -0.00011 0.00013 0.00005 0.00010 0.00004 -0.00008 -0.00014 -0.00004 -0.00006 -0.00005 -0.00007 -0.00032 0.00001 -0.00031 0.00002 -0.00045 -0.00038 0.00072 0.00079 0.00016 -0.00014 -0.00021 -0.00050 -0.00056 -0.00010 -0.00018 0.00028 -0.00017 -0.00015 -0.00009 -0.00007 0.00012 0.00009 0.00004 0.00002 0.00007 0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00003 0.00006 0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00049 -0.00046 -0.00046 -0.00037 -0.00034 -0.00033 -0.00054 -0.00051 -0.00051 0.00018 0.00008 0.00016 0.00020 0.00010 0.00018 0.00003 -0.00007 0.00001 3.28116 3.18711 2.57312 2.73497 2.52565 2.76585 2.32443 2.30331 2.67388 2.63113 1.90915 2.67458 2.53439 1.93110 2.47468 2.55494 2.63461 2.60716 1.91209 2.66292 2.64237 2.63724 2.62911 2.04963 2.62986 2.04236 2.63566 2.04903 2.04860 2.86753 2.06331 2.06119 2.86182 2.05914 2.06076 2.06891 2.06347 2.06456 2.06792 2.06386 2.06193 2.05946 2.04508 2.19535 2.02532 1.99778 2.24254 2.00819 2.00744 2.18646 2.24487 1.99560 2.02613 2.11830 2.08589 2.07711 2.05706 2.13012 2.09233 2.10943 2.06923 2.10441 2.10153 2.08074 2.10067 2.09126 2.09079 2.10110 2.09454 2.08697 2.10156 2.02264 2.23775 2.02144 2.22118 2.04865 2.01335 2.12267 1.97676 2.17765 2.18390 1.91082 2.18810 1.94836 1.90788 1.81456 1.94922 1.94160 1.89694 1.93935 1.80564 1.89493 1.95405 1.95727 1.90586 1.91338 1.93705 1.93144 1.89292 1.89398 1.89408 1.90103 1.93512 1.93962 1.89063 1.89277 1.90354 0.05330 3.08169 1.43083 -0.73452 -2.75757 -0.02977 3.13959 -1.45288 2.73062 0.70749 1.09944 -2.10882 -2.44386 0.63107 3.06760 -0.02269 0.32224 -2.76805 -2.32649 0.90731 0.56231 -2.48709 -0.09711 3.04081 -2.98600 0.15193 0.35611 -2.84423 1.02493 -2.23404 2.98781 -0.15049 0.05077 -3.08753 -2.99096 0.17847 -0.05693 3.11251 0.03827 3.08974 -3.03699 0.01448 -3.09095 0.06688 -0.01444 -3.13979 3.04710 -0.07054 -0.00047 -3.11812 0.00030 -3.13284 3.12532 -0.00782 -0.01385 -3.13945 3.10351 -0.02209 0.01395 3.13942 -3.13614 -0.01068 3.06260 -1.12989 0.97412 -1.07868 1.01201 3.11602 1.04424 3.13493 -1.04425 -3.11495 -1.03615 1.08406 -1.10556 0.97324 3.09345 1.04383 3.12264 -1.04034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000018 0.001558 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.802428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7363 1.6865 1.3617 1.4473 1.3365 1.4637 1.23 1.2188 1.415 1.3923 1.0103 1.4153 1.3412 1.0219 1.3095 1.352 1.3942 1.3797 1.0118 1.4092 1.3983 1.3956 1.3913 1.0846 1.3917 1.0808 1.3948 1.0843 1.0841 1.5174 1.0919 1.0907 1.5144 1.0896 1.0905 1.0948 1.092 1.0925 1.0943 1.0922 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.0016 117.1739 125.7858 116.037 114.4646 128.4886 115.0604 115.0177 125.2881 128.6227 114.3358 116.0874 121.3669 119.5135 119.0117 117.8585 122.0511 119.8798 120.8609 118.558 120.5745 120.4091 119.2173 120.3592 119.82 119.7939 120.3843 120.0085 119.5748 120.4103 115.8895 128.2104 115.8221 127.2639 117.3785 115.3572 121.6207 113.2575 124.7714 125.1319 109.4776 125.3704 111.6254 109.3104 103.9662 111.6852 111.2494 108.6902 111.1047 103.4572 108.5705 111.9656 112.1446 109.2003 109.6318 110.9839 110.6646 108.454 108.5167 108.5227 108.9283 110.8749 111.1279 108.3255 108.4453 109.0634 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 3.0625 176.5725 81.9811 -42.081 -157.9963 -1.6941 179.87 -83.2873 156.4067 40.4862 62.9947 -120.82 -140.0306 36.1547 175.7549 -1.3021 18.4674 -158.5896 -133.2957 51.9884 32.2206 -142.4953 -5.5456 174.2253 -171.0671 8.7038 20.4294 -162.9406 58.683 -128.0458 171.1801 -8.6147 2.921 -176.8738 -171.3374 10.2313 -3.251 178.3177 2.2024 177.0374 -174.0016 0.8335 -177.1054 3.8269 -0.8298 -179.8976 174.5817 -4.0425 -0.0301 -178.6542 0.0168 -179.4966 179.0658 -0.4477 -0.7936 -179.8756 177.8148 -1.2672 0.8008 179.8751 -179.6886 -0.6144 175.5022 -64.7116 55.8389 -61.7828 58.0033 178.5538 59.8616 179.6478 -59.8017 -178.4837 -59.3716 62.1029 -63.3554 55.7567 177.2312 59.8058 178.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0542627458 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8368,3.0243,-.4239;-1.0533,-2.9734,-.422;1.7122,-.0324,-1.2466;2.7264,-1.2715,1.8894;.7083,.084,-3.2466;.9761,.0743,2.2929;-1.4523,1.9255,.2575;-1.2376,-.723,1.0217;-.3769,.7942,-1.3862;.7486,-1.8793,1.1189;-2.5738,1.0854,.1933;-2.4728,-.2713,.534;-3.8169,1.6022,-.1568;-3.596,-1.0862,.4789;-4.9378,.7884,-.2005;-4.8229,-.5606,.103;-.3445,1.8026,-.562;-.5377,-1.7811,.6163;.6869,.313,-2.0488;1.4564,-.927,1.8069;2.8698,-.6147,-1.8388;3.6357,-.3364,2.5036;3.7975,.4171,-2.4421;4.0502,.7596,1.5504;-3.8945,2.6519,-.4129;-3.5148,-2.1279,.753;-1.5951,2.8462,.6427;-.7236,-.0409,1.5778;-5.8955,1.2069,-.4817;-5.6915,-1.2051,.0685;1.2668,-2.6717,.7635;2.5902,-1.3677,-2.5785;3.3696,-1.1361,-1.0219;4.4919,-.9455,2.788;3.1959,.0684,3.4155;4.7141,-.0716,-2.7757;3.354,.9145,-3.3043;4.073,1.1799,-1.7127;4.7649,1.4098,2.0572;4.5451,.3534,.6676;3.2116,1.3781,1.2297; 0.000000 6.288442 0.000000 3.284249 4.120373 0.000000 5.232180 4.746042 3.521088 0.000000 4.077889 4.519905 2.240892 5.682299 0.000000 4.012850 4.558245 3.616742 2.244388 5.545981 0.000000 2.628953 4.961830 4.013624 5.508618 4.509722 3.669743 0.000000 4.520503 2.680009 3.784602 4.094738 4.759854 2.674375 2.764874 0.000000 2.715202 3.947402 2.251033 4.962568 2.267841 3.985582 2.266691 2.973329 0.000000 5.141287 2.611205 3.151958 2.207842 4.786839 2.290498 4.479062 2.300317 3.832732 0.000000 3.971462 4.377658 4.657510 6.043455 4.858800 4.246483 1.402775 2.396200 2.721399 4.547981 0.000000 4.767824 3.198469 4.554343 5.465271 4.953687 3.886969 2.438020 1.402727 3.035704 3.647646 1.402434 0.000000 4.873378 5.351957 5.867682 7.433618 5.685828 5.595370 2.422256 3.667129 3.741310 5.881441 1.390985 2.406997 0.000000 6.112354 3.292157 5.680213 6.480429 5.811728 5.053866 3.703370 2.447139 4.168607 4.462513 2.417063 1.388735 2.771387 0.000000 6.196355 5.412015 6.781653 8.206746 6.453982 6.457687 3.694805 4.179677 4.712524 6.418168 2.414901 2.781849 1.385889 2.403435 0.000000 6.720183 4.506359 6.693881 7.790263 6.498454 6.231173 4.191119 3.704692 4.880587 5.814880 2.788485 2.406711 2.399425 1.386711 1.387496 0.000000 1.704971 4.830342 2.840037 4.988940 3.356954 3.589071 1.383392 3.111969 1.302809 4.192423 2.460648 3.167371 3.501651 4.472267 4.717828 5.107162 0.000000 5.105195 1.662970 3.404439 3.540395 4.466913 2.923195 3.834593 1.331865 3.266219 1.384466 3.541389 2.455841 4.774673 3.139281 5.160533 4.485145 3.777401 0.000000 3.164449 4.058974 1.346905 4.709511 1.219679 4.357867 3.534832 3.768949 1.342489 3.852823 4.031851 4.122661 5.052263 5.166289 5.939686 5.979260 2.343788 3.603851 0.000000 4.579706 3.931218 3.192124 1.318409 5.207720 1.212226 4.358702 2.813553 4.064492 1.371541 4.785015 4.182041 6.169339 5.226458 6.918019 6.516728 4.038081 2.474565 4.122707 0.000000 4.401960 4.791807 1.424733 3.788241 2.672552 4.596849 5.433883 5.006458 3.568065 3.853072 6.054129 5.855919 7.242581 6.884810 8.100121 7.934195 4.219635 4.358741 2.381164 3.922514 0.000000 5.262937 6.123676 4.225627 1.441700 6.466170 2.699292 6.004034 5.108265 5.701746 3.554286 6.776174 6.418523 8.147143 7.547081 9.059913 8.795491 5.460303 4.802693 5.462743 2.362900 4.418137 0.000000 4.431301 6.253593 2.445425 4.770816 3.209626 5.522504 6.092898 6.216957 4.322413 5.220176 6.927203 6.974885 8.037782 8.090558 9.026048 9.041351 4.755091 5.742848 3.137148 5.034087 1.513104 5.005409 0.000000 4.399195 6.623504 3.730445 2.447969 5.885214 3.235837 5.771311 5.517081 5.312634 4.248517 6.769423 6.681730 8.094111 7.938443 9.156992 9.086769 4.986303 5.326901 4.946245 3.104509 3.842917 1.510489 4.015101 0.000000 4.745933 6.302087 6.271799 8.033044 5.984104 6.139119 2.634705 4.528485 4.095336 6.666069 2.136782 3.385708 1.083277 3.854619 2.146171 3.383491 3.653240 5.655025 5.397757 6.809495 7.645898 8.610449 8.263140 8.399631 0.000000 6.845882 2.855587 5.975849 6.401333 6.222848 5.233489 4.574853 2.689149 4.791768 4.286303 3.394637 2.140202 3.851290 1.080153 3.382160 2.142445 5.218118 3.000376 5.609120 5.221683 7.054783 7.576499 8.375929 8.136468 4.934548 0.000000 2.661502 5.940914 4.774288 6.097908 5.297382 4.125238 1.008222 3.606983 3.132297 5.296171 2.064053 3.240513 2.668862 4.415207 4.014835 4.723960 2.025943 4.746643 4.343843 4.990426 6.170174 6.399425 6.670630 6.086635 2.537611 5.332776 0.000000 3.979573 3.564741 3.729632 3.676107 5.033972 1.847628 2.478079 1.019175 3.098868 2.399493 2.570707 2.049980 3.908552 3.248203 4.648622 4.387410 2.849721 1.996846 3.907307 2.364377 4.991450 4.466282 6.067141 4.840503 4.611817 3.581428 3.157372 0.000000 6.973544 6.397294 7.745865 9.279102 7.246804 7.496736 4.561291 5.261267 5.607462 7.498727 3.391797 3.864144 2.140751 3.386604 1.082314 2.148555 5.583500 6.232215 6.825195 7.990177 9.054897 10.106322 9.920829 10.161046 2.469187 4.279365 4.737649 5.705037 0.000000 7.794118 4.988022 7.610477 8.612817 7.321831 7.144372 5.273244 4.580190 5.861579 6.559948 3.870607 3.383546 3.383173 2.138632 2.148135 1.082138 6.167186 5.214780 6.889960 7.361546 8.791031 9.678866 9.948711 10.047692 4.282182 2.461324 5.789875 5.321025 2.482306 0.000000 5.834327 2.622829 3.347359 2.314878 4.897655 3.156598 5.365035 3.183736 4.397232 1.011343 5.402860 4.449652 6.704970 5.122633 7.169318 6.479014 4.936877 2.017646 4.141733 2.041728 3.684095 3.754111 5.120714 4.487779 7.507587 4.812425 6.217085 3.397934 8.239717 7.145057 0.000000 5.196705 4.528116 2.080351 4.470981 2.468857 5.330539 5.935386 5.294220 3.859896 4.162184 6.353493 6.043487 7.465554 6.906213 8.183797 7.924382 4.767514 4.490105 2.593777 4.550988 1.091955 5.290019 2.159140 4.868704 7.930801 6.996238 6.756431 5.478697 9.112195 8.695930 3.823713 0.000000 4.907348 4.826796 2.003981 2.984506 3.677132 4.263964 5.853296 5.057025 4.230342 3.464799 6.460368 6.107642 7.739025 7.125663 8.566961 8.289438 4.758421 4.285633 3.217439 3.421414 1.090436 3.624783 2.147776 3.266961 8.215112 7.178388 6.578638 4.971150 9.572110 9.126784 3.157131 1.756243 0.000000 6.279753 6.720571 4.983789 2.007720 7.196675 3.694002 7.069592 5.999724 6.644997 4.203592 7.796216 7.351369 9.175934 8.412235 10.042764 9.701707 6.493458 5.541772 6.281450 3.190135 4.913985 1.088560 5.449110 2.152639 9.670521 8.345469 7.485340 5.429947 11.100565 10.543477 4.180918 5.709123 3.976257 0.000000 5.389319 6.483461 4.893572 2.084464 7.111488 2.487552 5.918464 5.100310 6.029034 3.880379 6.686337 6.368177 8.018318 7.489128 8.930400 8.698867 5.600274 5.019585 6.017855 2.569904 5.308547 1.090363 5.898809 2.164809 8.462057 7.546310 6.193443 4.330362 9.956891 9.581800 4.273552 6.193376 4.601255 1.761038 0.000000 5.490848 6.871924 3.369176 5.210872 4.036456 6.299515 7.156327 7.089943 5.347820 5.844682 7.954098 7.914950 9.079533 8.982212 10.026558 9.974035 5.831208 6.481441 4.110358 5.687209 2.138756 5.394771 1.091019 4.454901 9.333230 9.186667 7.746343 6.965803 10.929883 10.846724 5.583017 2.495955 2.452876 5.636210 6.376170 0.000000 4.368566 6.545793 2.797551 5.669784 2.773580 6.139094 6.067013 6.517531 4.196818 5.844440 6.884872 7.077482 7.861349 8.161992 8.854609 8.980401 4.689135 6.146726 3.008564 5.754693 2.172702 5.947739 1.089676 4.906777 7.994983 8.538019 6.618494 6.432289 9.675056 9.883796 5.810676 2.513614 3.068344 6.470701 6.774754 1.761210 0.000000 3.941580 6.722687 2.694483 4.560410 3.856833 5.182413 5.913223 6.268991 4.478528 5.331757 6.915344 7.071187 8.052885 8.291681 9.145225 9.244641 4.607198 5.953978 3.511442 4.865508 2.164271 4.501924 1.090726 3.290092 8.205957 8.636869 6.360211 5.943478 10.044306 10.208147 5.370378 3.072182 2.517097 4.994841 5.320107 1.762727 1.766533 0.000000 4.918588 7.694824 4.723740 3.372405 6.807658 4.024135 6.492908 6.453755 6.218863 5.275307 7.578632 7.584906 8.864800 8.867086 9.981253 9.981325 5.755003 6.354150 5.890026 4.058245 4.782099 2.126890 4.707979 1.091106 9.090068 9.097765 6.671819 5.697168 10.960456 10.960307 5.528957 5.825252 4.231913 2.481103 2.471068 5.055075 5.566118 3.839745 0.000000 4.698571 6.602799 3.440678 2.727751 5.487713 3.931484 6.213517 5.892656 5.351516 4.427371 7.172116 7.046932 8.494754 8.269532 9.532480 9.429388 5.245952 5.512997 4.718730 3.532316 3.166354 2.161846 3.198983 1.090441 8.813474 8.433607 6.626938 5.361227 10.538303 10.371855 4.461823 4.161882 2.540622 2.487114 3.074485 3.473544 4.184463 2.563554 1.759313 0.000000 3.329292 6.312881 3.220157 2.773218 5.289466 2.797722 4.795440 4.924713 4.478975 4.085165 5.884753 5.959600 7.167363 7.278677 8.294904 8.341489 4.004487 4.940992 4.272829 2.954180 3.674697 2.177629 3.840453 1.090265 7.403865 7.600188 5.060033 4.197627 9.268089 9.342669 4.516671 4.735782 3.378712 3.076731 2.548229 4.516892 4.559875 3.072308 1.760267 1.773156 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.8117,2.7408,-1.3064;1.1278,-2.2745,1.9539;-1.6432,.6484,1.0846;-2.7162,-2.1086,-.8247;-.5962,1.8427,2.6655;-.9867,-1.2173,-1.9434;1.4708,1.4364,-1.322;1.2613,-1.1935,-.4948;.4416,1.4041,.6973;-.7169,-2.2014,.1073;2.6004,.7648,-.8314;2.5032,-.5544,-.3655;3.8465,1.3825,-.8529;3.6341,-1.2099,.1036;4.975,.7217,-.3939;4.8646,-.5705,.0992;.3825,1.7913,-.5452;.5793,-1.8493,.4427;-.6033,1.3734,1.5397;-1.4477,-1.7824,-.9751;-2.7825,.495,1.9262;-3.6467,-1.6621,-1.8314;-3.7052,1.6934,1.8822;-4.0491,-.2201,-1.6308;3.9211,2.3991,-1.2196;3.5555,-2.2296,.4511;1.5973,1.9914,-2.1541;.7294,-.9282,-1.3227;5.9351,1.2208,-.412;5.7391,-1.0938,.4631;-1.2204,-2.664,.8524;-2.4803,.2731,2.9518;-3.2959,-.3877,1.5438;-4.5039,-2.3226,-1.7132;-3.2307,-1.8294,-2.8253;-4.6101,1.4743,2.4509;-3.2468,2.5813,2.317;-4.0031,1.9292,.8598;-4.7802,.0468,-2.3954;-4.5209,-.0698,-.6593;-3.2088,.4683,-1.7236; 0.2938702 0.1699401 0.1528427 -88.78924 -88.75679 -19.17426 -19.13768 -19.11702 -19.07782 -14.36297 -14.34990 -14.32108 -14.26341 -10.33909 -10.29328 -10.29213 -10.24965 -10.22155 -10.21235 -10.20807 -10.20363 -10.16771 -10.16652 -10.16593 -10.16476 -10.14875 -10.14193 -7.87791 -7.84485 -5.84201 -5.83632 -5.83292 -5.80908 -5.80265 -5.80059 -1.13587 -1.09063 -1.04324 -1.00142 -0.99485 -0.96318 -0.93170 -0.88128 -0.84362 -0.78579 -0.75648 -0.75291 -0.74358 -0.73370 -0.68718 -0.67004 -0.64818 -0.63993 -0.61285 -0.60447 -0.60041 -0.57574 -0.55916 -0.54261 -0.53353 -0.52802 -0.50673 -0.50175 -0.49366 -0.47506 -0.46771 -0.45988 -0.45573 -0.45043 -0.44765 -0.43274 -0.42734 -0.42472 -0.40598 -0.39667 -0.39236 -0.38399 -0.37956 -0.37413 -0.37163 -0.36716 -0.36086 -0.35852 -0.35313 -0.34735 -0.33888 -0.32228 -0.31626 -0.30739 -0.29901 -0.28412 -0.27614 -0.26182 -0.25130 -0.24857 -0.22773 -0.21763 -0.21360 -0.18957 -0.18567 -0.03725 -0.01453 0.00125 0.01194 0.01909 0.02053 0.02134 0.02828 0.03343 0.03700 0.03932 0.04676 0.04820 0.05103 0.05452 0.05904 0.05968 0.06332 0.06492 0.06737 0.07546 0.07701 0.07892 0.08283 0.08643 0.09191 0.09387 0.09589 0.09947 0.10489 0.11037 0.11280 0.11507 0.11835 0.11900 0.12377 0.12647 0.12977 0.13308 0.13680 0.14014 0.14080 0.14494 0.14752 0.14982 0.15440 0.15606 0.15970 0.16136 0.16334 0.16627 0.16802 0.17460 0.17601 0.17927 0.18557 0.18964 0.19047 0.19376 0.19769 0.20054 0.20215 0.20433 0.20842 0.21065 0.21413 0.21678 0.21835 0.22054 0.22294 0.22538 0.22771 0.23064 0.23346 0.23521 0.24203 0.24471 0.24681 0.24987 0.25285 0.25536 0.25624 0.25964 0.26295 0.26334 0.26981 0.27002 0.27311 0.28162 0.28381 0.28677 0.28941 0.29278 0.29399 0.29426 0.29981 0.30488 0.30640 0.30783 0.30971 0.31589 0.31851 0.31954 0.32246 0.32612 0.33350 0.33677 0.33937 0.34343 0.34742 0.34833 0.35416 0.35778 0.36294 0.36368 0.37079 0.37304 0.37536 0.38132 0.38414 0.38683 0.39134 0.39469 0.39979 0.40212 0.40753 0.41058 0.41393 0.41585 0.42100 0.42973 0.43356 0.43697 0.43989 0.44915 0.45089 0.46083 0.46691 0.47392 0.47936 0.48463 0.49184 0.49431 0.51462 0.51572 0.52095 0.52666 0.53379 0.53640 0.54730 0.55277 0.55768 0.57071 0.57306 0.57632 0.57693 0.58386 0.58949 0.59243 0.60261 0.60948 0.61791 0.62517 0.62931 0.63416 0.64344 0.64836 0.65706 0.66536 0.67171 0.67479 0.68216 0.68709 0.69629 0.69806 0.70938 0.71015 0.71368 0.71633 0.72446 0.73208 0.73389 0.73739 0.73944 0.74279 0.74772 0.74918 0.75186 0.76072 0.76296 0.76731 0.77192 0.77736 0.78645 0.79366 0.80654 0.81088 0.81533 0.81708 0.82250 0.83074 0.83982 0.84087 0.84975 0.86122 0.86372 0.87254 0.88381 0.88878 0.89429 0.89673 0.91307 0.91887 0.92210 0.93122 0.93842 0.94528 0.94848 0.95434 0.95981 0.96420 0.97032 0.98084 0.99054 0.99841 1.00446 1.00484 1.01933 1.02588 1.04163 1.04701 1.05003 1.05849 1.06262 1.06780 1.07769 1.08100 1.08658 1.09272 1.10244 1.11344 1.11690 1.12612 1.13198 1.13950 1.14968 1.15353 1.17710 1.18441 1.19034 1.21215 1.21623 1.22878 1.24399 1.25071 1.25577 1.26582 1.27026 1.27268 1.28196 1.30590 1.31015 1.31506 1.31763 1.32903 1.34240 1.35474 1.36620 1.37087 1.37498 1.39419 1.39810 1.40983 1.42489 1.43758 1.44395 1.45042 1.48612 1.49094 1.49819 1.50763 1.51804 1.52406 1.52935 1.54282 1.55116 1.55607 1.56482 1.57919 1.58489 1.58962 1.59177 1.60059 1.60984 1.61432 1.62554 1.63012 1.64007 1.64367 1.65136 1.66190 1.66471 1.67103 1.68221 1.68615 1.69617 1.69934 1.70718 1.71720 1.72800 1.73900 1.74638 1.75418 1.76214 1.76520 1.77350 1.77686 1.79055 1.79559 1.80360 1.81845 1.82168 1.82783 1.83807 1.84115 1.85363 1.86368 1.86666 1.87363 1.88010 1.88874 1.90605 1.90884 1.92166 1.92483 1.93242 1.93688 1.94139 1.94814 1.96189 1.96501 1.98114 1.98639 2.00749 2.01125 2.01706 2.02598 2.03587 2.04164 2.05359 2.06303 2.07618 2.08326 2.09155 2.09734 2.11225 2.13287 2.14982 2.15447 2.16878 2.17841 2.19569 2.22028 2.22237 2.24278 2.24670 2.28792 2.29053 2.30643 2.32718 2.33626 2.35138 2.35803 2.36533 2.38921 2.40572 2.41670 2.41883 2.44321 2.48196 2.48402 2.49680 2.50318 2.51736 2.52903 2.53336 2.53621 2.54633 2.54962 2.58491 2.59800 2.60872 2.61552 2.62737 2.63780 2.64639 2.66293 2.67045 2.68682 2.69447 2.69741 2.70355 2.71391 2.72024 2.73110 2.73306 2.73892 2.74781 2.75730 2.76322 2.76767 2.77656 2.78043 2.79084 2.80801 2.81803 2.82455 2.83081 2.84271 2.85069 2.85695 2.86532 2.88519 2.88701 2.89320 2.91221 2.91790 2.93595 2.94705 2.96321 2.96898 2.98748 3.00193 3.01263 3.01830 3.03112 3.07186 3.08339 3.09314 3.10396 3.11740 3.12856 3.14098 3.14635 3.16631 3.17297 3.22418 3.23485 3.24576 3.25951 3.28508 3.29386 3.32000 3.34468 3.37697 3.38499 3.39141 3.40366 3.40603 3.42648 3.46299 3.47169 3.47925 3.51863 3.55367 3.56323 3.62194 3.63873 3.65659 3.67847 3.71132 3.83066 3.83615 3.83934 3.84416 3.85427 3.88530 3.89765 3.92688 3.95831 3.96706 3.96972 4.01942 4.03880 4.06599 4.09371 4.10100 4.14066 4.14893 4.16471 4.19396 4.22251 4.27785 4.30390 4.39607 4.67370 4.81995 4.82945 4.87692 4.90457 5.00452 5.08786 5.13608 5.14393 5.16591 5.17091 5.24309 5.25299 5.30243 5.44895 5.50286 5.72924 5.75626 5.92753 5.94439 8.07767 8.08866 17.41236 17.44914 17.46161 17.48961 17.62622 17.63110 23.62945 23.78553 23.85265 23.85841 23.89374 23.91024 23.95802 23.97882 23.98819 24.00529 24.02626 24.08577 24.12643 24.22581 35.59802 35.65689 35.68350 35.74446 49.91735 49.96437 50.04855 50.06576 189.26795 189.27430 1-A. -2.0640 -9.1330 -5.5476 10.8833 -134.9713 -191.2525 -187.2066 18.9113 -7.7737 1.9540 36.1722 -20.1091 -16.0631 18.9113 -7.7737 1.9540 -54.3551 -88.1769 -49.4846 4.7484 -14.2845 -19.0846 -34.0987 -35.3466 -21.9909 -21.0623 -5695.1783 -3198.6886 -2188.7442 179.9229 106.2112 176.6752 128.6424 -3.5815 7.6545 -1481.4208 -1357.0744 -950.3281 13.0540 -42.1797 93.0631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; 0.000000 6.477395 0.000000 3.386058 4.209749 0.000000 5.511129 4.782277 3.490328 0.000000 4.090754 4.674832 2.263495 5.670389 0.000000 4.100212 4.618327 3.423124 2.268634 5.443761 0.000000 2.657923 5.074695 4.041941 5.714090 4.551132 3.799093 0.000000 4.569212 2.717033 3.683204 4.134665 4.746014 2.713745 2.807761 0.000000 2.746366 4.073067 2.266223 5.057943 2.288592 3.967460 2.289513 2.956291 0.000000 5.302107 2.636434 3.078582 2.217989 4.766584 2.309968 4.594781 2.311720 3.868407 0.000000 4.025104 4.450985 4.689812 6.178117 4.967143 4.340001 1.414968 2.419247 2.790451 4.615059 0.000000 4.826853 3.253775 4.550356 5.534598 5.054627 3.943047 2.462436 1.415311 3.095019 3.679524 1.409159 0.000000 4.937313 5.421887 5.947440 7.571615 5.868473 5.694017 2.430367 3.695895 3.854325 5.948186 1.398282 2.419125 0.000000 6.188424 3.333613 5.715449 6.507040 5.997574 5.088559 3.730276 2.459101 4.276994 4.470520 2.427526 1.395596 2.782655 0.000000 6.273982 5.469230 6.877313 8.305071 6.696649 6.536844 3.710852 4.207022 4.854570 6.464591 2.426229 2.795677 1.391263 2.413208 0.000000 6.805423 4.550638 6.774120 7.838905 6.747690 6.281925 4.215989 3.724893 5.024414 5.835634 2.802113 2.418794 2.410569 1.391659 1.394753 0.000000 1.736312 4.966403 2.884366 5.180661 3.375006 3.646907 1.392337 3.123855 1.309533 4.293634 2.498962 3.204135 3.560807 4.533158 4.791816 5.184431 0.000000 5.239065 1.686536 3.369438 3.571247 4.498547 2.962815 3.925494 1.341167 3.312705 1.394189 3.592657 2.482844 4.824755 3.148896 5.197365 4.504799 3.862807 0.000000 3.204956 4.190626 1.361659 4.730055 1.230046 4.253313 3.564695 3.724974 1.351970 3.836184 4.104184 4.178805 5.182046 5.283624 6.106589 6.145098 2.363945 3.621153 0.000000 4.754589 3.972640 3.069521 1.336511 5.151287 1.218847 4.507088 2.838112 4.095850 1.379682 4.879583 4.229473 6.265948 5.244068 6.987725 6.551676 4.153834 2.499718 4.076588 0.000000 4.518325 4.876738 1.447342 3.659878 2.696664 4.372217 5.484725 4.916740 3.602160 3.744972 6.110015 5.871008 7.351959 6.941162 8.228616 8.043542 4.282993 4.316183 2.408208 3.747752 0.000000 5.621765 6.194203 4.253840 1.463671 6.509688 2.723732 6.270272 5.174110 5.857016 3.584828 6.961771 6.520945 8.341072 7.598118 9.203543 8.875055 5.717345 4.861177 5.541482 2.390685 4.341720 0.000000 4.496772 6.348945 2.452770 4.614339 3.237264 5.245367 6.122372 6.114032 4.346776 5.104982 6.980794 6.986082 8.160404 8.153625 9.176526 9.169310 4.792241 5.698087 3.156359 4.832788 1.517406 4.877779 0.000000 4.870665 6.766793 3.817957 2.456007 5.971308 3.269597 6.142767 5.650888 5.553761 4.307834 7.069609 6.885395 8.422024 8.106054 9.442055 9.301525 5.345621 5.445876 5.087810 3.142923 3.774410 1.514392 3.865292 0.000000 4.796517 6.374126 6.359424 8.197433 6.152589 6.248807 2.629647 4.555924 4.193953 6.742028 2.140471 3.396365 1.084622 3.867191 2.155723 3.398142 3.701012 5.708858 5.520091 6.921587 7.766132 8.843012 8.400816 8.771956 0.000000 6.916718 2.874149 5.986528 6.370711 6.396198 5.233646 4.599956 2.687520 4.885195 4.259022 3.402729 2.142020 3.863127 1.080772 3.394868 2.150616 5.270762 2.982186 5.709896 5.196694 7.082042 7.558888 8.408332 8.229021 4.947661 0.000000 2.675778 6.058143 4.812748 6.350845 5.327590 4.304343 1.010283 3.671165 3.150121 5.439197 2.068281 3.265566 2.647552 4.430494 3.999006 4.724125 2.030850 4.853351 4.370588 5.179495 6.231214 6.724475 6.705779 6.520245 2.496203 5.350782 0.000000 3.963363 3.595005 3.522743 3.709011 4.917212 1.880222 2.507585 1.021893 2.999886 2.399401 2.596335 2.067025 3.946876 3.270337 4.689234 4.420514 2.797193 2.000546 3.762663 2.376728 4.799086 4.523868 5.845533 4.942467 4.647745 3.589943 3.231181 0.000000 7.053291 6.452109 7.860550 9.383152 7.516649 7.580715 4.575995 5.290887 5.759359 7.547018 3.404872 3.879971 2.147201 3.398091 1.084304 2.156600 5.661943 6.269817 7.011095 8.063998 9.207469 10.259357 10.104354 10.464942 2.481757 4.294885 4.715141 5.749779 0.000000 7.885115 5.021657 7.701201 8.636227 7.602714 7.183259 5.299948 4.599448 6.016846 6.567843 3.886170 3.397140 3.396042 2.145033 2.156685 1.084077 6.250557 5.226202 7.074530 7.380026 8.913448 9.727022 10.095581 10.236881 4.299611 2.473066 5.789464 5.354295 2.491958 0.000000 6.024953 2.650696 3.331162 2.298088 4.906823 3.165595 5.490578 3.200129 4.459755 1.011835 5.478933 4.490662 6.781837 5.141552 7.226157 6.510315 5.060295 2.032293 4.163385 2.038406 3.618697 3.761316 5.050749 4.513270 7.594070 4.796040 6.367220 3.397806 8.298254 7.162756 0.000000 5.262373 4.620193 2.081366 4.356135 2.446311 5.137766 5.957184 5.211497 3.856677 4.066203 6.393596 6.061096 7.559589 6.980886 8.312329 8.049508 4.790775 4.451890 2.580596 4.400496 1.091851 5.223345 2.172335 4.798108 8.024754 7.055431 6.782581 5.299097 9.264122 8.843737 3.768651 0.000000 5.054661 4.849153 2.011597 2.800419 3.691931 4.007679 5.890965 4.926083 4.249193 3.308824 6.473887 6.068127 7.793412 7.105079 8.621740 8.314769 4.821073 4.193696 3.232265 3.198760 1.090736 3.506418 2.166086 3.154841 8.288940 7.121332 6.636694 4.754193 9.647018 9.155098 3.043954 1.773445 0.000000 6.672876 6.753438 5.064241 2.017918 7.276559 3.708233 7.326282 6.035296 6.813120 4.211489 7.957373 7.419279 9.342110 8.415183 10.146590 9.731394 6.760838 5.568996 6.394016 3.203743 4.909593 1.089649 5.417177 2.171450 9.883435 8.271246 7.803075 5.465248 11.212812 10.533283 4.168720 5.703548 3.943956 0.000000 5.642190 6.482951 4.821476 2.085229 7.076597 2.459574 6.092161 5.089869 6.086716 3.854266 6.776664 6.378692 8.112107 7.443573 8.969620 8.675030 5.754268 5.006098 6.003778 2.544715 5.164819 1.090504 5.705515 2.174303 8.596296 7.437689 6.436065 4.326590 10.003416 9.525359 4.237034 6.066569 4.425115 1.777107 0.000000 5.566568 6.970669 3.389651 5.048020 4.046843 6.039555 7.195976 7.001052 5.374178 5.740232 8.014075 7.935074 9.205243 9.052714 10.180839 10.107705 5.876568 6.446405 4.127516 5.497047 2.148829 5.247675 1.094825 4.249409 9.472522 9.227787 7.792429 6.764092 11.116904 11.000190 5.519220 2.518223 2.499006 5.588200 6.182454 0.000000 4.324903 6.641477 2.764119 5.516821 2.770635 5.845834 6.038323 6.392424 4.170067 5.718866 6.909093 7.072601 7.967881 8.230059 9.008341 9.120969 4.654276 6.088492 2.980408 5.546080 2.163699 5.827592 1.091951 4.780533 8.109940 8.584107 6.585071 6.179696 9.867870 10.054618 5.735535 2.513452 3.074572 6.442484 6.578020 1.774219 0.000000 4.038140 6.786976 2.691923 4.384487 3.899068 4.860055 5.941706 6.137085 4.508545 5.191806 6.953653 7.051597 8.159772 8.309963 9.265487 9.328795 4.654637 5.882587 3.537683 4.633343 2.160140 4.348925 1.092527 3.122769 8.340298 8.615042 6.402533 5.692992 10.198719 10.303305 5.277339 3.076920 2.512973 4.952229 5.092293 1.775385 1.773118 0.000000 5.390313 7.832806 4.813816 3.391857 6.901166 4.050057 6.860169 6.576600 6.455860 5.330901 7.873036 7.776652 9.191354 9.019727 10.260273 10.183233 6.107229 6.464687 6.032937 4.094066 4.738246 2.136823 4.584652 1.094299 9.469299 9.172355 7.111196 5.791414 11.261139 11.134265 5.556206 5.775325 4.160127 2.517733 2.498076 4.874270 5.458871 3.705900 0.000000 5.234247 6.767124 3.631115 2.719163 5.640340 3.965331 6.619520 6.043498 5.653167 4.491512 7.509440 7.282552 8.867364 8.474225 9.865269 9.688779 5.659490 5.648123 4.937448 3.569264 3.184855 2.159833 3.153405 1.092152 9.232639 8.558863 7.087069 5.468283 10.893622 10.607048 4.488634 4.150310 2.514801 2.498673 3.078982 3.332174 4.167928 2.548851 1.772520 0.000000 3.787064 6.447017 3.213932 2.743689 5.314038 2.801233 5.175070 5.054344 4.690396 4.114979 6.198651 6.173384 7.516349 7.466399 8.606335 8.583537 4.352928 5.046176 4.353219 2.954714 3.502333 2.162221 3.570117 1.091141 7.796566 7.714251 5.507527 4.288911 9.601243 9.564068 4.509959 4.575806 3.161251 3.077707 2.528350 4.207927 4.317366 2.758371 1.773038 1.778154 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.653,3.0015,-1.1416;1.1238,-2.4568,1.8596;-1.6433,.6077,1.0389;-2.7765,-2.0775,-.8815;-.7063,1.7511,2.753;-1.0776,-.9998,-1.9298;1.5977,1.5879,-1.1684;1.2261,-1.1138,-.5001;.459,1.4224,.811;-.7603,-2.1666,.0384;2.6907,.7964,-.7429;2.5208,-.5547,-.3804;3.9797,1.3382,-.7555;3.6296,-1.3238,-.0246;5.0816,.5668,-.4002;4.9042,-.765,-.0259;.4846,1.9191,-.4004;.5546,-1.8617,.3878;-.6376,1.3366,1.597;-1.5091,-1.6736,-1.0103;-2.8385,.386,1.8245;-3.7239,-1.6444,-1.9097;-3.7811,1.5731,1.756;-4.2455,-.2526,-1.6191;4.1018,2.3793,-1.034;3.4898,-2.3647,.2304;1.7796,2.2194,-1.9357;.6603,-.736,-1.2626;6.0725,1.0069,-.4082;5.7563,-1.3754,.2509;-1.268,-2.6888,.7408;-2.5564,.1537,2.8534;-3.2872,-.5015,1.3763;-4.513,-2.3941,-1.8594;-3.2332,-1.7048,-2.8817;-4.7059,1.34,2.2935;-3.3301,2.4573,2.2113;-4.0321,1.8067,.7186;-4.9688,.024,-2.3924;-4.7491,-.2201,-.6505;-3.4367,.4797,-1.6251; 0.2896538 0.1664868 0.1459750 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= 663 662 663 663 663 MxSgAt= 41 MxSgA2= 41. 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= 646 RedAO= T EigKep= 3.09D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.51D-07 NBFU= 644 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. 1 -8.12051265e-01 -3.59319224e+00 -2.18258472e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011271207 0.012293765 0.000982807 -0.003882048 -0.011931815 -0.010292690 0.001662604 -0.001035298 0.011164461 0.008905285 -0.010089660 -0.003530403 0.000608241 -0.003354970 -0.018434161 -0.004246226 0.012219342 0.005988293 -0.000124498 0.004896062 0.005352620 0.000170640 0.003303059 0.004349553 -0.005400041 -0.004366097 -0.003072781 0.003072293 -0.005198795 -0.000403394 -0.004453676 -0.001405376 0.000721293 -0.003952782 0.000675661 -0.000695463 -0.001404042 0.005103692 -0.001240001 -0.001229998 -0.004731329 0.001431358 -0.003971537 0.002057082 -0.001330754 -0.003548722 -0.003221613 0.000399660 -0.004338321 -0.001426109 0.001546972 0.000968619 0.001062691 0.002465288 -0.002727819 0.001367548 0.004786785 -0.004509010 -0.001521301 -0.001508598 0.010115085 -0.006723548 -0.002753790 0.008319587 0.005453301 0.006286464 0.002503965 0.003055329 -0.001469613 0.001276502 0.003164518 -0.002542016 0.000612145 0.001065257 -0.000311165 0.000568960 -0.000179301 0.000424232 -0.000560383 0.001588566 0.000368761 0.002299904 0.001241802 0.000024992 -0.001301870 0.000550397 -0.000472003 -0.001185071 -0.000921147 -0.000122941 0.001833390 0.000452829 0.000209170 -0.002752942 0.000530139 -0.000699052 -0.000640520 0.000260915 0.002158974 0.000309244 -0.001890920 -0.000280674 -0.002857315 -0.000411704 -0.000274371 0.002169081 -0.001677573 -0.000801818 -0.002194336 0.000367318 -0.000759802 -0.000696951 0.000796546 0.001909272 0.001623737 0.001165386 0.001673495 -0.000231276 -0.001531498 -0.001171311 -0.002081105 -0.001053153 -0.000077651 0.018434161 0.004261247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1860.64645878682 -1860.64646303256 -0.000004245736 -1860.64646301818 0.000000014374 -1860.64646309389 -0.000000075707 -1860.64646309989 -0.000000005996 -1860.64646310012 -0.000000000236 -1860.64646310005 0.000000000071 -1860.64646310022 -0.000000000167 -1860.64646310008 0.000000000138 -1860.64646310 9 1.855211265971e+03 -9.483781429543e+03 3.228695436013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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) PT136421.100S 2024-10-30T22:49:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.783875 -0.461485 0.065930 -0.093001 -0.403893 -0.303922 -0.186190 0.092423 -0.095895 -0.142850 0.159251 0.354178 -0.262079 -0.080078 -0.275058 -0.429670 -0.337082 -0.069398 0.148483 -0.031306 -0.187432 -0.083533 -0.478371 -0.469475 0.156760 0.163512 0.357076 0.328626 0.155955 0.154923 0.337998 0.176870 0.171308 0.181464 0.186409 0.152519 0.165413 0.158250 0.161066 0.157312 0.188865 -1.00000 -88.79269 -88.75958 -19.17299 -19.13852 -19.11924 -19.08140 -14.36505 -14.35462 -14.32581 -14.26905 -10.34150 -10.29841 -10.29745 -10.25560 -10.22318 -10.21766 -10.21375 -10.20532 -10.17123 -10.16995 -10.16935 -10.16794 -10.15167 -10.14401 -7.88049 -7.84672 -5.84478 -5.83887 -5.83551 -5.81118 -5.80446 -5.80250 -1.12609 -1.08246 -1.03729 -0.99765 -0.99061 -0.95889 -0.92832 -0.87972 -0.84211 -0.78209 -0.75481 -0.75183 -0.74280 -0.73111 -0.68377 -0.66585 -0.64485 -0.63821 -0.61191 -0.60288 -0.59922 -0.57568 -0.55746 -0.54077 -0.53223 -0.52582 -0.50492 -0.50106 -0.48949 -0.47281 -0.46490 -0.45860 -0.45454 -0.44866 -0.44707 -0.43325 -0.42731 -0.42329 -0.40646 -0.39619 -0.39293 -0.38456 -0.37932 -0.37473 -0.37196 -0.36683 -0.36044 -0.35834 -0.35326 -0.34820 -0.34176 -0.32481 -0.31526 -0.30634 -0.30159 -0.28444 -0.27811 -0.26498 -0.25162 -0.24832 -0.22739 -0.21822 -0.21505 -0.19000 -0.18642 -0.04159 -0.01735 -0.00106 0.01171 0.01762 0.01984 0.02107 0.02829 0.03265 0.03629 0.03862 0.04537 0.04761 0.04946 0.05256 0.05710 0.05899 0.06161 0.06225 0.06659 0.07179 0.07508 0.07671 0.08210 0.08613 0.09098 0.09304 0.09517 0.09689 0.10445 0.10708 0.10915 0.11211 0.11666 0.11991 0.12030 0.12527 0.12894 0.13188 0.13417 0.13738 0.13909 0.14171 0.14525 0.14785 0.15088 0.15339 0.15796 0.15870 0.16162 0.16289 0.16810 0.16988 0.17381 0.17684 0.18325 0.18424 0.18818 0.18934 0.19584 0.19878 0.19992 0.20334 0.20604 0.20968 0.21158 0.21449 0.21567 0.21615 0.22115 0.22299 0.22609 0.22733 0.23246 0.23423 0.23913 0.24342 0.24479 0.24802 0.24890 0.25380 0.25489 0.25770 0.25930 0.26196 0.26648 0.26672 0.27148 0.27882 0.28092 0.28482 0.28633 0.28940 0.29250 0.29331 0.29761 0.30119 0.30299 0.30412 0.30870 0.31192 0.31603 0.31859 0.32233 0.32590 0.33267 0.33390 0.33704 0.34143 0.34369 0.34687 0.35204 0.35551 0.35988 0.36081 0.36762 0.37062 0.37264 0.37724 0.38058 0.38111 0.38969 0.39103 0.39507 0.39656 0.40428 0.40614 0.40931 0.41469 0.41569 0.42443 0.42856 0.43023 0.43438 0.44438 0.44811 0.45646 0.46414 0.46543 0.46795 0.48119 0.48618 0.49471 0.50672 0.51280 0.51725 0.52904 0.53116 0.53342 0.54337 0.54672 0.55414 0.56359 0.56736 0.57326 0.57444 0.57699 0.58731 0.59312 0.59797 0.60564 0.61740 0.62470 0.62620 0.63643 0.64131 0.64690 0.65278 0.65778 0.66611 0.67395 0.67493 0.68568 0.69036 0.69773 0.70261 0.70560 0.70896 0.71332 0.71902 0.72489 0.72694 0.73230 0.73343 0.73882 0.73971 0.74519 0.74586 0.75905 0.76255 0.76791 0.77082 0.77541 0.78018 0.78798 0.80286 0.81170 0.81224 0.81926 0.82047 0.82600 0.83697 0.83876 0.85087 0.85858 0.86272 0.86731 0.88178 0.88445 0.88732 0.89917 0.91066 0.91736 0.91877 0.92348 0.93042 0.93799 0.95222 0.95493 0.95908 0.96266 0.96811 0.97687 0.98354 0.99388 1.00000 1.01205 1.01562 1.02684 1.03604 1.04175 1.04696 1.05596 1.05828 1.06596 1.07079 1.07647 1.08671 1.09176 1.09974 1.10395 1.11046 1.11880 1.12892 1.13581 1.14848 1.15258 1.16297 1.18298 1.18494 1.19364 1.20802 1.22300 1.23330 1.24395 1.24819 1.26157 1.26842 1.26950 1.27895 1.29931 1.30433 1.30680 1.31193 1.32693 1.34158 1.35011 1.35350 1.36128 1.37973 1.38860 1.39626 1.41313 1.43012 1.43286 1.44247 1.45276 1.48359 1.48682 1.49406 1.50709 1.51350 1.51921 1.52558 1.53467 1.54440 1.54880 1.55976 1.57521 1.57857 1.58410 1.58727 1.58997 1.60327 1.60454 1.61930 1.62303 1.63392 1.63640 1.64268 1.65001 1.66142 1.66719 1.67855 1.68065 1.68891 1.69690 1.69762 1.71244 1.71917 1.72901 1.73632 1.74662 1.75754 1.75949 1.76261 1.76994 1.78121 1.78359 1.79448 1.80836 1.81784 1.82343 1.83069 1.83683 1.84181 1.85497 1.86074 1.86613 1.86840 1.88401 1.89536 1.89930 1.90964 1.91403 1.92187 1.92651 1.93279 1.93913 1.95063 1.95938 1.97037 1.97770 1.99694 1.99748 2.00422 2.01396 2.02015 2.03405 2.04405 2.06425 2.07421 2.07539 2.08578 2.08951 2.10919 2.12460 2.14132 2.15234 2.15825 2.16738 2.18994 2.21030 2.21296 2.22957 2.23510 2.27701 2.28525 2.30083 2.31720 2.33350 2.33979 2.35442 2.36145 2.37215 2.39669 2.40783 2.41157 2.43391 2.46888 2.47528 2.48122 2.49986 2.51046 2.51756 2.51968 2.52471 2.53756 2.54060 2.58233 2.58661 2.59491 2.61572 2.62156 2.62837 2.63733 2.65852 2.66331 2.68307 2.69000 2.69092 2.70096 2.70450 2.71416 2.72341 2.72379 2.73112 2.74314 2.74765 2.75999 2.76120 2.76878 2.77506 2.78343 2.79850 2.80664 2.81562 2.82114 2.83270 2.84527 2.85249 2.85889 2.87616 2.87952 2.88553 2.90143 2.91150 2.92987 2.93312 2.94929 2.95167 2.97618 2.98608 2.99604 3.00239 3.01631 3.05543 3.06319 3.07097 3.09010 3.09755 3.11390 3.11972 3.12794 3.15291 3.15340 3.20496 3.21021 3.23153 3.23606 3.26180 3.27615 3.30514 3.32884 3.35499 3.36958 3.37488 3.38453 3.39031 3.40842 3.43049 3.44766 3.45954 3.49784 3.53150 3.54745 3.60000 3.61380 3.63776 3.66116 3.69362 3.82312 3.83314 3.83480 3.84535 3.84687 3.88294 3.89049 3.91359 3.95072 3.95522 3.96049 4.00320 4.01624 4.05698 4.07434 4.07890 4.12736 4.14192 4.16397 4.18693 4.21624 4.25888 4.28463 4.37578 4.65469 4.79991 4.80410 4.86281 4.88092 4.97910 5.08857 5.13278 5.13460 5.15319 5.17017 5.23154 5.24005 5.29550 5.42980 5.48987 5.69892 5.72825 5.90648 5.92527 8.05569 8.06142 17.40369 17.43660 17.45366 17.47759 17.60077 17.60687 23.62299 23.75958 23.82493 23.83635 23.87750 23.89335 23.92956 23.95888 23.96663 23.99459 24.01381 24.05662 24.10313 24.19937 35.58416 35.63821 35.66184 35.71927 49.91289 49.95913 50.03653 50.04846 189.23754 189.24646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.764218 -0.491871 0.053216 -0.096147 -0.404509 -0.304044 -0.166910 0.109647 -0.103324 -0.138264 0.192061 0.288934 -0.295205 -0.047034 -0.273048 -0.439672 -0.310769 -0.042050 0.131840 -0.061612 -0.213257 -0.060344 -0.470459 -0.485578 0.160161 0.164916 0.351550 0.329163 0.158524 0.157613 0.342585 0.180949 0.176691 0.183689 0.187263 0.155176 0.167254 0.162353 0.163720 0.160542 0.190469 -1.00000 -8.45495392e-01 -3.74960226e+00 -2.44407223e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1490 -9.5305 -6.2122 11.5776 -131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742 40.0038 -24.0453 -15.9585 19.7805 -5.8589 2.9742 -54.4494 -99.3519 -56.2775 6.0143 -15.0138 -27.6841 -37.7293 -37.7159 -23.4716 -17.6245 -5853.2053 -3473.5597 -2101.4471 179.5281 102.0868 183.3682 146.7136 28.9830 0.9897 -1537.9150 -1389.4701 -958.5766 15.3987 -33.9787 98.0277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.6464631 2.107E-9 1.563E-5 29.4842192,-18.1592865,-11.3249326,-15.0516465,4.5587084,1.2687449 C01 [X(C14H17N4O4S2)] 0.7603952 -1.9822268 4.0299435 0.000008145 -0.000000926 -0.000005560 -0.000001980 -0.000007493 0.000005329 0.000001099 -0.000006531 0.000004032 0.000010572 -0.000007033 0.000051523 -0.000007731 0.000009153 0.000034717 0.000008863 -0.000017628 0.000008665 0.000015765 0.000020364 0.000000287 0.000000537 -0.000049330 0.000015700 -0.000025641 -0.000034004 0.000027424 0.000007988 0.000018761 0.000024502 -0.000003487 -0.000005764 -0.000008024 -0.000010756 0.000031885 -0.000005987 -0.000003563 0.000003026 -0.000009230 0.000016828 -0.000004600 0.000012917 -0.000000697 -0.000013052 0.000003050 -0.000006793 0.000017067 -0.000002401 -0.000019340 0.000032254 0.000003339 -0.000001612 0.000016928 -0.000017821 0.000046471 -0.000024357 -0.000046243 -0.000003497 0.000014413 -0.000064246 -0.000049663 0.000001221 0.000002442 -0.000016965 -0.000005754 -0.000012169 0.000016510 0.000001342 -0.000025002 0.000001893 0.000012852 0.000001529 -0.000004259 -0.000000741 -0.000001909 -0.000002059 0.000002769 0.000004232 0.000004205 -0.000003827 -0.000000374 -0.000001946 0.000002818 -0.000001797 -0.000001382 0.000000408 0.000001194 -0.000001217 0.000000966 0.000004164 0.000002575 -0.000002040 0.000006977 0.000003101 0.000000418 0.000000647 0.000002753 -0.000005359 -0.000003577 0.000000967 0.000002106 -0.000007688 0.000003300 -0.000000137 0.000001045 0.000000271 0.000001275 0.000003005 0.000003596 -0.000008762 0.000002052 -0.000003668 0.000003974 -0.000006228 0.000000127 0.000003834 -0.000002051 0.000004355 -0.000002636 0.000001961 0.000006334 0.000002140 -0.000000426 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; Gaussian 16 GINC-HAMILTON11 APULGAR Optimization thiophanate CONF150 octanol EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; Optimization thiophanate CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7363 1.6865 1.3617 1.4473 1.3365 1.4637 1.23 1.2188 1.415 1.3923 1.0103 1.4153 1.3412 1.0219 1.3095 1.352 1.3942 1.3797 1.0118 1.4092 1.3983 1.3956 1.3913 1.0846 1.3917 1.0808 1.3948 1.0843 1.0841 1.5174 1.0919 1.0907 1.5144 1.0896 1.0905 1.0948 1.092 1.0925 1.0943 1.0922 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.0016 117.1739 125.7858 116.037 114.4646 128.4886 115.0604 115.0177 125.2881 128.6227 114.3358 116.0874 121.3669 119.5135 119.0117 117.8585 122.0511 119.8798 120.8609 118.558 120.5745 120.4091 119.2173 120.3592 119.82 119.7939 120.3843 120.0085 119.5748 120.4103 115.8895 128.2104 115.8221 127.2639 117.3785 115.3572 121.6207 113.2575 124.7714 125.1319 109.4776 125.3704 111.6254 109.3104 103.9662 111.6852 111.2494 108.6902 111.1047 103.4572 108.5705 111.9656 112.1446 109.2003 109.6318 110.9839 110.6646 108.454 108.5167 108.5227 108.9283 110.8749 111.1279 108.3255 108.4453 109.0634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3.0625 176.5725 81.9811 -42.081 -157.9963 -1.6941 179.87 -83.2873 156.4067 40.4862 62.9947 -120.82 -140.0306 36.1547 175.7549 -1.3021 18.4674 -158.5896 -133.2957 51.9884 32.2206 -142.4953 -5.5456 174.2253 -171.0671 8.7038 20.4294 -162.9406 58.683 -128.0458 171.1801 -8.6147 2.921 -176.8738 -171.3374 10.2313 -3.251 178.3177 2.2024 177.0374 -174.0016 0.8335 -177.1054 3.8269 -0.8298 -179.8976 174.5817 -4.0425 -0.0301 -178.6542 0.0168 -179.4966 179.0658 -0.4477 -0.7936 -179.8756 177.8148 -1.2672 0.8008 179.8751 -179.6886 -0.6144 175.5022 -64.7116 55.8389 -61.7828 58.0033 178.5538 59.8616 179.6478 -59.8017 -178.4837 -59.3716 62.1029 -63.3554 55.7567 177.2312 59.8058 178.9179 -59.6077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00233 0.00251 0.00318 0.00517 0.00602 0.00649 0.00726 0.00832 0.00908 0.01030 0.01273 0.01531 0.01714 0.01726 0.01776 0.02066 0.02160 0.02207 0.02335 0.02478 0.02730 0.02869 0.03050 0.04256 0.04380 0.04439 0.04475 0.04507 0.04586 0.05348 0.05927 0.06061 0.06258 0.06974 0.07868 0.09474 0.09679 0.09707 0.10872 0.11430 0.11551 0.12137 0.12186 0.12221 0.12225 0.12347 0.12423 0.12488 0.12684 0.13097 0.13178 0.13880 0.16208 0.16386 0.16573 0.16734 0.17950 0.18381 0.18675 0.19143 0.19493 0.20649 0.21269 0.21848 0.22328 0.22986 0.23085 0.23805 0.24360 0.24722 0.26622 0.27596 0.28645 0.29002 0.29229 0.30032 0.31018 0.32308 0.32643 0.33219 0.33361 0.33451 0.33544 0.33666 0.33721 0.33921 0.34346 0.34395 0.34795 0.35193 0.35325 0.35447 0.35708 0.35774 0.36407 0.37185 0.38659 0.39241 0.41394 0.42036 0.43232 0.45307 0.45967 0.46165 0.46253 0.46419 0.46716 0.49134 0.50391 0.50638 0.56102 0.62469 0.70727 0.75528 0.79921 1.03032 1.43474 Angle between quadratic step and forces= 79.24 degrees. 1 2 3 0.00149032 0.00000512 0.00000000 0.00000065 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.28116 3.18709 2.57316 2.73508 2.52564 2.76594 2.32445 2.30329 2.67390 2.63113 1.90916 2.67455 2.53444 1.93110 2.47466 2.55485 2.63464 2.60722 1.91209 2.66292 2.64237 2.63729 2.62911 2.04964 2.62985 2.04236 2.63570 2.04904 2.04861 2.86748 2.06330 2.06119 2.86179 2.05914 2.06075 2.06892 2.06349 2.06458 2.06793 2.06387 2.06196 2.05952 2.04507 2.19538 2.02523 1.99778 2.24255 2.00818 2.00744 2.18669 2.24489 1.99554 2.02611 2.11825 2.08590 2.07715 2.05702 2.13019 2.09230 2.10942 2.06923 2.10442 2.10153 2.08073 2.10066 2.09125 2.09080 2.10110 2.09454 2.08697 2.10156 2.02265 2.23769 2.02148 2.22117 2.04864 2.01336 2.12268 1.97672 2.17767 2.18396 1.91074 2.18813 1.94823 1.90783 1.81455 1.94927 1.94167 1.89700 1.93914 1.80567 1.89491 1.95417 1.95729 1.90591 1.91344 1.93703 1.93146 1.89288 1.89397 1.89408 1.90116 1.93513 1.93955 1.89064 1.89273 1.90351 0.05345 3.08177 1.43084 -0.73445 -2.75756 -0.02957 3.13932 -1.45364 2.72981 0.70662 1.09946 -2.10871 -2.44400 0.63102 3.06750 -0.02273 0.32232 -2.76791 -2.32645 0.90737 0.56236 -2.48701 -0.09679 3.04081 -2.98568 0.15191 0.35656 -2.84385 1.02421 -2.23482 2.98766 -0.15035 0.05098 -3.08703 -2.99040 0.17857 -0.05674 3.11223 0.03844 3.08989 -3.03690 0.01455 -3.09107 0.06679 -0.01448 -3.13980 3.04703 -0.07055 -0.00053 -3.11810 0.00029 -3.13281 3.12529 -0.00781 -0.01385 -3.13942 3.10345 -0.02212 0.01398 3.13941 -3.13616 -0.01072 3.06309 -1.12943 0.97457 -1.07831 1.01235 3.11635 1.04478 3.13544 -1.04374 -3.11513 -1.03623 1.08390 -1.10576 0.97314 3.09327 1.04381 3.12271 -1.04035 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00006 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00005 0.00000 0.00003 -0.00004 -0.00006 -0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -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 0.00010 0.00001 -0.00016 -0.00003 0.00005 -0.00008 -0.00015 -0.00002 0.00006 0.00009 -0.00001 0.00008 0.00003 -0.00000 -0.00013 0.00029 0.00002 -0.00006 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00004 0.00001 0.00000 0.00008 -0.00001 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00009 -0.00006 -0.00017 -0.00006 -0.00010 -0.00008 -0.00013 -0.00009 -0.00042 0.00011 0.00005 -0.00000 0.00002 0.00003 -0.00005 0.00014 -0.00016 0.00004 0.00002 0.00003 -0.00005 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00014 -0.00015 0.00001 -0.00008 0.00004 0.00003 0.00010 0.00002 0.00003 -0.00007 -0.00004 -0.00003 0.00026 -0.00010 -0.00003 -0.00012 0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00004 -0.00002 -0.00003 -0.00006 -0.00004 0.00008 -0.00001 -0.00002 0.00004 -0.00014 -0.00020 -0.00016 -0.00015 -0.00014 -0.00023 0.00015 0.00138 0.00146 0.00155 0.00056 0.00054 -0.00043 -0.00045 -0.00089 -0.00139 0.00007 -0.00042 0.00122 0.00106 -0.00033 -0.00049 -0.00158 -0.00119 -0.00003 0.00036 -0.00303 -0.00246 0.00346 0.00341 0.00030 -0.00005 -0.00065 -0.00100 -0.00126 -0.00087 -0.00029 0.00010 -0.00042 -0.00028 -0.00040 -0.00026 0.00019 0.00012 0.00017 0.00010 0.00032 0.00027 0.00016 0.00011 0.00002 -0.00003 0.00009 0.00004 0.00003 -0.00001 0.00008 0.00004 -0.00012 -0.00008 -0.00007 -0.00003 -0.00112 -0.00104 -0.00107 -0.00107 -0.00100 -0.00102 -0.00119 -0.00111 -0.00114 0.00000 -0.00006 0.00002 -0.00004 -0.00010 -0.00002 -0.00015 -0.00022 -0.00014 0.00010 0.00001 -0.00016 -0.00003 0.00005 -0.00008 -0.00015 -0.00002 0.00006 0.00009 -0.00001 0.00008 0.00003 -0.00000 -0.00013 0.00029 0.00002 -0.00006 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00004 0.00001 0.00000 0.00008 -0.00001 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00009 -0.00006 -0.00017 -0.00006 -0.00010 -0.00008 -0.00013 -0.00009 -0.00042 0.00011 0.00005 -0.00001 0.00002 0.00003 -0.00005 0.00014 -0.00016 0.00004 0.00002 0.00003 -0.00005 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00014 -0.00015 0.00001 -0.00008 0.00004 0.00003 0.00010 0.00002 0.00003 -0.00007 -0.00004 -0.00003 0.00026 -0.00010 -0.00003 -0.00012 0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00004 -0.00002 -0.00003 -0.00006 -0.00004 0.00008 -0.00001 -0.00002 0.00004 -0.00014 -0.00020 -0.00016 -0.00015 -0.00014 -0.00023 0.00015 0.00138 0.00146 0.00155 0.00056 0.00054 -0.00043 -0.00045 -0.00089 -0.00139 0.00007 -0.00042 0.00122 0.00106 -0.00033 -0.00049 -0.00158 -0.00119 -0.00003 0.00036 -0.00303 -0.00246 0.00346 0.00341 0.00030 -0.00005 -0.00065 -0.00100 -0.00126 -0.00087 -0.00029 0.00010 -0.00042 -0.00028 -0.00040 -0.00026 0.00019 0.00012 0.00017 0.00010 0.00032 0.00027 0.00016 0.00011 0.00002 -0.00003 0.00009 0.00004 0.00003 -0.00001 0.00008 0.00004 -0.00012 -0.00008 -0.00007 -0.00003 -0.00112 -0.00104 -0.00107 -0.00107 -0.00100 -0.00102 -0.00119 -0.00111 -0.00114 0.00000 -0.00006 0.00002 -0.00004 -0.00010 -0.00002 -0.00015 -0.00022 -0.00014 3.28126 3.18710 2.57300 2.73505 2.52569 2.76586 2.32430 2.30327 2.67396 2.63122 1.90914 2.67463 2.53446 1.93110 2.47452 2.55514 2.63466 2.60716 1.91209 2.66294 2.64240 2.63727 2.62912 2.04964 2.62988 2.04236 2.63566 2.04904 2.04861 2.86757 2.06329 2.06121 2.86183 2.05913 2.06077 2.06891 2.06346 2.06459 2.06793 2.06388 2.06193 2.05943 2.04501 2.19521 2.02517 1.99769 2.24247 2.00805 2.00735 2.18627 2.24500 1.99559 2.02610 2.11828 2.08593 2.07709 2.05716 2.13003 2.09233 2.10944 2.06926 2.10438 2.10154 2.08073 2.10066 2.09127 2.09079 2.10110 2.09453 2.08698 2.10156 2.02271 2.23767 2.02147 2.22121 2.04862 2.01335 2.12282 1.97657 2.17768 2.18388 1.91079 2.18816 1.94833 1.90784 1.81458 1.94920 1.94163 1.89697 1.93940 1.80557 1.89488 1.95404 1.95731 1.90588 1.91343 1.93708 1.93143 1.89292 1.89395 1.89405 1.90110 1.93510 1.93963 1.89063 1.89270 1.90355 0.05332 3.08157 1.43068 -0.73460 -2.75769 -0.02980 3.13948 -1.45225 2.73127 0.70816 1.10002 -2.10817 -2.44442 0.63057 3.06661 -0.02411 0.32239 -2.76833 -2.32523 0.90843 0.56202 -2.48750 -0.09837 3.03961 -2.98571 0.15227 0.35353 -2.84631 1.02768 -2.23141 2.98796 -0.15040 0.05033 -3.08803 -2.99166 0.17770 -0.05703 3.11233 0.03802 3.08961 -3.03730 0.01429 -3.09088 0.06691 -0.01431 -3.13971 3.04735 -0.07028 -0.00036 -3.11800 0.00031 -3.13284 3.12538 -0.00777 -0.01382 -3.13943 3.10354 -0.02208 0.01386 3.13933 -3.13623 -0.01075 3.06197 -1.13047 0.97350 -1.07939 1.01135 3.11533 1.04359 3.13433 -1.04488 -3.11512 -1.03629 1.08392 -1.10580 0.97303 3.09324 1.04366 3.12249 -1.04049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000018 0.005614 0.001491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.932500e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2539.2824357107 41 41 41 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 -0.0540011766 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.477395 0.000000 3.386058 4.209749 0.000000 5.511129 4.782277 3.490328 0.000000 4.090754 4.674832 2.263495 5.670389 0.000000 4.100212 4.618327 3.423124 2.268634 5.443761 0.000000 2.657923 5.074695 4.041941 5.714090 4.551132 3.799093 0.000000 4.569212 2.717033 3.683204 4.134665 4.746014 2.713745 2.807761 0.000000 2.746366 4.073067 2.266223 5.057943 2.288592 3.967460 2.289513 2.956291 0.000000 5.302107 2.636434 3.078582 2.217989 4.766584 2.309968 4.594781 2.311720 3.868407 0.000000 4.025104 4.450985 4.689812 6.178117 4.967143 4.340001 1.414968 2.419247 2.790451 4.615059 0.000000 4.826853 3.253775 4.550356 5.534598 5.054627 3.943047 2.462436 1.415311 3.095019 3.679524 1.409159 0.000000 4.937313 5.421887 5.947440 7.571615 5.868473 5.694017 2.430367 3.695895 3.854325 5.948186 1.398282 2.419125 0.000000 6.188424 3.333613 5.715449 6.507040 5.997574 5.088559 3.730276 2.459101 4.276994 4.470520 2.427526 1.395596 2.782655 0.000000 6.273982 5.469230 6.877313 8.305071 6.696649 6.536844 3.710852 4.207022 4.854570 6.464591 2.426229 2.795677 1.391263 2.413208 0.000000 6.805423 4.550638 6.774120 7.838905 6.747690 6.281925 4.215989 3.724893 5.024414 5.835634 2.802113 2.418794 2.410569 1.391659 1.394753 0.000000 1.736312 4.966403 2.884366 5.180661 3.375006 3.646907 1.392337 3.123855 1.309533 4.293634 2.498962 3.204135 3.560807 4.533158 4.791816 5.184431 0.000000 5.239065 1.686536 3.369438 3.571247 4.498547 2.962815 3.925494 1.341167 3.312705 1.394189 3.592657 2.482844 4.824755 3.148896 5.197365 4.504799 3.862807 0.000000 3.204956 4.190626 1.361659 4.730055 1.230046 4.253313 3.564695 3.724974 1.351970 3.836184 4.104184 4.178805 5.182046 5.283624 6.106589 6.145098 2.363945 3.621153 0.000000 4.754589 3.972640 3.069521 1.336511 5.151287 1.218847 4.507088 2.838112 4.095850 1.379682 4.879583 4.229473 6.265948 5.244068 6.987725 6.551676 4.153834 2.499718 4.076588 0.000000 4.518325 4.876738 1.447342 3.659878 2.696664 4.372217 5.484725 4.916740 3.602160 3.744972 6.110015 5.871008 7.351959 6.941162 8.228616 8.043542 4.282993 4.316183 2.408208 3.747752 0.000000 5.621765 6.194203 4.253840 1.463671 6.509688 2.723732 6.270272 5.174110 5.857016 3.584828 6.961771 6.520945 8.341072 7.598118 9.203543 8.875055 5.717345 4.861177 5.541482 2.390685 4.341720 0.000000 4.496772 6.348945 2.452770 4.614339 3.237264 5.245367 6.122372 6.114032 4.346776 5.104982 6.980794 6.986082 8.160404 8.153625 9.176526 9.169310 4.792241 5.698087 3.156359 4.832788 1.517406 4.877779 0.000000 4.870665 6.766793 3.817957 2.456007 5.971308 3.269597 6.142767 5.650888 5.553761 4.307834 7.069609 6.885395 8.422024 8.106054 9.442055 9.301525 5.345621 5.445876 5.087810 3.142923 3.774410 1.514392 3.865292 0.000000 4.796517 6.374126 6.359424 8.197433 6.152589 6.248807 2.629647 4.555924 4.193953 6.742028 2.140471 3.396365 1.084622 3.867191 2.155723 3.398142 3.701012 5.708858 5.520091 6.921587 7.766132 8.843012 8.400816 8.771956 0.000000 6.916718 2.874149 5.986528 6.370711 6.396198 5.233646 4.599956 2.687520 4.885195 4.259022 3.402729 2.142020 3.863127 1.080772 3.394868 2.150616 5.270762 2.982186 5.709896 5.196694 7.082042 7.558888 8.408332 8.229021 4.947661 0.000000 2.675778 6.058143 4.812748 6.350845 5.327590 4.304343 1.010283 3.671165 3.150121 5.439197 2.068281 3.265566 2.647552 4.430494 3.999006 4.724125 2.030850 4.853351 4.370588 5.179495 6.231214 6.724475 6.705779 6.520245 2.496203 5.350782 0.000000 3.963363 3.595005 3.522743 3.709011 4.917212 1.880222 2.507585 1.021893 2.999886 2.399401 2.596335 2.067025 3.946876 3.270337 4.689234 4.420514 2.797193 2.000546 3.762663 2.376728 4.799086 4.523868 5.845533 4.942467 4.647745 3.589943 3.231181 0.000000 7.053291 6.452109 7.860550 9.383152 7.516649 7.580715 4.575995 5.290887 5.759359 7.547018 3.404872 3.879971 2.147201 3.398091 1.084304 2.156600 5.661943 6.269817 7.011095 8.063998 9.207469 10.259357 10.104354 10.464942 2.481757 4.294885 4.715141 5.749779 0.000000 7.885115 5.021657 7.701201 8.636227 7.602714 7.183259 5.299948 4.599448 6.016846 6.567843 3.886170 3.397140 3.396042 2.145033 2.156685 1.084077 6.250557 5.226202 7.074530 7.380026 8.913448 9.727022 10.095581 10.236881 4.299611 2.473066 5.789464 5.354295 2.491958 0.000000 6.024953 2.650696 3.331162 2.298088 4.906823 3.165595 5.490578 3.200129 4.459755 1.011835 5.478933 4.490662 6.781837 5.141552 7.226157 6.510315 5.060295 2.032293 4.163385 2.038406 3.618697 3.761316 5.050749 4.513270 7.594070 4.796040 6.367220 3.397806 8.298254 7.162756 0.000000 5.262373 4.620193 2.081366 4.356135 2.446311 5.137766 5.957184 5.211497 3.856677 4.066203 6.393596 6.061096 7.559589 6.980886 8.312329 8.049508 4.790775 4.451890 2.580596 4.400496 1.091851 5.223345 2.172335 4.798108 8.024754 7.055431 6.782581 5.299097 9.264122 8.843737 3.768651 0.000000 5.054661 4.849153 2.011597 2.800419 3.691931 4.007679 5.890965 4.926083 4.249193 3.308824 6.473887 6.068127 7.793412 7.105079 8.621740 8.314769 4.821073 4.193696 3.232265 3.198760 1.090736 3.506418 2.166086 3.154841 8.288940 7.121332 6.636694 4.754193 9.647018 9.155098 3.043954 1.773445 0.000000 6.672876 6.753438 5.064241 2.017918 7.276559 3.708233 7.326282 6.035296 6.813120 4.211489 7.957373 7.419279 9.342110 8.415183 10.146590 9.731394 6.760838 5.568996 6.394016 3.203743 4.909593 1.089649 5.417177 2.171450 9.883435 8.271246 7.803075 5.465248 11.212812 10.533283 4.168720 5.703548 3.943956 0.000000 5.642190 6.482951 4.821476 2.085229 7.076597 2.459574 6.092161 5.089869 6.086716 3.854266 6.776664 6.378692 8.112107 7.443573 8.969620 8.675030 5.754268 5.006098 6.003778 2.544715 5.164819 1.090504 5.705515 2.174303 8.596296 7.437689 6.436065 4.326590 10.003416 9.525359 4.237034 6.066569 4.425115 1.777107 0.000000 5.566568 6.970669 3.389651 5.048020 4.046843 6.039555 7.195976 7.001052 5.374178 5.740232 8.014075 7.935074 9.205243 9.052714 10.180839 10.107705 5.876568 6.446405 4.127516 5.497047 2.148829 5.247675 1.094825 4.249409 9.472522 9.227787 7.792429 6.764092 11.116904 11.000190 5.519220 2.518223 2.499006 5.588200 6.182454 0.000000 4.324903 6.641477 2.764119 5.516821 2.770635 5.845834 6.038323 6.392424 4.170067 5.718866 6.909093 7.072601 7.967881 8.230059 9.008341 9.120969 4.654276 6.088492 2.980408 5.546080 2.163699 5.827592 1.091951 4.780533 8.109940 8.584107 6.585071 6.179696 9.867870 10.054618 5.735535 2.513452 3.074572 6.442484 6.578020 1.774219 0.000000 4.038140 6.786976 2.691923 4.384487 3.899068 4.860055 5.941706 6.137085 4.508545 5.191806 6.953653 7.051597 8.159772 8.309963 9.265487 9.328795 4.654637 5.882587 3.537683 4.633343 2.160140 4.348925 1.092527 3.122769 8.340298 8.615042 6.402533 5.692992 10.198719 10.303305 5.277339 3.076920 2.512973 4.952229 5.092293 1.775385 1.773118 0.000000 5.390313 7.832806 4.813816 3.391857 6.901166 4.050057 6.860169 6.576600 6.455860 5.330901 7.873036 7.776652 9.191354 9.019727 10.260273 10.183233 6.107229 6.464687 6.032937 4.094066 4.738246 2.136823 4.584652 1.094299 9.469299 9.172355 7.111196 5.791414 11.261139 11.134265 5.556206 5.775325 4.160127 2.517733 2.498076 4.874270 5.458871 3.705900 0.000000 5.234247 6.767124 3.631115 2.719163 5.640340 3.965331 6.619520 6.043498 5.653167 4.491512 7.509440 7.282552 8.867364 8.474225 9.865269 9.688779 5.659490 5.648123 4.937448 3.569264 3.184855 2.159833 3.153405 1.092152 9.232639 8.558863 7.087069 5.468283 10.893622 10.607048 4.488634 4.150310 2.514801 2.498673 3.078982 3.332174 4.167928 2.548851 1.772520 0.000000 3.787064 6.447017 3.213932 2.743689 5.314038 2.801233 5.175070 5.054344 4.690396 4.114979 6.198651 6.173384 7.516349 7.466399 8.606335 8.583537 4.352928 5.046176 4.353219 2.954714 3.502333 2.162221 3.570117 1.091141 7.796566 7.714251 5.507527 4.288911 9.601243 9.564068 4.509959 4.575806 3.161251 3.077707 2.528350 4.207927 4.317366 2.758371 1.773038 1.778154 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.653,3.0015,-1.1416;1.1238,-2.4568,1.8596;-1.6433,.6077,1.0389;-2.7765,-2.0775,-.8815;-.7063,1.7511,2.753;-1.0776,-.9998,-1.9298;1.5977,1.5879,-1.1684;1.2261,-1.1138,-.5001;.459,1.4224,.811;-.7603,-2.1666,.0384;2.6907,.7964,-.7429;2.5208,-.5547,-.3804;3.9797,1.3382,-.7555;3.6296,-1.3238,-.0246;5.0816,.5668,-.4002;4.9042,-.765,-.0259;.4846,1.9191,-.4004;.5546,-1.8617,.3878;-.6376,1.3366,1.597;-1.5091,-1.6736,-1.0103;-2.8385,.386,1.8245;-3.7239,-1.6444,-1.9097;-3.7811,1.5731,1.756;-4.2455,-.2526,-1.6191;4.1018,2.3793,-1.034;3.4898,-2.3647,.2304;1.7796,2.2194,-1.9357;.6603,-.736,-1.2626;6.0725,1.0069,-.4082;5.7563,-1.3754,.2509;-1.268,-2.6888,.7408;-2.5564,.1537,2.8534;-3.2872,-.5015,1.3763;-4.513,-2.3941,-1.8594;-3.2332,-1.7048,-2.8817;-4.7059,1.34,2.2935;-3.3301,2.4573,2.2113;-4.0321,1.8067,.7186;-4.9688,.024,-2.3924;-4.7491,-.2201,-.6505;-3.4367,.4797,-1.6251; 0.2896538 0.1664868 0.1459750 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= 646 RedAO= T EigKep= 3.09D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.51D-07 NBFU= 644 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.64646310040 -1860.64646310 1 1.855211266004e+03 -9.483781428746e+03 3.228695435183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12681 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.31D-14 1.00D-09 XBig12= 3.42D+02 6.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.31D-14 1.00D-09 XBig12= 5.31D+01 7.75D-01. 123 vectors produced by pass 2 Test12= 5.31D-14 1.00D-09 XBig12= 5.84D-01 1.09D-01. 123 vectors produced by pass 3 Test12= 5.31D-14 1.00D-09 XBig12= 3.83D-03 6.57D-03. 123 vectors produced by pass 4 Test12= 5.31D-14 1.00D-09 XBig12= 1.05D-05 2.31D-04. 112 vectors produced by pass 5 Test12= 5.31D-14 1.00D-09 XBig12= 2.38D-08 1.24D-05. 53 vectors produced by pass 6 Test12= 5.31D-14 1.00D-09 XBig12= 4.08D-11 4.20D-07. 3 vectors produced by pass 7 Test12= 5.31D-14 1.00D-09 XBig12= 6.03D-14 2.12D-08. 1 vectors produced by pass 8 Test12= 5.31D-14 1.00D-09 XBig12= 9.52D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 784 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.197 -5.585 347.796 5.965 -58.605 340.275 455.518 -6.747 384.180 15.949 -72.063 400.683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91131.100S Fri Nov 1 07:52:18 2024 -88.79269 -88.75958 -19.17299 -19.13852 -19.11924 -19.08140 -14.36505 -14.35462 -14.32581 -14.26905 -10.34150 -10.29841 -10.29745 -10.25560 -10.22318 -10.21766 -10.21375 -10.20532 -10.17123 -10.16995 -10.16935 -10.16794 -10.15167 -10.14401 -7.88049 -7.84672 -5.84478 -5.83887 -5.83551 -5.81118 -5.80446 -5.80250 -1.12609 -1.08246 -1.03729 -0.99765 -0.99061 -0.95889 -0.92832 -0.87972 -0.84211 -0.78209 -0.75481 -0.75183 -0.74280 -0.73111 -0.68377 -0.66585 -0.64485 -0.63821 -0.61191 -0.60288 -0.59922 -0.57568 -0.55746 -0.54077 -0.53223 -0.52582 -0.50492 -0.50106 -0.48949 -0.47281 -0.46490 -0.45860 -0.45454 -0.44866 -0.44707 -0.43325 -0.42731 -0.42329 -0.40646 -0.39619 -0.39293 -0.38456 -0.37932 -0.37473 -0.37196 -0.36683 -0.36044 -0.35834 -0.35326 -0.34820 -0.34176 -0.32481 -0.31526 -0.30634 -0.30159 -0.28444 -0.27811 -0.26498 -0.25162 -0.24832 -0.22739 -0.21822 -0.21505 -0.19000 -0.18642 -0.04159 -0.01735 -0.00106 0.01171 0.01762 0.01984 0.02107 0.02829 0.03265 0.03629 0.03862 0.04537 0.04761 0.04946 0.05256 0.05710 0.05899 0.06161 0.06225 0.06659 0.07179 0.07508 0.07671 0.08210 0.08613 0.09098 0.09304 0.09517 0.09689 0.10445 0.10708 0.10915 0.11211 0.11666 0.11991 0.12030 0.12527 0.12894 0.13188 0.13417 0.13738 0.13909 0.14171 0.14525 0.14785 0.15088 0.15339 0.15796 0.15870 0.16162 0.16289 0.16810 0.16988 0.17381 0.17684 0.18325 0.18424 0.18818 0.18934 0.19584 0.19878 0.19992 0.20334 0.20604 0.20968 0.21158 0.21449 0.21567 0.21615 0.22115 0.22299 0.22609 0.22733 0.23246 0.23423 0.23913 0.24342 0.24479 0.24802 0.24890 0.25380 0.25489 0.25770 0.25930 0.26196 0.26648 0.26672 0.27148 0.27882 0.28092 0.28482 0.28633 0.28940 0.29250 0.29331 0.29761 0.30119 0.30299 0.30412 0.30870 0.31192 0.31603 0.31859 0.32233 0.32590 0.33267 0.33390 0.33704 0.34143 0.34369 0.34687 0.35204 0.35551 0.35988 0.36081 0.36762 0.37062 0.37264 0.37724 0.38058 0.38111 0.38969 0.39103 0.39507 0.39656 0.40428 0.40614 0.40931 0.41469 0.41569 0.42443 0.42856 0.43023 0.43438 0.44438 0.44811 0.45646 0.46414 0.46543 0.46795 0.48119 0.48618 0.49471 0.50672 0.51280 0.51725 0.52904 0.53116 0.53342 0.54337 0.54672 0.55414 0.56359 0.56736 0.57326 0.57444 0.57699 0.58731 0.59312 0.59797 0.60564 0.61740 0.62470 0.62620 0.63643 0.64131 0.64690 0.65278 0.65778 0.66611 0.67395 0.67493 0.68568 0.69036 0.69773 0.70261 0.70560 0.70896 0.71332 0.71902 0.72489 0.72694 0.73230 0.73343 0.73882 0.73971 0.74519 0.74586 0.75905 0.76255 0.76791 0.77082 0.77541 0.78018 0.78798 0.80286 0.81170 0.81224 0.81926 0.82047 0.82600 0.83697 0.83876 0.85087 0.85858 0.86272 0.86731 0.88178 0.88445 0.88732 0.89917 0.91066 0.91736 0.91877 0.92348 0.93042 0.93799 0.95222 0.95493 0.95908 0.96266 0.96811 0.97687 0.98354 0.99388 1.00000 1.01205 1.01562 1.02684 1.03604 1.04175 1.04696 1.05596 1.05828 1.06596 1.07079 1.07647 1.08671 1.09176 1.09974 1.10395 1.11046 1.11880 1.12892 1.13581 1.14848 1.15258 1.16297 1.18298 1.18494 1.19364 1.20802 1.22300 1.23330 1.24395 1.24819 1.26157 1.26842 1.26950 1.27895 1.29931 1.30433 1.30680 1.31193 1.32693 1.34158 1.35011 1.35350 1.36128 1.37973 1.38860 1.39626 1.41313 1.43012 1.43286 1.44247 1.45276 1.48359 1.48682 1.49406 1.50709 1.51350 1.51921 1.52558 1.53467 1.54440 1.54880 1.55976 1.57521 1.57857 1.58410 1.58727 1.58997 1.60327 1.60454 1.61930 1.62303 1.63392 1.63640 1.64268 1.65001 1.66142 1.66719 1.67855 1.68065 1.68891 1.69690 1.69762 1.71244 1.71917 1.72901 1.73632 1.74662 1.75754 1.75949 1.76261 1.76994 1.78121 1.78359 1.79448 1.80836 1.81784 1.82343 1.83069 1.83683 1.84181 1.85497 1.86074 1.86613 1.86840 1.88401 1.89536 1.89930 1.90964 1.91403 1.92187 1.92651 1.93279 1.93913 1.95063 1.95938 1.97037 1.97770 1.99694 1.99748 2.00422 2.01396 2.02015 2.03405 2.04405 2.06425 2.07421 2.07539 2.08578 2.08951 2.10919 2.12460 2.14132 2.15234 2.15825 2.16738 2.18994 2.21030 2.21296 2.22957 2.23510 2.27701 2.28525 2.30083 2.31720 2.33350 2.33979 2.35442 2.36145 2.37215 2.39669 2.40783 2.41157 2.43391 2.46888 2.47528 2.48122 2.49986 2.51046 2.51756 2.51968 2.52471 2.53756 2.54060 2.58233 2.58661 2.59491 2.61572 2.62156 2.62837 2.63733 2.65852 2.66331 2.68307 2.69000 2.69092 2.70096 2.70450 2.71416 2.72341 2.72379 2.73112 2.74314 2.74765 2.75999 2.76120 2.76878 2.77506 2.78343 2.79850 2.80664 2.81562 2.82114 2.83270 2.84527 2.85249 2.85889 2.87616 2.87952 2.88553 2.90143 2.91150 2.92987 2.93312 2.94929 2.95167 2.97618 2.98608 2.99604 3.00239 3.01631 3.05543 3.06319 3.07097 3.09010 3.09755 3.11390 3.11972 3.12794 3.15291 3.15340 3.20496 3.21021 3.23153 3.23606 3.26180 3.27615 3.30514 3.32884 3.35499 3.36958 3.37488 3.38453 3.39031 3.40842 3.43049 3.44766 3.45954 3.49784 3.53150 3.54745 3.60000 3.61380 3.63776 3.66116 3.69362 3.82312 3.83314 3.83480 3.84535 3.84687 3.88294 3.89049 3.91359 3.95072 3.95522 3.96049 4.00320 4.01624 4.05698 4.07434 4.07890 4.12736 4.14192 4.16397 4.18693 4.21624 4.25888 4.28463 4.37578 4.65469 4.79991 4.80410 4.86281 4.88092 4.97910 5.08857 5.13278 5.13460 5.15319 5.17017 5.23154 5.24005 5.29550 5.42980 5.48987 5.69892 5.72825 5.90648 5.92527 8.05569 8.06142 17.40369 17.43660 17.45366 17.47759 17.60077 17.60687 23.62299 23.75958 23.82493 23.83635 23.87750 23.89335 23.92956 23.95888 23.96663 23.99459 24.01381 24.05662 24.10313 24.19937 35.58416 35.63821 35.66184 35.71927 49.91289 49.95913 50.03653 50.04846 189.23754 189.24646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.764218 -0.491871 0.053216 -0.096147 -0.404509 -0.304044 -0.166910 0.109647 -0.103324 -0.138264 0.192061 0.288934 -0.295205 -0.047034 -0.273048 -0.439672 -0.310769 -0.042050 0.131841 -0.061612 -0.213257 -0.060344 -0.470459 -0.485578 0.160161 0.164916 0.351550 0.329163 0.158524 0.157613 0.342585 0.180949 0.176691 0.183689 0.187263 0.155176 0.167254 0.162353 0.163720 0.160542 0.190469 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O N N N N C C C C C C C C C C C C C C -0.764218 -0.491871 0.053216 -0.096147 -0.404509 -0.304044 0.184640 0.438811 -0.103324 0.204321 0.192061 0.288934 -0.135044 0.117882 -0.114524 -0.282059 -0.310769 -0.042050 0.131841 -0.061612 0.144382 0.310607 0.014323 0.029153 -1.00000 -8.45495352e-01 -3.74960232e+00 -2.44407217e+00 4.47196656e+02 -5.58535472e+00 3.47795576e+02 5.96507633e+00 -5.86051175e+01 3.40275076e+02 -15.8062 -0.0013 0.0013 0.0015 1.4978 11.1137 32.3471 40.7092 44.2165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9632 40.4733 44.0536 56.7005 61.3653 63.6363 70.6506 77.2694 89.1754 98.3136 123.7698 125.1023 137.8231 153.7289 164.4291 181.3274 199.0669 211.0607 226.3088 247.3212 273.1834 283.2488 322.2282 332.7354 343.7286 380.6417 402.9028 416.5752 446.4255 476.5073 486.5723 508.3884 531.5992 549.1577 585.0263 595.1065 603.4654 611.7531 622.9025 647.5637 664.1238 719.6561 722.4985 736.6645 756.7793 772.4804 773.5868 787.7683 805.0827 822.0808 841.3156 850.5580 872.5182 877.5039 896.9811 954.7620 961.9581 983.6878 995.0548 995.6499 1036.3583 1056.2774 1064.9602 1108.9295 1110.1182 1122.0361 1139.5835 1180.9882 1183.4197 1186.5177 1194.9287 1227.9685 1240.6277 1253.8847 1287.0391 1310.6890 1325.2383 1325.8842 1332.3379 1377.9065 1393.1420 1396.7204 1415.4453 1416.9821 1443.0486 1470.8221 1471.6370 1477.5098 1484.4506 1486.7280 1496.6692 1499.9055 1521.8428 1531.4785 1544.8490 1583.3454 1624.9030 1643.4020 1644.1661 1722.3285 3030.2841 3035.7970 3062.9266 3078.3991 3097.2062 3100.5643 3102.0041 3114.6220 3121.9894 3139.4495 3167.6860 3178.5504 3189.5271 3217.8013 3394.2242 3591.3593 3600.0362 5.6836 5.1243 3.9348 6.0769 5.6869 7.9970 4.2767 4.9933 4.5875 6.4039 9.9382 4.1412 3.1932 5.0191 6.8058 5.3125 7.4975 1.5678 1.1747 3.6002 4.5304 8.1337 4.3238 4.4200 2.8793 6.7090 4.2879 4.6031 3.8552 4.4312 4.1109 1.4025 3.5474 5.4497 2.8257 2.1662 4.1025 3.1430 4.8457 7.0125 5.6522 2.0034 3.3933 3.3705 1.6520 4.5606 3.1713 2.1446 4.1878 1.3467 2.5288 2.8018 2.1888 2.6667 2.8411 3.0914 1.5276 3.4891 1.3396 3.6299 5.4117 5.9057 2.1887 2.0432 2.0217 2.6520 2.7580 1.9231 1.1029 1.7361 1.8758 3.5384 4.6502 2.7996 3.1748 2.4236 1.1133 1.1320 3.6078 2.6250 1.2586 1.3579 1.3352 1.3354 1.8271 1.0398 1.0415 1.0544 2.2802 1.1452 1.1015 1.0957 2.3564 1.7389 4.4637 2.3044 4.3516 5.6690 9.1606 7.1035 1.0370 1.0362 1.0602 1.0616 1.0985 1.1036 1.0977 1.1045 1.1065 1.1092 1.0869 1.0914 1.0968 1.0934 1.0778 1.0787 1.0772 0.0034 0.0049 0.0045 0.0115 0.0126 0.0191 0.0126 0.0176 0.0215 0.0365 0.0897 0.0382 0.0357 0.0699 0.1084 0.1029 0.1751 0.0411 0.0354 0.1297 0.1992 0.3845 0.2645 0.2883 0.2004 0.5727 0.4101 0.4706 0.4527 0.5928 0.5734 0.2136 0.5906 0.9683 0.5698 0.4520 0.8802 0.6930 1.1078 1.7326 1.4688 0.6113 1.0436 1.0777 0.5575 1.6034 1.1182 0.7841 1.5993 0.5362 1.0546 1.1943 0.9818 1.2098 1.3468 1.6603 0.8329 1.9892 0.7815 2.1201 3.4245 3.8822 1.4625 1.4804 1.4680 1.9671 2.1103 1.5803 0.9101 1.4400 1.5780 3.1436 4.2170 2.5934 3.0985 2.4531 1.1520 1.1725 3.7733 2.9364 1.4392 1.5608 1.5761 1.5798 2.2417 1.3254 1.3290 1.3562 2.9604 1.4914 1.4537 1.4524 3.2155 2.4030 6.2765 3.4037 6.7694 9.0208 14.5904 12.4152 5.6106 5.6267 5.8602 5.9273 6.2084 6.2508 6.2233 6.3129 6.3542 6.4412 6.4257 6.4965 6.5738 6.6703 7.3160 8.1972 8.2252 2.2329 8.9240 3.7006 1.5369 5.0116 3.8377 0.4514 4.7622 1.5234 4.5773 0.9988 4.4181 5.9968 15.2254 7.8398 7.4634 0.4216 6.8005 3.9701 5.6675 0.4444 7.3368 1.7700 53.5097 2.5783 14.7787 8.8330 11.5284 9.5396 0.9646 30.6920 178.4327 30.5049 3.8791 113.8192 79.6878 50.0377 23.7584 11.9720 15.2839 28.6522 53.0128 82.9937 32.9370 112.0248 28.3318 118.0783 22.6477 34.1671 3.0853 35.3254 14.6965 2.5692 12.0128 17.7874 38.4509 7.7432 109.5013 0.2371 3.7424 435.4569 277.0813 26.4758 114.3760 89.1515 238.3081 627.5880 327.3949 12.5413 35.4736 83.3458 896.9225 49.9598 112.6611 176.1263 65.8423 0.8308 41.9527 59.2805 581.1227 15.6005 78.6205 24.2222 37.0719 657.8915 15.2301 23.1684 2.4901 229.0104 23.3598 4.7797 30.7715 93.1002 856.8238 976.2368 684.7274 113.3085 327.6770 802.7755 565.9560 23.5448 22.6158 36.5008 26.8871 55.6734 1.9475 49.7090 2.7846 44.1535 31.7801 1.6486 14.5736 22.4428 1.9267 472.4430 154.2101 85.5087 -0.00 -0.01 -0.06 -0.10 0.17 0.09 0.09 -0.02 -0.05 -0.03 0.03 -0.02 0.08 -0.15 0.05 -0.00 -0.03 -0.04 0.01 0.02 -0.03 -0.04 0.04 0.02 0.05 0.10 -0.00 -0.04 0.04 0.01 -0.00 0.01 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.04 -0.05 0.01 0.04 -0.01 -0.04 -0.02 -0.04 -0.02 0.03 0.02 0.04 -0.03 -0.06 0.08 0.04 0.08 -0.03 0.00 -0.02 0.01 -0.02 0.14 -0.20 -0.03 -0.02 0.03 -0.04 0.06 -0.25 0.16 0.02 0.05 -0.08 0.04 -0.03 -0.07 -0.08 0.02 0.07 0.01 -0.01 -0.06 -0.02 -0.00 -0.01 0.00 -0.06 -0.03 -0.05 -0.04 0.05 -0.06 0.08 0.03 0.19 -0.31 -0.07 0.18 -0.17 -0.12 -0.03 0.05 -0.02 -0.01 -0.01 -0.04 0.09 -0.39 0.15 0.01 -0.28 0.26 0.01 -0.14 0.19 0.02 0.04 -0.09 0.02 0.09 -0.08 0.03 0.03 -0.10 -0.04 -0.05 -0.06 -0.00 -0.05 -0.01 -0.06 -0.02 0.02 0.00 0.10 0.01 0.06 -0.01 -0.05 0.06 -0.04 -0.04 -0.07 -0.11 -0.11 0.05 -0.08 -0.03 -0.04 -0.09 -0.09 0.02 -0.02 -0.02 -0.04 -0.03 -0.05 0.02 -0.03 0.01 -0.07 0.04 -0.01 0.04 0.05 0.10 -0.04 0.12 0.09 0.01 0.13 0.15 -0.05 -0.08 -0.09 0.02 -0.06 -0.02 -0.01 -0.04 -0.04 0.03 0.01 -0.02 -0.01 0.00 0.10 0.01 0.16 0.03 0.01 0.02 0.18 0.13 0.20 0.02 -0.11 0.03 -0.05 0.09 0.06 0.15 -0.07 -0.10 -0.10 0.06 -0.09 -0.04 -0.07 0.17 0.12 0.03 0.19 0.22 -0.00 0.01 -0.01 0.05 -0.02 0.08 -0.06 0.02 0.12 -0.04 0.22 0.06 -0.01 0.10 0.02 0.04 0.03 0.23 0.06 0.01 0.17 -0.04 0.05 0.20 0.14 0.25 0.02 0.14 0.26 0.02 0.18 0.14 -0.00 0.02 0.01 -0.06 -0.05 -0.05 -0.04 0.06 0.01 0.03 0.01 -0.08 -0.10 0.03 0.14 -0.04 -0.02 0.06 -0.01 0.02 -0.01 -0.04 -0.01 0.02 -0.00 0.03 0.05 -0.03 -0.00 -0.03 -0.07 0.01 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.04 -0.02 0.01 0.07 -0.00 0.01 0.10 -0.02 0.01 0.11 0.02 0.03 -0.04 -0.02 -0.02 -0.04 0.04 0.07 -0.02 -0.00 -0.01 -0.06 0.09 -0.02 0.06 -0.02 0.01 -0.03 0.02 -0.07 0.04 -0.16 -0.10 0.23 0.02 -0.00 0.03 -0.03 0.02 0.09 0.03 -0.02 -0.05 -0.00 0.04 0.00 -0.00 0.01 0.13 -0.03 0.02 0.15 -0.00 -0.08 -0.10 0.12 0.03 0.06 0.12 -0.06 0.10 0.05 -0.08 -0.18 -0.01 0.25 -0.04 0.04 -0.11 0.07 -0.02 -0.04 0.01 -0.01 -0.12 0.04 -0.17 -0.01 0.28 -0.18 -0.34 0.23 -0.22 -0.02 0.40 -0.07 -0.03 0.07 -0.07 -0.02 0.03 0.08 -0.01 0.18 0.02 -0.11 -0.15 0.07 0.18 0.05 0.04 -0.04 -0.05 -0.06 -0.02 -0.01 -0.04 0.02 0.04 0.04 0.04 0.05 -0.03 -0.04 -0.03 -0.04 -0.01 -0.03 -0.04 0.01 0.03 -0.04 -0.02 -0.11 -0.04 0.02 0.04 -0.03 -0.01 -0.11 -0.03 0.01 -0.03 -0.02 0.00 0.04 -0.04 -0.01 0.02 0.06 0.08 0.09 0.02 -0.06 -0.08 0.07 0.08 0.18 0.07 -0.07 -0.18 0.08 0.08 0.04 0.15 -0.03 -0.20 -0.04 -0.03 -0.16 -0.03 0.03 0.09 -0.09 -0.03 -0.03 -0.03 0.01 0.03 -0.03 -0.02 -0.17 -0.03 0.02 -0.03 -0.04 -0.05 -0.06 0.05 0.19 0.21 0.06 0.03 0.27 0.02 -0.02 -0.17 0.08 -0.11 -0.17 0.07 0.15 0.06 0.08 0.13 -0.06 0.09 -0.04 0.01 0.15 -0.01 -0.18 0.18 0.02 -0.18 0.19 -0.08 -0.24 0.03 0.03 -0.05 0.05 -0.15 -0.03 -0.01 0.01 0.00 -0.01 0.05 0.07 -0.15 0.25 -0.09 -0.00 0.02 0.06 0.03 0.03 0.03 -0.02 0.04 0.07 -0.04 0.06 0.00 -0.00 0.01 0.05 0.01 0.01 0.03 -0.01 0.01 0.03 0.03 -0.02 -0.01 -0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.01 -0.05 -0.07 0.01 0.04 -0.00 0.01 -0.03 0.03 -0.07 0.12 -0.03 -0.01 0.03 0.06 0.03 -0.12 0.03 0.01 0.02 0.03 -0.11 -0.24 0.09 0.10 0.08 -0.11 0.04 -0.03 -0.02 -0.02 -0.02 -0.02 0.05 0.02 0.03 -0.04 0.08 0.10 0.03 -0.08 -0.10 0.00 -0.08 -0.11 0.01 -0.02 0.04 0.09 -0.11 0.02 0.12 -0.17 0.03 -0.04 0.08 0.11 0.01 -0.11 0.04 -0.09 -0.39 0.07 -0.23 -0.21 0.15 -0.14 -0.21 0.10 0.11 0.05 -0.13 0.11 0.22 -0.11 0.14 0.04 -0.19 -0.03 -0.12 0.01 0.00 0.24 0.01 -0.04 -0.10 0.12 0.01 0.04 -0.02 -0.11 0.22 -0.07 0.02 -0.08 -0.13 0.06 0.02 0.09 0.05 -0.06 -0.15 -0.05 -0.11 0.02 0.03 0.03 -0.06 0.05 -0.01 0.06 0.05 -0.05 -0.10 0.05 -0.01 0.17 0.04 -0.10 -0.18 0.04 -0.05 0.10 0.04 -0.10 -0.08 0.00 -0.07 0.04 0.02 0.06 -0.07 -0.07 0.01 0.01 0.02 -0.01 -0.08 -0.03 -0.03 0.15 -0.02 0.06 0.02 -0.05 -0.05 0.04 0.00 0.06 0.07 0.06 0.03 0.30 0.02 -0.13 -0.30 0.07 0.06 0.12 0.08 -0.11 -0.19 0.04 -0.05 0.18 0.03 -0.14 -0.14 0.01 0.12 -0.00 -0.02 0.07 0.17 -0.03 -0.08 0.24 -0.03 0.07 0.03 -0.06 0.08 0.00 -0.05 -0.03 0.05 -0.07 -0.01 -0.02 -0.04 -0.13 0.02 -0.02 0.09 0.10 0.04 0.04 0.09 0.01 0.05 0.06 -0.03 -0.03 -0.03 0.04 -0.03 -0.09 0.09 0.00 0.03 -0.07 0.02 0.11 0.07 0.02 0.03 -0.10 -0.05 -0.03 0.01 0.02 -0.01 -0.02 0.01 -0.07 0.06 0.08 0.01 -0.02 0.00 -0.01 -0.00 0.02 0.02 -0.02 0.01 -0.05 -0.01 0.04 0.16 -0.03 -0.01 -0.03 -0.03 0.04 0.20 -0.04 0.01 0.09 0.02 0.03 -0.01 -0.01 -0.00 -0.06 0.07 0.03 0.02 -0.07 -0.01 0.01 0.08 0.02 0.01 -0.10 -0.11 0.08 0.09 0.02 -0.02 -0.01 -0.03 -0.16 -0.01 0.06 0.23 -0.04 -0.02 -0.10 0.01 0.00 -0.03 -0.03 0.03 -0.05 -0.04 0.05 0.31 -0.05 0.00 0.11 0.01 0.01 0.01 0.06 0.02 0.02 0.08 0.02 0.01 -0.14 -0.06 0.27 -0.16 -0.33 0.07 0.08 0.04 -0.04 0.09 0.02 -0.02 0.12 0.01 -0.03 -0.08 -0.17 -0.15 0.09 0.20 -0.12 0.02 -0.06 -0.40 0.09 0.12 -0.01 0.02 0.04 -0.01 -0.14 0.13 -0.03 0.02 -0.11 -0.04 0.05 -0.04 -0.02 -0.03 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.04 -0.06 -0.06 -0.07 -0.00 0.02 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.01 -0.01 0.06 -0.00 -0.04 -0.04 0.00 -0.02 0.06 -0.00 -0.03 0.00 0.01 0.01 -0.03 0.01 0.01 -0.01 -0.04 0.01 -0.04 -0.01 -0.02 -0.00 -0.05 0.06 0.09 0.02 -0.14 -0.05 -0.08 0.06 0.31 0.02 -0.13 -0.10 0.01 -0.00 0.09 -0.01 -0.04 -0.08 0.06 0.03 0.03 0.00 -0.02 -0.04 -0.00 -0.01 0.10 -0.01 -0.04 -0.00 0.01 -0.01 0.00 0.07 -0.03 0.03 -0.10 0.10 0.06 0.02 -0.14 -0.03 0.02 -0.18 -0.05 0.00 0.00 0.43 -0.02 0.03 0.32 -0.23 0.13 0.36 -0.01 -0.18 -0.08 0.05 -0.10 -0.08 0.01 -0.13 -0.16 -0.03 -0.01 -0.08 0.01 -0.02 -0.01 -0.01 0.07 -0.05 0.02 -0.16 -0.05 -0.03 -0.06 0.05 0.00 -0.14 -0.05 0.02 0.08 0.06 -0.05 0.06 0.03 -0.01 0.12 0.04 0.01 -0.09 -0.02 -0.01 0.04 0.06 -0.04 0.04 0.01 0.00 0.01 0.07 -0.05 -0.01 -0.05 -0.01 -0.03 0.01 -0.04 -0.05 -0.06 -0.01 0.07 0.01 -0.01 -0.02 -0.01 -0.02 0.04 0.01 0.01 -0.14 -0.04 -0.02 0.04 -0.08 -0.01 0.03 0.05 0.02 0.07 0.04 0.23 0.10 0.18 0.03 0.02 0.11 -0.07 -0.02 -0.10 0.02 0.04 0.03 -0.06 0.04 0.03 0.00 -0.06 0.02 -0.05 -0.09 -0.11 0.02 -0.10 -0.02 -0.03 -0.07 -0.10 -0.04 0.09 -0.16 -0.11 0.15 0.08 -0.10 0.02 0.01 0.01 0.05 0.02 0.05 0.01 0.13 0.03 0.19 0.06 0.26 0.29 0.22 0.25 0.10 0.19 0.35 -0.04 0.23 0.08 0.18 0.14 -0.02 0.10 0.03 0.04 -0.08 -0.02 -0.01 -0.14 0.01 -0.01 0.07 -0.09 -0.10 0.07 0.09 -0.05 -0.05 -0.09 -0.01 -0.07 -0.07 0.01 -0.08 -0.06 0.02 -0.12 -0.04 -0.04 -0.04 -0.08 -0.03 -0.03 -0.06 -0.05 -0.01 -0.03 -0.03 0.00 0.01 -0.06 0.03 0.06 -0.04 0.03 0.08 0.02 0.01 -0.01 -0.00 -0.03 -0.03 0.01 -0.02 -0.05 -0.04 -0.06 0.03 0.03 -0.06 -0.03 -0.04 -0.03 0.08 -0.00 -0.09 -0.16 0.20 0.07 0.07 -0.07 -0.01 -0.04 -0.02 0.00 0.03 -0.01 0.01 -0.03 -0.03 -0.09 -0.07 -0.07 0.06 0.11 -0.04 0.06 0.14 0.05 -0.16 -0.04 0.01 0.04 -0.00 0.07 -0.11 0.03 -0.15 0.10 0.19 -0.13 -0.15 0.04 -0.03 -0.09 -0.21 -0.06 -0.05 -0.18 0.06 -0.16 -0.19 0.21 0.16 0.09 0.26 0.18 0.09 0.32 -0.06 0.00 -0.09 -0.15 -0.14 0.02 0.02 -0.00 0.00 -0.17 0.04 0.02 -0.12 -0.07 0.01 -0.06 -0.04 -0.15 0.47 0.30 0.06 0.07 0.02 -0.02 0.07 0.02 -0.04 -0.05 -0.06 0.02 -0.02 -0.02 0.03 0.04 0.04 -0.01 0.04 0.01 0.05 -0.00 0.06 -0.03 -0.01 -0.03 0.02 -0.05 0.03 -0.01 -0.06 -0.02 -0.03 -0.03 -0.05 -0.00 0.03 0.01 -0.02 -0.10 -0.03 -0.04 0.14 0.10 -0.02 -0.03 0.06 0.05 -0.01 -0.05 0.12 0.08 0.01 0.15 0.02 -0.03 0.08 0.00 0.09 -0.07 -0.02 -0.06 0.07 0.07 0.03 -0.05 0.12 0.07 0.04 -0.08 0.04 -0.03 -0.10 -0.06 0.07 -0.18 -0.10 -0.04 -0.02 0.06 -0.11 0.00 0.09 -0.00 0.05 -0.06 0.05 -0.03 -0.05 0.10 0.22 0.05 0.24 0.05 -0.05 0.13 0.05 0.00 0.19 0.10 -0.03 0.14 0.04 -0.03 0.21 -0.04 0.00 -0.01 0.01 -0.05 0.07 0.00 0.01 0.01 0.12 0.03 0.01 -0.00 -0.04 0.10 -0.05 0.09 0.04 0.04 0.08 -0.08 -0.09 -0.04 -0.01 -0.08 -0.03 0.01 0.09 0.02 -0.03 0.05 0.09 -0.06 -0.05 -0.00 -0.02 -0.07 -0.07 -0.09 0.01 0.10 0.00 -0.07 -0.13 -0.07 0.03 0.08 -0.02 -0.02 -0.06 -0.03 0.00 -0.02 0.00 -0.02 0.03 0.04 0.05 0.05 0.01 0.02 0.05 0.03 0.03 0.03 0.09 0.06 -0.09 -0.12 -0.10 -0.11 0.03 0.02 0.00 -0.13 0.03 0.19 0.03 -0.10 -0.21 -0.09 -0.15 -0.09 -0.04 -0.07 -0.01 -0.09 0.07 0.16 0.00 -0.01 -0.11 -0.04 0.05 0.09 0.03 0.17 0.06 0.15 -0.07 0.11 0.11 0.03 -0.24 0.18 0.17 -0.05 -0.11 -0.16 -0.11 -0.25 0.01 -0.19 -0.12 -0.23 -0.14 0.13 0.11 -0.06 -0.10 -0.11 -0.06 0.03 0.03 0.20 -0.02 0.02 0.04 0.03 0.01 0.03 0.07 -0.05 -0.06 0.00 0.03 -0.01 -0.12 0.08 -0.05 0.05 -0.00 0.05 -0.06 -0.05 -0.03 -0.01 -0.06 -0.01 0.02 0.05 0.03 -0.00 -0.04 0.03 -0.05 -0.03 -0.00 -0.02 -0.04 -0.03 -0.07 0.01 0.05 -0.00 -0.04 -0.07 -0.05 0.02 0.04 -0.02 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.04 0.02 -0.01 0.03 -0.02 0.02 -0.01 0.03 0.03 -0.05 -0.13 0.06 0.03 -0.06 0.18 0.09 0.11 -0.05 -0.02 -0.02 -0.09 0.02 0.10 0.02 -0.05 -0.11 -0.06 -0.07 -0.04 -0.03 -0.07 -0.00 -0.06 0.05 0.09 -0.00 0.01 -0.06 -0.01 -0.02 0.04 -0.01 -0.29 -0.17 -0.08 0.10 -0.31 0.10 -0.02 -0.18 0.15 0.12 -0.02 0.14 0.09 0.05 0.28 -0.06 0.29 0.21 0.32 0.15 0.03 -0.00 -0.10 -0.17 -0.11 -0.08 -0.09 0.02 0.13 0.01 -0.11 0.01 -0.06 0.03 -0.01 0.01 0.17 -0.05 0.01 -0.04 -0.02 -0.07 0.04 0.09 -0.09 0.15 0.02 -0.04 -0.12 0.03 0.08 -0.09 -0.07 0.06 0.09 0.14 0.03 -0.03 -0.10 0.02 -0.07 -0.01 0.07 -0.07 -0.00 -0.01 -0.01 -0.06 0.11 -0.00 0.04 0.03 0.05 -0.06 0.08 0.06 0.02 0.02 -0.05 0.07 0.02 -0.03 -0.06 -0.00 0.10 0.07 -0.02 0.04 -0.04 -0.01 0.03 -0.12 -0.07 -0.05 0.06 -0.08 -0.02 0.05 0.03 0.00 0.00 -0.06 -0.01 -0.10 0.16 0.00 0.09 -0.12 -0.20 -0.06 0.12 -0.07 -0.09 0.01 0.09 -0.10 0.11 0.12 0.05 0.04 -0.08 -0.13 -0.03 -0.12 -0.14 0.04 0.07 -0.26 -0.10 -0.00 0.18 -0.17 -0.14 0.01 -0.11 -0.20 -0.08 -0.18 -0.08 0.28 -0.01 0.19 0.08 -0.07 -0.05 0.08 0.16 0.11 0.07 0.05 -0.03 -0.17 -0.08 -0.11 0.14 0.09 -0.01 -0.08 -0.00 0.08 -0.08 -0.01 -0.11 -0.08 -0.01 0.05 -0.07 -0.03 -0.03 -0.03 0.03 0.01 -0.04 -0.03 0.07 -0.03 0.08 -0.10 -0.00 -0.11 0.31 0.19 0.04 -0.01 -0.10 -0.01 0.01 -0.06 0.05 -0.05 -0.08 -0.05 0.00 0.06 0.01 -0.05 0.06 -0.04 -0.02 0.15 0.04 -0.06 0.01 -0.03 0.13 0.03 0.02 0.00 -0.05 -0.04 0.05 0.02 0.01 0.00 -0.09 0.01 -0.02 -0.05 -0.03 -0.02 0.03 0.10 -0.01 0.07 0.10 -0.07 -0.13 -0.08 0.02 0.11 -0.01 0.05 -0.02 -0.06 0.13 0.02 0.02 -0.07 0.11 -0.08 -0.01 0.28 -0.10 0.35 0.22 0.03 -0.08 -0.12 0.02 0.03 -0.16 -0.03 0.02 -0.09 -0.01 0.02 -0.06 -0.02 -0.12 0.00 -0.07 -0.06 0.14 -0.04 0.09 0.06 0.18 0.15 0.05 0.04 -0.07 0.04 0.16 -0.08 0.21 0.08 0.04 -0.05 -0.12 -0.08 0.03 0.03 -0.10 0.03 0.00 -0.09 -0.07 -0.03 -0.00 -0.01 -0.03 -0.01 -0.06 -0.02 -0.07 -0.00 0.04 -0.03 0.04 -0.02 -0.02 -0.01 -0.09 0.25 0.11 -0.00 -0.01 0.06 0.06 -0.03 0.02 -0.05 0.09 0.09 0.12 0.01 -0.09 0.01 0.13 -0.02 0.10 0.08 -0.15 -0.00 -0.02 -0.01 -0.05 0.07 0.06 -0.01 -0.04 0.00 -0.03 0.05 -0.02 0.01 -0.05 0.01 -0.07 -0.06 0.02 0.09 0.01 -0.03 0.06 -0.02 0.06 -0.13 0.12 0.16 0.19 -0.01 -0.13 -0.00 -0.08 -0.00 0.06 0.03 0.06 -0.01 0.18 -0.02 0.15 0.10 -0.26 -0.13 0.31 0.13 -0.02 -0.05 0.02 -0.03 -0.03 0.01 -0.11 -0.00 0.13 -0.18 -0.11 -0.03 0.05 0.08 -0.07 0.13 -0.02 -0.01 0.15 0.02 -0.04 -0.09 -0.01 0.20 0.26 0.05 0.16 0.09 -0.05 -0.14 0.15 0.06 -0.15 0.16 0.08 -0.11 0.01 -0.16 0.15 -0.05 -0.03 -0.03 -0.14 -0.04 0.14 -0.05 -0.04 -0.02 -0.05 -0.07 0.07 -0.01 -0.01 -0.08 -0.10 0.10 0.11 -0.05 0.08 0.05 -0.01 -0.06 -0.02 -0.00 -0.04 -0.01 -0.01 -0.06 -0.15 -0.01 0.01 0.13 -0.02 -0.02 -0.06 -0.03 0.04 0.14 -0.03 0.00 0.07 -0.01 0.04 -0.05 -0.08 -0.02 0.13 -0.05 -0.00 0.01 -0.07 -0.06 0.07 -0.01 0.01 -0.05 0.06 0.04 -0.01 -0.00 0.01 -0.01 -0.02 -0.09 -0.26 0.01 0.03 0.21 -0.13 -0.13 -0.00 0.01 0.03 -0.07 -0.01 -0.03 -0.12 -0.03 0.09 0.27 -0.03 0.11 0.09 -0.17 -0.10 0.09 -0.12 -0.02 0.03 -0.02 0.01 -0.11 0.03 0.05 -0.03 -0.04 0.13 -0.15 0.09 -0.03 0.07 0.24 0.09 -0.04 0.15 0.12 -0.11 -0.18 -0.06 -0.09 0.03 -0.04 0.21 0.02 -0.02 0.00 -0.03 -0.00 -0.01 0.00 0.01 -0.01 -0.07 -0.02 0.04 0.01 0.01 -0.01 -0.07 -0.04 0.02 0.03 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.00 0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.04 0.01 0.04 0.03 -0.01 0.03 0.05 -0.02 0.04 0.04 -0.03 0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.06 -0.04 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.03 -0.01 0.04 0.02 0.06 0.03 -0.00 0.03 0.03 0.03 0.02 -0.01 -0.02 0.02 0.06 -0.02 0.04 0.05 -0.04 0.01 -0.04 0.02 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.11 0.08 0.03 0.02 0.05 0.02 0.11 0.03 0.03 -0.08 -0.10 -0.07 0.02 0.41 0.23 -0.33 -0.46 -0.09 -0.26 0.09 -0.09 0.49 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.00 -0.00 -0.06 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.04 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.02 -0.00 0.07 0.04 -0.00 0.02 -0.03 0.05 -0.01 0.00 0.03 -0.02 -0.01 -0.00 0.26 0.21 0.49 0.26 0.13 -0.49 -0.42 -0.33 0.04 -0.04 -0.01 0.04 0.06 0.02 0.03 0.00 0.01 -0.05 0.06 -0.05 0.01 0.10 0.04 -0.00 0.00 0.02 -0.03 -0.11 -0.06 -0.09 0.02 0.02 -0.03 -0.04 -0.05 0.07 0.02 -0.02 0.01 -0.04 0.03 0.07 0.04 -0.07 0.00 -0.06 -0.10 0.03 0.01 0.01 0.05 -0.02 0.02 0.07 -0.01 0.05 0.04 0.02 0.04 0.02 0.01 0.07 -0.03 0.02 0.06 -0.06 0.04 -0.05 0.02 -0.05 -0.02 0.03 0.02 -0.01 -0.02 -0.09 -0.09 0.03 0.02 0.01 -0.01 -0.07 0.10 -0.11 -0.01 -0.01 0.00 -0.08 0.08 -0.04 -0.06 0.06 0.05 0.07 0.04 0.03 0.04 0.01 0.04 -0.03 0.04 0.06 0.01 0.07 -0.06 0.04 0.05 -0.12 -0.02 -0.13 0.03 0.04 0.02 -0.02 0.02 0.00 0.00 -0.08 0.11 -0.20 -0.02 0.16 -0.10 0.02 -0.02 0.04 -0.01 0.01 -0.03 -0.05 -0.02 0.01 -0.44 -0.10 0.23 0.29 0.11 0.16 -0.18 0.18 -0.44 0.00 -0.01 -0.03 -0.10 -0.05 0.03 -0.01 -0.01 0.01 -0.04 -0.03 0.02 -0.04 -0.01 0.02 0.01 -0.06 0.11 0.10 0.21 0.08 0.03 -0.14 -0.12 0.01 0.03 0.03 -0.03 -0.02 0.08 0.03 0.02 -0.12 0.01 -0.02 -0.19 0.05 -0.01 -0.12 0.02 0.03 -0.10 0.03 0.05 0.04 0.01 0.07 0.10 0.04 0.07 0.04 0.01 -0.05 -0.01 -0.01 -0.00 0.01 -0.03 -0.05 0.09 -0.01 0.00 0.02 0.07 0.05 -0.07 -0.01 0.01 0.00 0.00 0.01 0.00 0.05 -0.01 -0.13 0.03 0.03 -0.10 0.07 0.25 0.11 -0.03 -0.23 -0.13 0.02 0.08 0.14 -0.02 0.11 0.27 0.00 0.01 0.13 -0.01 0.02 0.02 -0.01 -0.00 0.03 0.07 0.03 -0.22 0.18 0.14 -0.02 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.00 -0.26 -0.12 0.20 0.28 -0.01 0.14 -0.09 0.11 -0.26 0.22 -0.13 -0.02 -0.07 -0.02 0.02 0.00 -0.00 0.02 0.07 0.06 0.06 -0.07 0.02 0.03 0.06 0.02 -0.01 -0.04 -0.07 -0.06 -0.15 0.25 0.09 0.07 -0.11 0.10 0.05 -0.05 -0.05 -0.00 0.03 -0.17 -0.09 0.07 -0.13 -0.04 0.08 -0.08 -0.14 0.02 -0.18 -0.11 0.09 0.11 -0.15 0.06 -0.02 0.07 -0.13 0.08 -0.01 0.07 0.03 0.01 -0.03 0.06 0.07 0.02 -0.01 -0.04 0.01 -0.02 0.08 -0.02 0.05 -0.05 0.01 0.02 0.04 -0.04 0.02 -0.05 0.09 -0.05 -0.15 0.01 -0.23 -0.18 -0.00 -0.04 -0.22 0.23 0.13 -0.11 0.10 0.33 -0.18 0.06 0.04 0.04 -0.08 -0.08 -0.07 -0.03 -0.02 -0.03 0.03 -0.06 0.10 -0.05 0.06 0.09 -0.03 0.05 0.01 0.00 0.12 -0.02 0.02 -0.04 -0.16 -0.02 0.04 0.03 -0.06 0.02 0.04 -0.04 0.02 0.02 -0.02 0.01 0.04 -0.02 -0.01 -0.08 0.03 -0.12 0.01 0.03 -0.02 0.00 0.06 0.13 0.03 0.03 -0.02 -0.00 -0.04 0.04 -0.02 -0.02 0.03 -0.00 -0.04 -0.13 0.01 -0.06 -0.00 -0.01 0.02 0.03 -0.05 0.03 0.12 -0.05 0.02 0.08 -0.06 0.04 0.10 -0.07 0.04 0.14 -0.04 -0.02 -0.12 -0.05 -0.00 -0.05 -0.01 -0.03 0.02 -0.02 0.02 -0.10 0.02 -0.01 -0.00 -0.00 0.01 0.08 0.02 -0.00 -0.03 0.19 -0.02 -0.03 0.02 -0.01 -0.01 0.11 -0.08 0.05 -0.08 0.05 0.12 -0.07 0.05 0.19 0.03 0.01 0.06 0.03 -0.03 -0.15 -0.02 -0.08 -0.30 -0.04 -0.03 -0.16 0.03 0.04 0.07 0.03 -0.02 -0.04 0.03 0.00 -0.05 0.23 -0.07 -0.24 0.38 0.09 0.06 0.03 -0.01 0.01 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.09 -0.12 0.23 0.33 -0.17 0.17 0.05 -0.01 -0.09 -0.05 0.03 0.05 -0.06 0.01 -0.05 -0.03 -0.03 -0.03 -0.06 -0.00 0.09 -0.11 -0.08 0.00 -0.09 -0.06 0.03 -0.04 -0.15 -0.11 0.01 0.17 0.06 -0.02 0.13 0.00 0.02 -0.03 -0.02 0.09 -0.02 -0.05 0.09 0.01 0.01 0.10 -0.01 -0.01 0.09 -0.04 -0.04 0.09 -0.01 0.08 0.09 -0.04 0.00 -0.00 -0.00 -0.06 0.00 0.08 -0.03 -0.04 0.02 -0.03 -0.05 -0.05 0.05 0.03 0.03 0.10 0.11 0.04 -0.06 0.01 0.01 0.01 0.03 -0.01 0.01 0.12 -0.02 -0.03 0.07 -0.04 -0.05 -0.11 -0.26 -0.21 0.03 0.25 0.09 0.08 0.01 0.16 0.09 -0.04 0.00 0.09 -0.05 0.02 0.10 0.17 0.11 0.01 -0.03 0.24 0.12 0.01 -0.28 0.29 0.15 0.03 -0.07 -0.02 -0.14 -0.09 0.02 0.08 0.15 0.02 -0.03 -0.12 -0.07 0.13 0.18 -0.08 0.09 -0.04 0.06 -0.10 0.03 -0.04 0.01 0.02 -0.00 0.01 -0.03 0.04 -0.12 0.02 0.02 -0.02 -0.14 -0.09 -0.06 0.03 0.02 -0.01 0.02 0.03 0.03 -0.01 -0.05 -0.02 0.04 0.03 0.03 -0.01 0.01 0.00 -0.03 -0.01 0.02 -0.04 -0.01 0.00 -0.05 0.01 0.01 -0.03 0.01 0.02 -0.04 0.02 -0.03 -0.04 0.02 -0.01 0.04 0.01 0.02 -0.01 -0.03 0.01 -0.02 -0.02 -0.08 0.01 0.02 -0.02 0.14 0.08 0.16 -0.03 -0.02 0.02 0.06 0.00 -0.00 -0.00 -0.01 -0.00 -0.07 0.02 0.02 -0.02 0.01 0.03 0.02 0.02 0.02 -0.02 -0.08 -0.03 -0.04 0.01 -0.06 -0.03 0.03 -0.02 -0.04 0.01 -0.02 0.35 0.37 0.17 0.13 -0.07 0.47 -0.02 -0.02 0.08 -0.07 -0.06 -0.01 -0.07 -0.10 -0.28 -0.14 0.03 0.15 0.34 0.01 -0.07 0.08 0.04 -0.06 -0.08 -0.00 -0.04 0.04 -0.05 0.08 -0.00 -0.00 0.02 -0.11 0.04 -0.14 0.00 -0.02 0.01 0.05 -0.09 -0.09 -0.02 -0.01 0.00 0.36 -0.03 0.26 -0.01 -0.06 -0.05 -0.00 0.05 -0.08 0.00 0.04 0.00 -0.03 -0.04 0.11 0.03 0.02 -0.01 0.01 0.02 -0.00 0.04 0.02 0.04 -0.00 0.02 0.04 0.04 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.02 0.05 -0.09 0.00 0.00 -0.00 0.06 -0.08 0.09 -0.01 0.01 0.01 -0.14 0.00 0.11 -0.02 0.01 0.01 -0.11 0.07 -0.04 0.05 0.03 0.07 -0.02 0.03 0.08 -0.05 -0.09 -0.09 -0.01 0.09 -0.05 0.05 -0.04 -0.04 0.00 -0.04 -0.05 0.05 0.00 0.20 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.17 0.05 0.34 -0.35 -0.12 0.01 -0.02 -0.01 0.01 -0.04 0.01 0.00 -0.03 0.00 0.01 0.06 -0.01 -0.23 -0.31 0.22 -0.15 -0.08 0.04 -0.00 -0.02 0.02 -0.03 -0.02 0.01 -0.02 -0.11 0.23 -0.04 0.00 -0.02 0.00 0.04 0.05 0.05 0.02 -0.01 0.03 -0.04 -0.02 0.08 0.00 0.06 0.02 -0.12 -0.16 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.04 0.02 -0.00 0.01 0.01 -0.02 -0.08 0.03 -0.04 -0.07 -0.00 0.00 0.03 0.01 0.00 0.05 -0.09 -0.07 0.04 0.01 0.03 -0.01 -0.07 0.05 0.05 0.01 -0.02 0.01 0.08 -0.13 0.02 0.00 0.01 0.01 0.23 -0.07 -0.08 -0.02 0.01 -0.01 0.03 -0.05 -0.16 0.03 -0.06 -0.15 -0.02 0.06 0.15 0.01 0.08 0.03 -0.01 0.02 0.07 0.01 0.03 0.11 0.05 -0.06 -0.01 0.17 -0.13 -0.00 0.14 -0.15 0.00 -0.00 0.01 0.01 0.00 0.02 0.01 0.10 0.23 -0.18 0.41 -0.13 -0.13 0.45 -0.12 -0.14 -0.01 -0.02 -0.03 -0.04 0.03 -0.02 -0.03 0.03 -0.01 -0.03 0.01 -0.00 0.01 0.05 -0.08 0.01 -0.04 -0.01 -0.05 0.17 0.01 0.05 0.01 -0.04 0.12 0.02 0.03 0.06 0.03 0.10 -0.09 0.03 0.10 0.01 0.01 -0.02 -0.11 -0.08 -0.02 -0.02 -0.10 0.07 -0.01 -0.10 0.08 -0.04 -0.08 -0.11 0.10 -0.07 -0.10 -0.00 0.08 0.05 0.06 0.07 0.04 0.02 0.04 0.01 -0.14 -0.02 0.01 0.02 -0.01 -0.03 -0.03 0.05 -0.01 -0.01 0.02 -0.02 -0.05 -0.11 -0.05 -0.03 0.01 0.01 0.10 -0.11 0.06 -0.12 -0.10 -0.24 0.21 -0.11 -0.18 0.14 0.00 0.09 -0.03 0.09 0.09 -0.04 0.17 0.11 0.09 0.14 0.10 -0.15 -0.06 -0.04 -0.02 0.02 -0.02 -0.02 0.02 -0.01 -0.03 -0.13 0.05 -0.07 -0.18 -0.06 -0.01 -0.05 0.03 -0.06 0.01 0.03 -0.07 0.03 0.03 0.09 0.17 0.18 0.22 -0.19 0.13 0.24 -0.26 0.14 0.02 -0.03 0.03 0.03 -0.01 0.04 -0.07 0.06 0.04 -0.07 0.14 -0.02 -0.02 -0.01 0.06 0.06 0.01 0.02 0.02 0.00 -0.12 -0.02 -0.05 -0.02 -0.05 0.05 -0.01 -0.05 -0.04 -0.00 0.06 0.02 -0.15 -0.01 0.04 -0.08 0.08 0.05 0.10 -0.04 0.09 0.09 0.08 -0.01 -0.00 0.01 -0.02 -0.08 0.02 -0.02 -0.04 -0.02 -0.05 0.01 -0.05 0.06 0.03 -0.04 0.04 -0.00 -0.05 -0.09 0.03 -0.10 -0.08 -0.10 0.06 -0.02 -0.02 0.07 -0.08 0.04 0.09 0.10 0.30 -0.08 0.14 0.26 -0.02 0.07 -0.07 -0.03 -0.14 -0.06 0.10 -0.05 0.03 -0.03 -0.10 -0.12 -0.06 -0.05 -0.02 -0.07 -0.14 0.02 -0.02 -0.06 -0.05 -0.08 -0.09 0.01 -0.12 -0.14 -0.10 -0.00 0.17 -0.05 0.20 -0.07 -0.07 0.16 -0.05 -0.05 0.04 0.22 0.18 0.20 -0.17 0.11 0.22 -0.24 0.12 0.02 -0.06 0.06 -0.00 0.02 -0.03 -0.10 0.01 0.02 0.08 -0.07 0.02 0.09 -0.01 -0.02 -0.04 0.02 -0.04 0.12 0.05 0.01 -0.09 0.04 0.04 -0.05 0.14 -0.04 -0.01 -0.00 -0.01 -0.01 -0.15 -0.07 -0.02 -0.14 -0.07 -0.09 -0.03 0.06 0.04 -0.04 0.08 -0.03 0.06 -0.05 0.01 0.05 -0.04 0.11 0.09 -0.04 -0.06 0.01 0.02 -0.06 0.07 -0.06 0.04 -0.01 -0.02 -0.10 -0.10 0.05 0.10 0.05 0.10 0.03 -0.02 -0.02 -0.03 0.04 -0.02 -0.23 0.03 0.24 0.13 0.01 0.31 0.24 0.08 0.06 -0.10 0.12 0.08 -0.06 0.13 -0.01 0.05 0.12 -0.00 -0.07 0.04 -0.01 -0.11 -0.15 0.04 -0.09 -0.08 -0.02 0.10 0.05 0.03 0.11 0.09 0.10 -0.04 0.22 -0.06 0.20 -0.07 -0.07 0.16 -0.04 -0.05 -0.01 -0.20 -0.13 -0.13 0.11 -0.07 -0.15 0.17 -0.08 0.06 -0.07 0.08 0.00 -0.00 0.00 -0.06 -0.01 0.02 -0.00 -0.01 -0.00 0.05 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.06 -0.10 0.06 -0.10 -0.05 -0.04 0.17 -0.03 -0.01 0.03 0.02 -0.01 0.10 0.16 -0.05 0.11 0.19 0.03 0.01 -0.12 -0.05 0.01 -0.13 -0.02 0.01 0.06 -0.06 0.01 0.03 0.04 0.02 -0.08 0.01 -0.04 -0.02 -0.04 0.06 -0.05 -0.00 0.01 0.01 -0.07 -0.06 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.11 -0.09 -0.47 -0.06 -0.08 -0.51 0.25 0.18 0.14 0.10 -0.17 -0.12 0.00 -0.06 -0.01 -0.07 -0.05 -0.07 0.00 -0.01 -0.00 -0.09 -0.10 0.03 -0.07 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.13 -0.03 0.11 -0.04 -0.04 0.08 -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 -0.02 -0.00 0.01 -0.02 0.03 0.01 0.01 0.01 -0.01 0.00 -0.05 -0.01 0.04 -0.00 0.00 -0.00 -0.01 -0.02 -0.10 0.00 -0.00 0.02 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 -0.04 0.01 -0.00 0.03 -0.02 -0.03 -0.00 0.02 0.00 0.02 -0.01 -0.00 0.03 0.04 -0.02 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.04 0.00 -0.00 -0.00 0.03 0.03 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.01 0.01 0.04 0.43 0.66 0.56 0.04 -0.05 -0.03 -0.03 0.04 0.06 0.05 -0.02 -0.06 -0.00 -0.02 -0.02 0.02 0.02 -0.01 0.04 0.02 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.02 -0.05 0.02 -0.04 0.02 0.01 -0.04 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.02 0.00 0.03 -0.05 0.01 0.03 0.02 0.06 -0.04 0.01 -0.06 -0.00 0.03 -0.01 0.02 -0.04 0.02 0.08 -0.00 -0.02 -0.12 0.04 0.02 -0.07 0.00 -0.08 0.00 0.02 0.01 -0.02 -0.12 -0.07 0.06 0.17 0.05 -0.06 -0.07 -0.01 0.08 0.04 0.05 0.04 0.16 0.04 -0.04 -0.14 0.02 -0.02 0.00 -0.10 -0.07 0.01 0.02 -0.01 0.03 0.02 0.01 -0.03 0.01 0.00 0.00 0.09 0.02 0.09 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.05 -0.06 -0.09 -0.00 0.07 -0.02 -0.30 -0.30 -0.39 0.06 -0.17 -0.04 0.02 0.11 0.35 0.03 -0.15 -0.35 -0.15 -0.02 -0.05 -0.01 -0.02 0.00 0.02 0.01 -0.03 0.08 0.02 0.04 0.09 0.05 0.08 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.16 -0.08 -0.08 0.07 -0.05 -0.09 0.10 -0.05 -0.02 0.03 0.01 0.02 -0.00 0.01 0.06 0.00 0.02 0.08 -0.01 -0.00 -0.05 -0.01 0.06 -0.02 0.04 -0.05 0.04 -0.11 -0.02 -0.18 -0.04 -0.03 -0.06 -0.01 -0.04 -0.11 -0.06 0.02 0.08 0.02 0.13 -0.11 -0.03 -0.11 0.15 0.02 0.08 -0.04 0.10 -0.12 0.23 0.02 -0.11 -0.01 0.12 0.11 -0.06 -0.13 -0.10 -0.14 -0.07 0.04 0.00 0.02 0.04 0.03 0.01 -0.04 0.06 0.05 -0.03 0.10 0.01 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.01 0.01 0.07 0.08 -0.13 0.15 0.03 0.12 -0.24 -0.03 0.01 0.28 -0.10 -0.30 -0.13 0.03 0.29 -0.26 0.07 0.01 0.04 0.05 -0.02 0.06 0.05 -0.03 0.10 0.01 0.08 0.07 0.03 0.08 0.04 -0.11 0.03 -0.08 0.04 0.02 -0.07 0.01 0.02 0.03 -0.18 -0.09 -0.08 0.06 -0.05 -0.09 0.10 -0.04 -0.04 0.02 -0.04 -0.01 0.02 0.02 -0.04 0.03 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.03 -0.01 0.01 -0.00 -0.04 -0.07 -0.06 -0.02 0.01 -0.01 0.12 -0.07 0.04 -0.01 -0.02 0.01 0.02 0.01 0.03 -0.02 0.00 0.02 0.03 0.01 0.01 -0.01 0.01 -0.02 0.04 0.00 -0.01 -0.01 0.02 0.01 0.11 0.15 0.12 0.06 -0.17 -0.09 0.03 -0.04 -0.00 0.00 0.01 0.00 -0.07 -0.05 0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.06 0.01 -0.01 -0.07 0.06 0.02 0.03 -0.16 0.39 0.28 0.05 -0.03 -0.06 -0.03 -0.01 -0.01 -0.18 0.60 0.35 -0.06 -0.08 0.03 -0.05 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.05 0.13 -0.03 0.09 -0.03 -0.04 0.08 -0.03 -0.03 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.05 -0.01 0.01 0.01 0.05 0.05 0.04 0.02 0.03 0.01 -0.12 0.02 -0.06 0.02 -0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.02 0.01 -0.03 -0.00 -0.03 0.03 -0.04 0.01 0.02 -0.02 -0.01 -0.04 -0.06 -0.08 -0.09 0.07 -0.10 -0.07 -0.02 0.05 0.02 -0.00 0.01 0.01 0.07 0.05 -0.04 -0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.02 0.06 0.01 0.00 -0.01 -0.05 0.20 0.14 -0.05 0.03 0.09 0.01 0.01 -0.07 -0.17 0.75 0.44 0.05 0.06 -0.03 0.05 0.05 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.05 -0.13 0.03 -0.08 0.03 0.03 -0.07 0.02 0.02 -0.00 0.03 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.05 0.02 -0.00 -0.01 0.01 0.02 0.05 0.06 0.10 -0.01 0.00 0.00 -0.15 -0.05 0.08 0.01 -0.02 0.01 0.18 -0.03 -0.03 0.01 0.03 -0.03 -0.00 -0.10 -0.11 0.02 0.09 0.03 0.10 -0.06 0.05 0.00 -0.07 0.05 0.00 0.09 -0.04 -0.06 -0.12 0.03 -0.07 0.07 -0.02 -0.14 0.06 -0.04 0.14 0.03 -0.08 0.06 -0.05 -0.06 0.02 0.04 0.04 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 0.08 -0.10 0.04 -0.14 -0.01 0.20 -0.19 -0.16 -0.03 0.14 0.06 -0.02 -0.04 -0.00 -0.08 0.12 -0.09 0.23 -0.58 -0.32 -0.08 -0.10 0.00 0.06 0.06 -0.14 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 0.02 -0.02 0.01 -0.02 0.02 -0.03 -0.02 -0.03 -0.01 -0.01 0.04 0.02 0.02 -0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.04 -0.02 0.00 0.04 0.05 0.00 0.00 -0.00 -0.08 -0.02 0.02 -0.01 0.01 0.01 0.05 0.01 -0.04 0.03 -0.05 -0.03 0.06 -0.05 -0.03 0.04 -0.14 -0.07 0.01 0.00 0.03 0.02 -0.01 0.02 -0.01 0.04 0.00 -0.01 -0.04 -0.01 -0.04 0.00 -0.02 -0.03 0.01 0.02 0.07 0.02 -0.03 -0.09 0.27 0.15 0.03 0.01 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.05 0.00 -0.06 -0.07 0.04 -0.10 -0.13 0.13 -0.26 -0.20 -0.02 -0.04 -0.08 -0.00 0.04 -0.00 -0.18 0.67 0.38 -0.07 -0.09 0.02 0.00 0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.06 -0.01 0.04 -0.01 -0.03 0.04 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.06 -0.05 0.03 -0.01 0.03 -0.03 0.03 0.06 0.09 -0.01 -0.01 0.01 -0.12 -0.04 0.05 0.00 -0.00 -0.00 -0.04 0.17 -0.14 0.03 0.01 0.09 0.01 -0.07 -0.10 -0.02 0.02 0.01 -0.15 0.07 0.00 0.02 0.04 0.01 -0.13 -0.10 0.13 0.11 0.04 -0.12 -0.03 -0.11 -0.11 0.14 -0.03 0.18 0.01 0.07 -0.07 0.00 -0.07 -0.01 0.04 0.03 0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.11 0.12 0.03 0.01 -0.23 -0.20 -0.15 -0.44 -0.00 0.13 0.18 -0.08 0.02 -0.36 0.14 0.01 0.28 0.00 -0.12 -0.08 -0.08 -0.10 0.01 0.04 0.05 -0.12 0.01 0.00 -0.01 0.02 0.01 0.01 0.00 0.01 -0.00 0.00 0.01 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.08 0.02 0.01 -0.03 0.03 0.06 -0.06 -0.02 0.01 0.02 -0.00 0.05 -0.01 0.06 -0.01 -0.00 0.01 -0.07 -0.09 -0.01 -0.04 -0.02 -0.15 -0.28 -0.12 -0.13 0.05 -0.02 -0.00 -0.04 -0.04 0.02 -0.07 0.01 -0.01 0.01 -0.11 -0.01 -0.01 0.11 0.02 0.09 0.02 0.06 0.05 0.01 -0.04 0.15 0.37 0.17 -0.01 0.15 0.04 -0.13 0.09 0.01 0.02 -0.03 -0.00 0.13 0.09 -0.09 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.13 -0.11 0.03 0.09 -0.02 -0.05 -0.20 -0.10 -0.16 0.30 0.10 0.06 0.08 0.03 -0.01 -0.11 -0.13 0.09 -0.09 -0.03 0.14 0.17 -0.07 0.08 0.05 0.04 -0.01 -0.00 0.02 -0.03 -0.02 -0.03 0.13 -0.28 0.06 -0.15 0.05 0.07 -0.15 0.06 0.05 -0.01 0.05 0.02 0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.03 -0.00 0.01 0.04 -0.06 0.01 -0.04 -0.04 -0.02 -0.02 0.01 0.06 0.01 0.02 0.03 0.02 -0.02 -0.06 -0.03 -0.03 0.11 -0.10 0.19 -0.12 -0.03 -0.01 -0.14 -0.02 -0.01 0.11 0.11 -0.10 0.14 0.01 -0.02 0.07 0.27 -0.00 -0.01 -0.17 -0.02 -0.10 -0.05 -0.09 -0.11 -0.03 0.06 0.04 0.14 0.11 -0.10 -0.10 0.05 -0.07 0.02 0.01 -0.03 0.02 -0.04 0.05 0.03 -0.04 0.06 -0.00 0.07 0.01 0.00 -0.00 0.01 -0.01 0.01 0.19 0.31 0.20 -0.09 -0.14 0.06 -0.12 0.04 0.01 0.22 -0.22 0.06 -0.01 -0.24 0.03 -0.03 0.15 0.22 -0.22 -0.02 -0.07 0.09 0.11 -0.03 0.02 -0.00 0.07 0.04 0.01 -0.03 0.09 0.05 0.08 0.06 -0.12 0.03 -0.05 0.01 0.04 -0.06 0.04 0.02 0.03 -0.14 -0.06 -0.04 0.05 -0.02 -0.04 0.05 -0.04 0.02 -0.01 0.01 0.02 -0.01 0.03 0.00 0.01 0.01 -0.04 0.00 0.03 -0.01 -0.00 -0.01 0.05 0.03 0.01 -0.02 0.04 -0.01 0.02 -0.06 -0.10 0.02 0.02 -0.00 -0.06 0.00 -0.03 -0.00 0.06 0.04 0.04 -0.02 -0.04 0.01 0.04 -0.04 0.03 -0.04 0.06 -0.04 -0.00 0.04 0.03 -0.03 -0.02 -0.05 -0.02 -0.03 -0.07 0.05 0.02 0.02 -0.01 -0.00 -0.01 -0.07 -0.09 -0.01 -0.01 0.01 0.02 -0.00 0.04 -0.00 0.00 0.00 0.01 -0.01 0.00 0.08 0.00 -0.16 0.02 -0.04 0.06 -0.02 0.06 0.01 -0.23 0.72 0.47 -0.02 -0.03 -0.01 0.07 -0.01 -0.10 -0.07 -0.10 -0.11 -0.02 -0.03 0.01 -0.00 0.01 -0.02 0.02 -0.01 -0.08 0.09 0.06 0.07 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.07 -0.03 -0.01 0.05 -0.01 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.04 -0.03 0.08 0.00 0.00 0.01 -0.13 -0.12 0.10 -0.01 -0.01 0.00 0.17 0.03 0.02 0.00 -0.02 0.01 -0.04 0.09 -0.01 -0.01 -0.01 -0.01 -0.05 0.08 -0.16 -0.01 -0.01 0.03 -0.00 0.00 -0.02 -0.02 -0.03 -0.00 0.01 0.02 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 0.02 0.02 0.01 -0.01 -0.02 -0.11 0.00 0.01 -0.01 -0.10 0.07 -0.06 0.00 0.00 -0.00 0.01 -0.01 0.07 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.04 -0.03 -0.00 0.03 0.04 0.00 -0.06 -0.03 0.16 -0.43 -0.42 -0.02 0.04 0.00 0.02 -0.01 0.00 -0.08 0.22 -0.08 -0.01 -0.01 -0.00 0.00 0.01 -0.02 0.01 -0.05 -0.36 0.28 0.24 0.19 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.05 -0.11 -0.07 -0.01 0.19 -0.01 0.04 -0.04 -0.12 0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 0.03 0.05 0.06 0.05 -0.07 -0.03 -0.02 -0.02 -0.06 -0.02 -0.01 -0.06 0.01 -0.01 -0.09 0.09 -0.02 0.01 -0.02 -0.05 -0.06 -0.06 0.07 -0.02 0.12 0.16 0.07 -0.03 -0.16 0.01 0.05 -0.08 0.05 -0.05 0.09 -0.06 0.00 0.09 0.09 -0.07 -0.07 -0.01 0.06 -0.01 -0.02 -0.04 -0.05 0.03 0.00 -0.03 0.00 0.03 0.05 0.00 0.00 0.02 0.05 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.14 -0.04 -0.36 -0.00 0.02 0.33 -0.05 -0.05 -0.05 0.08 -0.42 -0.40 -0.06 0.00 0.04 0.15 0.01 -0.06 -0.06 -0.07 0.06 -0.06 -0.12 0.01 0.01 0.06 -0.11 0.02 0.05 0.21 -0.11 -0.11 -0.06 -0.01 0.01 -0.02 -0.03 0.03 -0.04 0.02 -0.06 -0.02 0.00 -0.08 -0.01 -0.03 -0.08 -0.01 -0.06 0.07 0.04 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.02 0.05 -0.01 -0.01 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.00 -0.02 -0.04 0.03 0.04 -0.05 0.05 0.02 -0.00 -0.03 0.02 0.02 -0.01 -0.02 0.02 0.08 -0.01 0.01 -0.03 0.01 -0.04 -0.05 -0.03 0.05 -0.05 0.03 -0.02 -0.03 -0.02 -0.02 -0.09 -0.01 0.02 -0.01 0.01 -0.00 0.04 0.01 0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.05 0.26 -0.10 0.17 0.39 0.04 -0.03 0.06 -0.01 0.04 0.13 -0.04 0.14 0.52 -0.13 0.10 0.52 0.01 0.03 -0.02 -0.06 -0.14 0.00 0.00 0.08 -0.13 -0.01 -0.02 -0.07 0.03 0.04 0.01 -0.01 0.00 -0.02 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.00 0.04 0.01 0.01 0.03 0.01 0.03 -0.03 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.05 0.00 0.01 0.01 -0.01 -0.12 -0.01 -0.01 -0.01 -0.00 0.05 -0.10 -0.07 -0.01 -0.00 0.01 0.06 -0.08 0.10 0.01 -0.00 -0.01 0.07 -0.06 -0.09 -0.01 0.01 0.05 0.00 -0.05 -0.15 0.01 -0.02 0.01 -0.04 0.05 0.04 0.03 0.03 0.08 -0.04 0.02 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.11 0.01 0.01 -0.01 -0.08 0.35 0.20 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.04 -0.12 -0.36 -0.01 0.03 -0.02 0.02 0.02 0.03 -0.13 0.23 0.39 0.09 -0.12 -0.33 -0.05 -0.13 -0.34 0.05 -0.11 -0.13 -0.01 -0.02 0.00 -0.00 0.01 -0.02 -0.02 -0.02 -0.11 0.03 0.07 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.03 -0.01 -0.01 0.07 0.00 0.02 -0.01 -0.04 0.00 -0.00 0.00 0.02 -0.02 0.06 -0.01 -0.01 -0.03 0.03 -0.02 -0.08 0.00 0.02 0.02 0.00 -0.08 -0.03 0.01 0.02 -0.03 -0.03 0.02 -0.14 -0.00 0.00 0.00 -0.03 -0.08 -0.02 0.01 0.00 -0.03 -0.01 0.04 0.15 -0.00 0.03 -0.03 0.04 -0.06 -0.04 -0.02 -0.03 -0.09 0.04 -0.02 -0.00 -0.01 -0.00 -0.01 -0.05 0.04 -0.07 0.01 -0.02 0.03 -0.08 0.21 0.13 -0.01 -0.01 -0.01 0.05 0.01 0.03 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.03 0.14 0.39 0.02 -0.03 0.08 -0.00 0.02 -0.03 -0.04 0.28 -0.02 -0.09 0.14 0.41 0.04 0.16 0.42 0.01 -0.12 -0.02 0.03 0.10 0.00 0.01 -0.07 0.09 -0.01 0.08 0.17 -0.08 -0.10 -0.03 0.00 0.03 0.02 0.05 -0.05 0.04 -0.02 0.07 0.02 0.01 -0.13 -0.03 -0.05 -0.07 -0.03 -0.09 0.11 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.01 -0.09 -0.00 -0.00 0.02 -0.01 0.08 0.08 0.00 0.01 0.00 0.04 0.02 -0.07 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 0.03 0.09 0.00 -0.02 -0.05 -0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.03 -0.05 0.01 -0.01 0.02 0.07 -0.12 0.12 0.02 -0.02 -0.02 -0.04 -0.04 -0.05 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.05 -0.11 -0.02 0.06 0.22 0.07 -0.06 -0.13 -0.00 -0.06 0.01 -0.02 0.04 0.10 -0.03 0.05 0.16 0.00 0.02 0.00 0.09 0.46 0.03 0.08 -0.31 0.37 0.01 -0.04 -0.06 0.03 0.05 0.01 0.01 0.11 0.10 0.25 -0.23 0.16 -0.09 0.33 0.08 0.01 0.05 -0.00 0.01 0.04 0.01 0.04 -0.05 -0.01 -0.03 0.03 -0.02 -0.00 0.00 0.00 0.04 -0.09 -0.01 -0.00 0.01 -0.01 0.04 -0.08 0.06 -0.00 -0.00 0.00 0.04 -0.01 -0.00 0.01 0.00 0.00 0.11 -0.11 0.05 -0.02 -0.01 0.00 -0.01 0.03 0.04 0.01 0.03 -0.04 -0.04 -0.01 -0.00 0.01 0.06 -0.01 -0.07 -0.03 0.01 0.04 -0.03 -0.01 0.08 -0.12 0.02 -0.01 -0.01 0.00 -0.16 0.36 -0.10 -0.01 -0.00 -0.00 -0.05 -0.04 -0.03 0.01 0.00 0.01 -0.03 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.04 -0.07 -0.08 0.10 0.09 0.00 -0.00 -0.00 -0.02 0.05 0.06 -0.10 0.04 0.01 0.04 0.00 0.09 -0.02 -0.02 -0.01 -0.00 0.41 0.06 0.11 -0.29 0.30 0.00 0.02 0.03 -0.01 -0.02 0.00 0.03 0.10 0.12 0.24 -0.23 0.17 -0.12 0.35 0.08 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.05 0.01 -0.01 0.00 -0.01 -0.00 -0.02 0.00 -0.03 -0.02 0.02 -0.01 -0.04 0.01 -0.03 0.01 -0.01 0.00 0.01 -0.03 0.05 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.03 -0.01 0.02 -0.04 0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.01 0.04 0.02 0.02 -0.00 -0.00 0.00 -0.08 -0.03 0.01 -0.00 -0.00 -0.00 -0.04 -0.00 0.02 0.02 0.04 0.03 0.04 -0.05 -0.01 -0.04 0.03 -0.01 -0.03 -0.01 -0.05 0.01 0.00 0.04 0.04 0.03 0.02 0.01 -0.05 0.04 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.17 -0.31 -0.34 0.11 0.45 0.07 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.11 0.16 -0.07 0.04 0.46 0.04 0.27 -0.34 -0.22 -0.03 0.03 -0.01 0.00 -0.00 0.00 -0.04 -0.05 -0.10 -0.00 0.03 -0.04 0.04 0.05 0.07 -0.01 -0.01 0.00 0.11 -0.04 -0.03 0.04 0.00 0.00 -0.03 0.00 0.05 -0.03 -0.02 0.02 0.01 0.01 0.03 0.02 0.06 -0.04 -0.06 -0.02 0.01 0.01 0.10 -0.04 -0.11 -0.04 0.01 0.04 -0.04 -0.01 0.12 -0.07 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.06 -0.01 0.00 0.00 0.03 0.02 0.03 0.01 -0.00 0.04 0.02 0.02 0.03 0.01 -0.02 0.02 -0.01 -0.07 -0.14 -0.12 0.15 0.10 0.11 -0.09 -0.08 0.00 0.07 0.06 -0.15 0.04 -0.06 0.03 0.01 0.11 -0.02 -0.04 0.01 0.13 -0.33 -0.08 -0.24 0.24 -0.13 0.06 -0.06 -0.05 0.01 0.14 0.03 -0.05 -0.11 -0.14 -0.30 0.28 -0.16 0.12 -0.37 -0.08 0.07 -0.08 -0.06 -0.02 0.14 -0.01 0.05 -0.07 -0.08 -0.01 0.00 0.01 0.00 -0.00 0.01 0.01 0.06 0.09 -0.02 0.06 -0.10 -0.03 -0.02 -0.06 -0.02 -0.02 0.02 0.04 -0.10 0.11 0.07 0.02 0.01 -0.03 0.04 -0.05 -0.05 -0.03 0.01 0.02 -0.03 -0.03 0.04 0.07 -0.06 -0.03 -0.03 -0.04 -0.02 0.13 0.01 -0.08 -0.04 -0.01 0.01 -0.02 0.05 0.02 0.02 -0.02 0.01 0.01 -0.01 0.05 -0.08 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.03 0.04 0.01 0.08 -0.00 -0.02 -0.03 0.03 -0.06 0.03 -0.06 0.06 0.30 -0.12 0.07 -0.33 0.12 -0.09 0.14 0.06 0.06 0.05 -0.11 0.03 0.01 0.01 -0.14 -0.24 -0.02 -0.04 0.03 -0.11 0.22 0.05 0.18 -0.13 0.05 0.08 -0.05 -0.02 -0.02 0.19 0.04 0.07 0.01 0.11 0.19 -0.19 0.12 -0.10 0.25 0.06 0.13 -0.23 -0.13 -0.06 0.19 -0.03 0.05 -0.08 -0.12 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.03 -0.07 0.11 -0.00 0.01 0.02 0.02 0.03 -0.04 0.03 -0.04 0.02 -0.06 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.04 0.04 -0.00 0.01 -0.05 -0.00 0.03 -0.10 0.02 0.06 0.08 -0.07 -0.04 -0.03 0.08 -0.04 0.06 0.04 -0.01 -0.01 -0.03 -0.03 0.03 0.01 -0.00 0.01 0.05 0.03 -0.00 -0.00 -0.01 0.01 -0.04 -0.02 -0.08 -0.01 0.01 0.01 -0.04 0.07 -0.03 -0.01 0.19 0.49 0.01 -0.08 -0.48 0.05 -0.05 0.02 -0.09 -0.03 0.00 -0.12 0.09 0.23 0.15 -0.09 -0.26 -0.07 -0.01 -0.03 0.03 -0.03 -0.01 -0.02 0.01 0.00 -0.05 0.00 -0.02 0.05 -0.16 -0.02 -0.03 0.04 -0.02 -0.02 0.03 -0.02 0.03 -0.03 -0.01 -0.13 0.29 0.13 0.07 -0.15 0.04 -0.02 0.04 0.11 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.06 0.04 0.13 0.03 -0.05 0.08 0.00 -0.02 -0.08 0.01 0.02 -0.03 0.05 -0.03 0.01 -0.04 -0.01 -0.03 -0.03 0.04 0.04 -0.00 -0.02 0.02 0.02 -0.00 -0.05 -0.01 0.05 0.04 -0.02 0.06 0.06 0.03 0.02 -0.08 -0.08 -0.02 0.03 0.06 -0.05 -0.01 0.06 -0.04 0.02 -0.03 -0.01 0.00 -0.04 -0.09 -0.03 0.03 0.02 0.00 0.03 0.07 -0.06 -0.03 -0.02 -0.06 0.08 -0.05 -0.05 -0.03 0.05 -0.02 0.09 -0.08 -0.41 -0.08 0.15 0.36 0.00 -0.02 0.01 -0.05 0.05 0.01 -0.07 -0.05 -0.22 0.06 0.07 0.24 -0.05 -0.01 -0.01 -0.14 0.17 0.02 0.10 0.02 -0.03 -0.02 -0.02 -0.02 0.04 -0.11 -0.02 0.23 -0.30 0.11 0.04 -0.12 0.13 -0.15 0.14 0.06 -0.09 0.23 0.09 0.05 -0.09 0.03 -0.00 0.02 0.07 0.00 -0.01 0.01 0.00 -0.00 0.01 0.13 0.02 -0.08 0.03 -0.02 0.04 -0.03 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.07 0.13 -0.00 -0.00 -0.02 -0.04 -0.01 -0.09 -0.02 -0.01 0.02 0.03 -0.04 -0.10 0.00 0.05 0.04 -0.01 0.05 0.06 0.02 0.04 -0.08 -0.06 -0.01 0.03 0.03 -0.04 0.00 -0.03 0.04 -0.01 -0.03 -0.00 -0.02 0.10 0.03 0.00 0.02 0.01 -0.00 -0.03 -0.10 0.06 -0.01 -0.01 -0.03 -0.13 0.06 0.04 -0.02 0.03 -0.01 0.07 -0.05 -0.29 -0.11 0.16 0.32 0.03 -0.03 0.17 0.02 0.04 -0.01 -0.03 -0.10 -0.28 0.01 -0.00 0.11 -0.03 -0.02 0.00 0.11 -0.12 0.02 0.09 -0.12 0.01 0.00 -0.03 -0.01 0.03 -0.05 -0.01 -0.31 0.50 -0.08 0.10 0.02 -0.10 0.15 0.00 -0.04 -0.05 0.13 0.05 0.03 -0.03 0.02 0.01 -0.00 0.04 0.00 -0.00 0.00 0.02 -0.01 0.04 -0.03 -0.01 -0.01 0.08 -0.02 0.03 -0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.15 0.06 0.00 0.03 -0.01 -0.00 -0.13 -0.07 0.04 -0.02 -0.01 0.02 0.11 0.02 -0.02 -0.02 -0.13 -0.02 -0.02 0.00 -0.05 0.04 0.02 0.03 -0.12 0.08 -0.00 -0.03 0.02 -0.01 -0.09 0.02 -0.11 0.00 0.02 0.01 0.00 0.01 -0.00 -0.02 0.02 -0.01 0.04 -0.08 -0.02 0.03 -0.02 -0.00 -0.08 0.11 -0.03 -0.12 -0.05 0.28 -0.07 0.08 0.24 0.04 -0.01 -0.02 0.34 0.17 -0.08 0.07 -0.06 -0.16 -0.16 -0.06 -0.22 -0.11 -0.10 0.04 -0.02 0.02 -0.00 -0.08 0.03 0.02 0.15 -0.19 0.03 0.10 -0.14 0.02 0.06 -0.11 0.01 -0.03 0.01 0.01 -0.02 -0.03 0.00 -0.12 0.44 0.14 0.10 0.03 0.07 0.05 -0.04 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 0.02 -0.01 -0.01 0.04 0.02 -0.01 0.00 0.01 0.02 -0.04 0.00 0.03 0.02 0.01 -0.10 0.02 -0.03 -0.10 -0.02 0.01 0.07 0.02 -0.00 0.07 -0.00 0.01 -0.02 0.01 -0.00 0.02 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 0.02 -0.03 0.01 -0.03 0.18 0.49 -0.04 0.15 0.57 0.02 -0.01 0.00 -0.08 -0.03 0.02 0.04 -0.13 -0.37 0.08 -0.11 -0.33 0.04 0.03 -0.01 -0.02 0.02 0.00 -0.06 0.02 0.02 -0.03 0.04 -0.00 -0.03 0.04 -0.01 0.04 -0.08 0.00 -0.02 0.00 0.01 -0.01 -0.02 0.00 0.03 -0.11 -0.04 -0.02 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.11 -0.06 -0.06 -0.00 0.00 -0.00 -0.03 0.02 0.09 -0.00 -0.00 0.01 -0.03 -0.05 0.12 -0.01 -0.00 0.00 0.12 -0.03 -0.10 0.01 0.01 -0.01 0.01 -0.05 -0.07 -0.01 0.01 0.00 0.01 0.07 0.04 -0.00 0.04 0.02 -0.01 -0.01 -0.01 0.03 -0.04 -0.02 -0.09 0.11 -0.09 -0.00 -0.00 0.00 0.14 0.11 0.03 0.00 -0.01 0.00 -0.13 0.08 -0.00 0.00 0.00 0.00 0.15 -0.09 -0.01 -0.00 -0.00 -0.00 0.05 -0.01 -0.25 -0.03 -0.01 -0.20 0.11 -0.05 0.16 -0.02 -0.02 -0.00 -0.00 -0.02 0.06 -0.01 -0.01 0.18 0.01 0.00 -0.01 -0.19 0.13 0.03 -0.42 0.15 0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.26 -0.47 0.02 -0.10 -0.01 0.07 -0.04 -0.17 0.02 -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 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.02 0.05 0.01 -0.01 -0.05 0.01 -0.03 -0.10 -0.01 0.02 0.10 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.06 -0.08 -0.31 -0.02 0.08 0.31 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.08 0.18 0.59 0.07 -0.17 -0.57 0.01 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 0.01 0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.07 -0.06 0.09 -0.00 0.00 0.01 0.05 0.10 -0.15 -0.00 0.00 0.01 0.05 0.05 -0.05 0.01 -0.00 -0.01 -0.04 -0.14 0.20 -0.00 -0.01 -0.00 0.05 0.03 0.00 -0.01 -0.06 0.03 0.00 -0.02 -0.02 0.01 -0.00 -0.03 -0.05 0.04 0.02 -0.01 0.01 -0.00 0.05 0.01 0.02 0.01 0.01 0.00 0.08 0.06 -0.04 -0.01 0.00 0.00 -0.12 0.12 -0.03 0.01 -0.01 -0.00 0.10 -0.11 0.01 -0.02 -0.09 -0.08 -0.02 0.02 0.14 0.01 -0.00 0.01 0.12 0.05 -0.09 -0.02 0.07 0.18 -0.03 -0.03 -0.21 -0.05 -0.20 0.17 -0.01 0.01 0.00 -0.03 0.01 0.01 -0.32 0.31 -0.19 -0.04 0.16 0.01 0.02 -0.03 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.08 -0.48 -0.11 -0.09 -0.18 -0.09 -0.10 0.10 -0.06 0.00 0.00 0.00 0.02 -0.01 0.03 -0.01 -0.00 0.00 0.25 -0.01 0.14 0.00 -0.00 -0.00 -0.05 -0.07 0.10 0.00 0.00 -0.00 0.03 -0.02 0.05 0.00 0.00 0.00 -0.00 0.09 -0.13 0.00 0.01 0.00 0.04 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.05 0.00 -0.02 -0.03 0.00 -0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.22 -0.01 -0.13 0.00 0.00 0.00 -0.01 -0.03 0.05 0.01 -0.00 -0.00 -0.19 0.23 -0.17 -0.00 0.00 -0.00 0.07 -0.15 0.02 0.06 -0.02 -0.01 0.02 0.03 -0.10 -0.00 0.00 -0.01 0.18 0.11 0.01 -0.00 -0.07 0.03 -0.05 0.01 0.01 -0.01 0.12 -0.12 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.08 0.15 0.14 -0.29 0.31 -0.21 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.16 -0.37 -0.16 -0.08 -0.05 -0.08 0.06 -0.16 -0.19 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.32 0.11 -0.13 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 -0.01 -0.00 -0.00 -0.13 0.02 0.01 0.00 0.01 -0.01 -0.00 0.04 0.02 0.00 0.00 -0.00 0.00 -0.05 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 -0.08 0.08 -0.00 -0.00 0.00 -0.06 -0.05 -0.03 0.00 -0.00 0.00 -0.36 0.13 0.17 -0.00 0.00 -0.00 0.12 -0.15 -0.00 0.00 -0.00 0.00 0.06 -0.04 0.07 0.08 -0.03 0.02 -0.15 0.06 -0.05 -0.02 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.09 -0.03 -0.01 0.01 -0.01 -0.41 0.20 0.18 -0.19 0.18 -0.05 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.18 -0.26 0.06 0.15 -0.23 0.10 0.07 -0.20 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 -0.01 -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 -0.01 -0.04 -0.00 -0.01 0.01 -0.01 0.00 0.02 0.01 -0.00 0.04 0.01 -0.00 -0.00 -0.03 0.02 0.08 -0.08 0.03 0.10 0.09 -0.01 -0.15 -0.12 0.02 -0.09 0.13 -0.05 -0.05 0.02 0.00 0.01 -0.00 0.02 0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.53 -0.12 0.11 0.56 0.04 0.01 -0.01 -0.01 -0.02 -0.04 -0.03 -0.02 -0.07 -0.35 0.09 0.06 0.35 -0.08 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.02 -0.01 0.01 0.17 0.14 -0.01 -0.02 0.01 -0.05 -0.12 -0.15 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.03 -0.01 -0.06 0.00 -0.05 0.01 0.02 -0.02 0.00 0.02 -0.00 0.03 0.15 0.11 0.03 0.13 0.16 -0.03 0.05 -0.01 0.05 -0.03 -0.02 0.06 -0.03 -0.01 -0.12 0.44 0.14 0.36 -0.40 0.07 0.25 -0.44 0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.19 -0.10 -0.00 -0.02 -0.02 -0.04 -0.16 0.10 0.01 0.02 0.02 0.02 -0.01 0.01 -0.00 -0.01 0.00 -0.04 0.03 0.02 -0.01 0.00 0.01 -0.00 0.02 -0.01 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.07 0.16 -0.13 0.02 0.15 -0.04 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.27 0.43 -0.08 0.40 -0.23 -0.18 0.49 -0.24 -0.05 0.02 -0.05 -0.02 -0.05 0.05 -0.01 -0.03 0.06 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 0.04 0.01 0.00 -0.02 -0.00 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.02 0.05 0.04 -0.07 0.02 0.01 0.02 0.03 -0.02 0.05 0.02 -0.02 0.03 0.01 -0.11 0.04 -0.03 -0.12 0.01 -0.02 0.15 -0.05 0.04 0.15 -0.03 -0.01 -0.05 0.01 0.00 -0.07 0.02 -0.13 0.06 0.01 -0.02 0.03 -0.05 -0.10 -0.03 -0.00 0.00 0.01 -0.01 -0.02 0.03 0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 -0.32 0.18 -0.12 0.22 0.13 -0.04 0.21 -0.12 -0.16 0.19 0.08 -0.06 0.15 -0.39 0.15 -0.27 -0.41 0.09 0.12 -0.03 0.10 0.03 0.03 -0.02 0.06 0.02 -0.04 -0.01 0.02 -0.02 0.03 0.01 0.04 -0.04 0.06 -0.01 0.07 -0.04 -0.02 0.07 -0.04 -0.01 -0.02 0.05 0.02 0.04 -0.06 0.00 0.01 -0.02 0.03 -0.02 0.01 -0.01 0.00 -0.00 0.01 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 0.01 -0.01 -0.12 0.04 0.05 0.02 0.01 0.01 -0.06 0.03 -0.05 0.02 -0.01 0.03 -0.07 0.01 0.01 -0.01 -0.06 0.02 -0.03 0.07 -0.03 0.06 0.05 -0.01 0.05 -0.05 0.02 -0.03 -0.01 -0.00 0.25 -0.12 -0.02 -0.02 0.01 -0.03 0.12 0.03 -0.00 -0.02 0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.15 0.09 -0.04 0.39 0.02 0.02 -0.38 0.28 0.18 0.07 0.07 -0.00 0.21 -0.41 0.16 -0.22 -0.25 0.05 0.10 -0.03 0.08 -0.05 -0.03 0.02 -0.07 -0.01 0.04 0.00 -0.00 -0.02 0.03 0.00 0.03 0.03 -0.04 0.01 -0.04 0.02 0.02 -0.05 0.04 0.01 -0.02 0.01 0.01 0.02 -0.04 0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.04 0.06 -0.01 0.00 -0.00 0.10 -0.00 0.06 0.02 0.01 0.00 -0.04 -0.05 -0.01 0.03 -0.00 0.01 -0.04 0.00 -0.00 -0.02 0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 0.01 -0.12 0.02 -0.10 0.02 0.01 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 -0.07 -0.04 0.08 -0.00 -0.00 -0.00 0.05 0.03 -0.05 0.32 -0.03 0.05 -0.17 0.01 -0.04 -0.05 0.02 0.00 0.15 0.07 0.02 -0.14 0.28 -0.10 0.07 0.06 -0.01 0.45 -0.03 0.29 -0.02 -0.02 0.01 -0.00 0.01 -0.01 -0.05 -0.08 -0.25 0.22 0.11 0.22 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.13 -0.04 0.10 0.03 -0.28 -0.05 -0.09 0.18 0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.04 -0.01 -0.04 -0.04 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.32 -0.02 0.05 0.36 -0.03 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.23 0.50 -0.19 -0.39 -0.49 0.11 -0.05 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 -0.03 -0.02 -0.03 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 0.02 0.01 -0.01 -0.00 0.04 0.01 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.04 -0.07 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 -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 -0.00 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.09 0.08 0.14 0.01 0.00 -0.01 -0.06 -0.06 -0.11 -0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.25 -0.41 0.13 0.11 0.31 -0.33 0.01 0.01 0.03 -0.02 -0.02 -0.02 0.09 0.13 0.22 0.25 -0.34 0.16 -0.12 0.41 0.02 0.01 0.01 -0.01 0.00 0.03 0.01 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.03 -0.00 -0.00 -0.00 0.03 0.04 -0.04 -0.01 0.01 -0.00 0.01 -0.02 0.03 -0.01 0.00 -0.00 0.05 -0.02 0.06 0.01 -0.01 0.01 -0.03 -0.04 -0.00 0.02 0.01 0.00 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.03 0.01 0.00 0.01 -0.01 0.00 -0.05 0.02 -0.06 0.01 0.00 -0.00 -0.06 0.01 -0.04 -0.01 -0.01 -0.01 0.13 0.07 -0.07 0.00 0.00 0.01 -0.09 -0.05 0.06 0.16 -0.01 0.02 -0.15 0.01 -0.03 -0.04 0.03 0.00 0.09 0.04 0.01 -0.05 0.08 -0.03 0.11 0.11 -0.02 0.33 -0.05 0.24 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.11 0.12 0.38 -0.19 -0.23 -0.21 -0.00 -0.01 -0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.00 0.17 0.13 -0.12 0.03 0.36 0.10 0.15 -0.31 -0.19 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.15 0.00 -0.04 -0.01 -0.01 -0.02 -0.05 -0.02 0.02 -0.02 0.03 -0.04 0.01 0.01 -0.00 -0.04 0.00 0.01 0.04 0.04 -0.04 0.10 -0.03 0.03 0.02 -0.09 0.01 0.00 -0.00 0.00 -0.05 0.05 -0.02 -0.03 -0.02 0.00 0.03 0.02 -0.00 -0.00 -0.02 0.04 -0.12 -0.02 -0.04 0.08 0.04 0.00 0.33 0.01 0.12 0.00 -0.01 -0.01 0.04 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 -0.31 0.08 -0.05 -0.20 0.13 -0.00 0.35 0.22 -0.13 -0.11 0.16 -0.06 0.03 0.02 -0.01 -0.35 0.09 -0.28 -0.04 0.01 0.01 -0.05 -0.01 0.03 -0.23 0.21 -0.17 -0.15 -0.01 -0.09 0.00 -0.01 -0.01 -0.02 0.02 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.02 -0.02 0.13 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.00 0.10 0.00 0.03 -0.02 -0.03 -0.06 0.01 -0.00 0.01 -0.03 0.08 -0.11 0.06 0.05 -0.03 -0.10 -0.00 0.03 -0.10 -0.03 -0.01 0.24 -0.12 0.09 -0.06 -0.12 0.03 0.03 -0.00 0.00 -0.07 0.08 -0.04 -0.08 -0.03 -0.00 0.05 -0.00 0.01 -0.06 -0.02 0.11 0.16 0.01 0.09 0.20 0.10 -0.00 -0.16 -0.01 -0.05 0.00 -0.03 -0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 0.01 0.01 -0.01 -0.26 0.01 -0.03 -0.23 0.11 -0.02 -0.39 0.28 -0.05 -0.02 -0.05 -0.03 -0.23 0.28 -0.10 0.11 0.07 -0.02 -0.14 -0.05 -0.05 -0.16 0.02 0.05 -0.15 -0.02 0.10 0.14 -0.14 0.09 0.06 0.04 0.03 -0.00 -0.02 -0.02 -0.05 0.04 -0.01 -0.02 -0.00 0.01 -0.02 -0.03 0.01 -0.00 -0.08 -0.02 -0.01 0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.02 -0.00 0.01 0.01 0.03 0.05 -0.01 -0.01 0.01 -0.08 0.03 0.04 0.09 0.05 -0.00 0.06 0.01 -0.03 -0.10 -0.02 -0.02 -0.08 -0.09 0.01 -0.12 -0.13 0.02 0.05 0.07 -0.01 -0.06 0.03 -0.02 0.00 0.01 -0.00 0.06 0.01 0.01 0.09 -0.01 -0.09 0.10 0.03 0.01 -0.13 -0.07 -0.01 0.02 -0.00 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.71 0.03 0.08 -0.31 0.06 -0.03 -0.01 0.02 0.05 0.18 0.08 -0.05 -0.00 0.03 -0.01 0.20 0.18 -0.03 -0.26 -0.02 -0.13 0.10 -0.01 -0.03 0.10 0.00 -0.07 0.00 -0.02 -0.01 -0.02 0.04 -0.01 0.00 0.00 0.01 0.03 -0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.00 0.00 -0.00 0.01 0.04 0.08 0.00 -0.00 0.00 -0.12 0.03 0.04 -0.06 -0.01 -0.02 0.11 0.01 -0.08 0.04 0.01 0.00 0.22 0.00 0.02 0.09 -0.00 0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.01 -0.04 -0.05 0.01 -0.01 0.03 -0.01 0.05 0.03 -0.11 -0.03 -0.03 0.03 -0.19 -0.10 -0.02 -0.03 0.00 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.54 -0.03 -0.07 -0.01 0.04 -0.01 -0.45 0.27 0.16 -0.06 -0.03 -0.02 -0.18 0.24 -0.09 -0.09 -0.06 0.01 0.07 0.02 0.03 0.23 -0.03 -0.07 0.15 0.00 -0.09 0.02 -0.01 0.02 0.02 -0.02 0.02 0.02 -0.01 0.02 0.04 -0.04 0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -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 0.06 -0.06 0.02 0.09 0.01 0.02 0.02 0.00 -0.02 -0.04 -0.01 -0.00 0.04 0.16 -0.05 -0.17 -0.05 -0.02 -0.07 0.01 -0.01 -0.14 -0.04 -0.01 0.05 -0.09 0.03 0.08 0.01 0.01 -0.03 0.02 0.01 0.01 0.02 -0.03 -0.01 -0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.28 0.02 -0.05 0.77 -0.13 0.13 -0.07 0.01 0.05 0.20 0.06 -0.03 -0.07 0.17 -0.06 0.22 0.16 -0.03 -0.04 -0.01 -0.00 0.06 -0.02 -0.02 -0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.02 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.04 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 -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 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.05 0.02 0.01 -0.02 0.03 -0.00 0.01 -0.04 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.00 0.01 -0.00 0.00 0.57 -0.17 -0.20 -0.52 0.16 0.19 0.19 -0.19 0.12 -0.22 0.21 -0.13 0.03 0.01 0.06 0.09 -0.13 0.06 -0.06 0.13 -0.00 -0.03 -0.01 0.02 0.01 -0.07 -0.02 -0.03 0.07 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 0.04 0.02 -0.02 -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 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.02 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 0.03 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 0.03 -0.00 -0.02 -0.00 -0.01 0.31 -0.09 -0.11 -0.28 0.08 0.11 -0.36 0.36 -0.22 0.42 -0.40 0.24 0.02 0.00 0.03 0.04 -0.07 0.03 -0.03 0.07 -0.00 0.05 0.01 -0.04 -0.02 0.14 0.04 0.06 -0.14 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.06 0.03 -0.01 0.08 -0.00 0.04 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.16 0.06 -0.17 0.18 -0.10 0.21 -0.01 0.03 0.10 -0.02 0.02 -0.08 0.10 -0.04 -0.08 -0.17 0.04 0.02 -0.01 -0.02 -0.04 0.01 -0.05 -0.01 -0.01 -0.01 0.06 0.00 0.02 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.47 0.04 -0.07 0.40 -0.05 0.04 -0.06 0.06 0.00 0.04 -0.01 0.06 -0.07 0.09 -0.04 0.34 0.38 -0.05 0.05 -0.01 0.05 0.03 -0.00 -0.01 0.01 0.00 -0.01 0.05 -0.06 0.02 -0.18 0.15 -0.10 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.03 0.05 0.04 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.04 -0.00 0.00 0.00 0.05 0.10 -0.10 -0.00 -0.01 0.01 0.14 0.01 0.05 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.13 -0.16 0.17 -0.00 -0.00 -0.01 -0.07 0.02 -0.07 -0.00 -0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.04 0.00 0.00 0.07 -0.01 0.02 0.11 -0.06 -0.01 0.50 0.26 -0.29 0.02 -0.02 0.01 0.05 0.05 -0.01 -0.30 0.08 -0.22 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.27 -0.25 0.14 0.17 -0.20 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.13 -0.07 -0.00 -0.14 0.02 0.08 -0.06 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 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 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.05 -0.02 -0.01 0.01 -0.01 0.00 0.06 -0.10 0.02 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.29 0.15 0.11 -0.37 0.15 0.08 -0.05 0.05 -0.01 -0.03 0.05 -0.02 -0.18 0.47 -0.12 -0.36 0.20 -0.13 -0.22 0.35 0.17 -0.01 0.08 0.05 -0.00 0.09 -0.01 -0.06 0.06 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 0.02 -0.03 -0.00 -0.00 0.00 0.03 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 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.05 0.01 0.00 -0.00 -0.05 0.01 -0.04 -0.01 0.00 0.00 0.04 -0.05 0.01 -0.01 0.02 -0.00 0.02 -0.10 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.10 0.05 -0.07 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.04 -0.02 -0.02 0.06 -0.02 -0.02 -0.30 0.30 -0.08 -0.19 0.31 -0.12 0.04 -0.11 0.03 0.08 -0.04 0.02 0.06 -0.07 -0.04 -0.05 0.43 0.21 -0.03 0.41 -0.07 -0.30 0.26 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.01 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 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.01 0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.09 0.06 0.02 0.01 -0.02 0.00 0.09 -0.05 -0.02 -0.01 0.02 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.00 -0.05 0.02 -0.00 0.02 0.01 -0.01 0.02 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 0.44 -0.19 -0.19 0.51 -0.17 -0.13 -0.09 0.08 -0.03 -0.07 0.09 -0.05 -0.06 0.29 -0.11 -0.32 0.11 0.07 -0.30 0.12 0.11 0.01 -0.07 -0.05 0.06 -0.05 0.04 0.05 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.03 0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.01 -0.00 0.00 -0.03 0.01 -0.02 0.02 -0.01 -0.01 0.05 -0.08 0.01 -0.02 0.01 0.00 -0.06 0.09 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.02 -0.00 0.04 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 0.03 -0.12 0.03 0.04 -0.13 0.04 0.05 -0.34 0.32 -0.12 -0.25 0.34 -0.18 0.01 -0.06 0.02 0.07 -0.02 -0.02 0.06 -0.02 -0.02 0.02 -0.33 -0.23 0.23 -0.28 0.15 0.26 -0.27 0.11 -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 -0.01 0.00 0.00 -0.00 -0.12 0.06 0.01 -0.02 -0.00 -0.00 -0.05 -0.03 0.08 0.00 0.00 -0.00 0.02 -0.03 -0.01 0.08 0.00 0.02 -0.00 0.04 -0.01 -0.06 0.03 -0.02 0.05 -0.10 0.03 -0.03 -0.00 -0.00 0.06 -0.02 -0.06 -0.01 -0.00 -0.00 0.04 0.01 -0.02 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.05 -0.04 0.19 0.02 0.02 0.73 -0.33 -0.10 -0.09 -0.04 0.03 -0.13 0.32 -0.11 0.13 0.21 -0.05 0.02 -0.00 0.01 0.07 -0.06 -0.04 0.07 -0.04 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 -0.05 -0.02 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.03 -0.07 -0.01 0.00 -0.04 0.07 0.02 -0.05 -0.06 -0.01 -0.00 0.02 0.04 0.02 0.09 -0.06 0.03 -0.01 0.09 0.03 -0.02 0.51 0.24 -0.39 0.40 -0.22 0.24 -0.31 0.30 -0.22 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.02 -0.04 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.04 -0.01 0.02 -0.04 0.01 -0.01 0.02 0.03 0.01 0.03 -0.00 0.28 0.24 0.59 -0.43 0.09 0.20 0.48 -0.00 -0.14 -0.07 -0.01 0.06 -0.08 -0.00 -0.05 0.05 -0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.04 -0.14 -0.03 0.03 -0.08 0.12 0.12 -0.13 -0.27 -0.16 -0.29 -0.06 0.04 -0.07 0.06 -0.01 0.07 -0.14 0.12 0.13 0.00 -0.05 -0.27 -0.07 0.33 0.37 0.14 -0.05 0.04 0.56 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 0.00 0.05 0.01 -0.00 -0.03 -0.03 0.07 -0.01 0.00 -0.01 0.14 -0.03 0.02 -0.08 0.09 -0.03 -0.08 -0.05 0.01 -0.05 -0.07 0.01 -0.07 0.09 -0.03 0.13 0.06 -0.00 0.02 0.02 -0.07 -0.04 -0.01 0.00 0.02 0.00 -0.02 0.02 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.24 -0.10 0.05 0.09 -0.10 0.04 0.21 -0.08 -0.01 -0.11 -0.10 0.06 0.17 -0.45 0.16 -0.18 -0.35 0.08 0.11 -0.01 0.07 0.06 0.17 0.03 -0.04 0.09 -0.15 0.04 -0.04 -0.14 -0.09 -0.11 -0.03 -0.01 0.15 0.02 -0.06 -0.10 0.27 -0.09 -0.24 -0.04 0.03 0.01 -0.02 0.03 -0.00 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.01 -0.00 0.02 -0.02 0.01 0.02 0.01 -0.00 0.01 0.02 -0.00 0.02 -0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.04 0.01 -0.00 0.02 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.01 -0.06 0.03 -0.01 -0.03 0.03 -0.01 -0.06 0.02 0.00 0.03 0.03 -0.02 -0.04 0.12 -0.04 0.05 0.10 -0.02 -0.01 -0.00 -0.01 0.10 0.39 0.07 -0.10 0.21 -0.35 0.04 -0.05 -0.17 -0.11 -0.13 -0.04 -0.05 0.23 -0.02 -0.04 -0.19 0.43 -0.20 -0.40 -0.05 0.04 -0.05 -0.07 0.14 0.08 0.07 -0.04 0.04 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.03 -0.03 -0.06 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.03 -0.02 0.02 0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.11 0.01 -0.07 0.01 0.04 0.01 -0.01 0.02 -0.04 -0.06 0.06 0.59 0.45 0.33 0.18 -0.00 0.04 0.00 -0.01 -0.03 0.08 -0.03 -0.07 -0.01 0.02 -0.15 -0.09 0.24 0.21 0.11 -0.06 0.06 0.32 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 0.02 -0.00 0.00 -0.00 0.02 0.05 -0.04 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.05 0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.29 -0.45 -0.05 -0.02 -0.21 0.51 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.06 0.22 -0.04 -0.03 -0.17 0.38 -0.19 -0.36 -0.04 -0.03 0.00 0.03 -0.04 0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.03 0.00 -0.01 0.02 -0.02 -0.01 0.03 0.01 -0.01 0.02 -0.02 0.14 -0.06 -0.13 -0.08 -0.00 0.15 -0.04 0.03 0.13 -0.05 0.03 -0.08 -0.04 0.00 0.03 0.11 -0.03 0.03 -0.00 -0.03 0.04 0.03 -0.03 0.01 0.00 -0.01 -0.02 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 -0.50 0.01 -0.07 -0.47 -0.00 -0.06 0.33 -0.17 -0.02 0.19 0.11 -0.05 -0.13 0.01 -0.02 -0.28 -0.27 0.05 -0.16 0.00 -0.09 0.02 0.02 -0.00 0.01 0.01 -0.02 -0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.00 -0.00 0.01 -0.12 0.03 -0.10 -0.01 0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.03 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.07 0.13 0.00 -0.00 -0.01 0.08 -0.02 0.05 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 -0.01 -0.09 0.01 -0.01 0.03 -0.02 0.00 0.23 0.16 -0.15 -0.02 0.03 -0.01 -0.02 0.00 -0.00 0.75 -0.05 0.47 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.01 -0.02 0.11 0.12 0.02 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 -0.03 0.04 0.03 0.02 -0.02 0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.08 -0.07 0.02 0.01 0.01 -0.01 -0.10 -0.12 0.30 0.01 -0.00 0.01 -0.05 0.03 -0.01 -0.00 -0.03 0.01 -0.02 0.02 -0.01 0.06 0.02 0.00 0.04 -0.03 0.01 -0.06 -0.03 0.00 0.01 0.18 -0.32 -0.01 -0.00 -0.01 0.06 0.02 -0.06 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.01 -0.08 0.03 -0.02 -0.69 0.36 0.17 -0.09 -0.06 0.03 -0.01 0.12 -0.04 0.05 0.12 -0.03 -0.04 0.00 -0.03 0.07 0.02 -0.01 0.02 -0.01 -0.05 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.05 0.03 -0.01 0.03 -0.05 0.04 0.05 -0.00 0.00 0.01 0.00 -0.01 -0.01 -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 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.00 0.01 -0.15 -0.10 0.05 -0.01 -0.01 0.03 -0.02 -0.01 0.00 0.04 0.06 -0.02 0.06 -0.01 0.00 -0.00 -0.06 0.02 -0.05 0.04 -0.01 -0.03 0.13 -0.04 -0.01 -0.10 0.03 0.02 0.01 -0.04 0.12 0.05 -0.02 0.01 0.00 -0.01 -0.02 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.07 0.03 0.18 0.02 0.01 0.07 -0.03 0.00 0.69 0.47 -0.24 0.12 -0.19 0.07 0.12 0.05 0.00 -0.06 -0.01 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 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 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.03 0.04 0.00 -0.02 -0.09 -0.07 0.03 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.14 -0.21 0.06 0.07 0.21 -0.06 0.11 0.09 -0.02 -0.13 -0.10 0.01 -0.03 -0.17 0.05 0.16 0.22 -0.04 -0.00 0.02 -0.02 0.06 0.01 0.00 -0.00 0.01 0.04 0.00 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 -0.11 0.12 -0.04 0.15 -0.14 0.06 -0.30 0.16 0.03 0.47 0.32 -0.15 -0.17 0.11 -0.05 -0.21 -0.26 0.04 0.03 -0.01 0.02 0.01 0.01 0.00 0.01 0.00 -0.02 0.01 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.02 -0.00 0.00 -0.00 0.01 -0.05 -0.14 0.01 0.02 -0.02 -0.00 -0.01 0.02 0.05 0.07 -0.05 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.16 0.05 -0.04 0.18 -0.15 0.08 0.26 -0.07 0.05 -0.25 0.06 -0.05 -0.15 0.15 -0.06 0.12 -0.03 0.02 0.03 0.02 -0.07 -0.07 -0.05 0.04 -0.04 0.06 0.24 -0.01 -0.03 0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.34 -0.02 -0.03 0.32 0.02 0.05 -0.06 0.01 0.02 -0.42 -0.25 0.11 0.01 -0.24 0.08 0.07 -0.12 0.04 0.05 0.01 0.02 0.06 0.04 0.01 0.06 0.02 -0.09 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.01 -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 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.00 0.00 0.03 -0.12 -0.34 -0.01 -0.01 0.02 -0.05 0.02 0.03 -0.02 -0.03 0.02 0.05 0.00 -0.04 -0.01 -0.00 0.00 0.14 -0.02 0.02 -0.13 0.07 -0.05 -0.18 0.03 -0.03 0.18 -0.03 0.03 0.10 -0.07 0.03 -0.10 -0.01 -0.01 0.04 0.01 -0.09 0.03 0.02 -0.01 -0.12 0.15 0.60 0.01 0.02 -0.03 -0.02 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.24 -0.01 0.02 -0.23 0.01 -0.04 0.01 -0.01 0.03 0.20 0.10 -0.07 0.01 0.14 -0.04 -0.02 0.10 -0.03 -0.00 -0.01 0.00 0.14 0.09 0.02 0.14 0.06 -0.22 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 -0.07 -0.02 0.05 -0.01 -0.01 -0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.03 -0.03 0.00 -0.00 -0.00 0.12 0.19 -0.26 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.06 0.04 -0.04 0.01 -0.02 0.01 -0.01 0.04 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.04 -0.03 0.01 -0.00 0.00 0.01 -0.22 -0.34 0.46 -0.00 -0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.38 0.29 -0.18 -0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.29 0.10 -0.24 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.07 0.06 -0.19 -0.14 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.06 0.01 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.60 0.16 -0.35 -0.21 -0.38 -0.20 0.11 -0.10 0.48 -0.03 0.01 -0.03 -0.02 0.00 0.04 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.01 -0.05 -0.01 0.03 0.02 0.03 0.01 -0.00 0.00 -0.02 -0.44 0.17 -0.48 -0.25 0.01 0.49 0.36 0.32 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.04 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.21 -0.15 0.74 -0.24 -0.47 -0.25 0.00 0.00 -0.00 -0.00 0.00 0.01 0.08 0.03 -0.05 0.04 0.07 0.04 -0.04 0.03 -0.14 -0.02 0.01 -0.02 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.05 -0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.44 0.41 -0.04 -0.35 0.03 0.67 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.11 0.04 -0.12 0.08 -0.00 -0.15 -0.08 -0.07 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.05 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 -0.06 0.04 -0.20 0.02 0.04 0.02 -0.03 -0.03 0.00 0.01 -0.00 -0.03 0.57 0.14 -0.33 0.20 0.39 0.22 -0.12 0.09 -0.47 -0.07 0.03 -0.08 0.04 -0.00 -0.08 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.03 0.05 -0.00 -0.00 -0.00 -0.02 -0.02 -0.06 -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 -0.10 0.08 -0.35 -0.23 -0.46 -0.24 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.04 -0.01 0.01 0.21 0.40 0.20 0.11 -0.11 0.50 0.03 -0.01 0.03 -0.02 0.00 0.03 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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.04 0.03 0.06 0.03 0.18 0.17 -0.01 -0.07 0.01 0.12 0.09 0.02 -0.05 0.04 0.07 0.04 -0.02 0.02 -0.08 0.44 -0.17 0.46 -0.30 0.02 0.56 0.15 0.14 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 0.00 -0.07 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.00 -0.25 -0.24 0.02 -0.15 0.02 0.30 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.13 -0.06 0.15 0.17 -0.01 -0.35 0.56 0.50 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.05 0.00 0.00 -0.00 -0.03 -0.03 -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 0.12 -0.09 0.41 0.23 0.46 0.24 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.02 0.00 -0.02 0.22 0.42 0.21 0.10 -0.10 0.42 -0.02 0.01 -0.03 0.03 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.04 0.04 -0.00 -0.00 -0.00 -0.04 -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 0.01 0.01 0.01 0.01 0.49 0.47 -0.04 0.24 -0.03 -0.47 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 0.03 0.14 -0.01 -0.27 0.29 0.26 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 0.01 -0.00 -0.06 -0.02 0.00 0.03 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.51 0.14 -0.01 -0.07 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.65 0.29 -0.01 -0.35 0.25 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.05 -0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.68 -0.18 -0.01 -0.11 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 0.03 0.00 -0.54 0.39 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.01 0.00 -0.06 -0.03 0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.44 -0.12 0.02 0.15 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.63 0.28 -0.01 0.41 -0.30 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 -0.01 -0.08 0.02 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.12 0.94 -0.23 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.02 0.00 -0.15 0.11 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.52 -0.39 0.76 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.04 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.50 -0.52 0.69 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.19 -0.62 0.76 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 15.99491 15.99491 15.99491 15.99491 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 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 369.06912 1.0 0.00125 -0.00231 -0.0012 0.99978 0.02076 0.00234 -0.02076 0.99978 asymmetric 1 0.01390 0.00799 0.00701 0.28965 0.16649 0.14598 820467.5 45.99 58.23 63.38 81.58 88.29 91.56 101.65 111.17 128.30 141.45 178.08 179.99 198.30 221.18 236.58 260.89 286.41 303.67 325.61 355.84 393.05 407.53 463.61 478.73 494.55 547.66 579.69 599.36 642.31 685.59 700.07 731.46 764.85 790.12 841.72 856.23 868.25 880.18 896.22 931.70 955.53 1035.42 1039.51 1059.90 1088.84 1111.43 1113.02 1133.42 1158.33 1182.79 1210.47 1223.76 1255.36 1262.53 1290.56 1373.69 1384.04 1415.31 1431.66 1432.52 1491.09 1519.75 1532.24 1595.50 1597.21 1614.36 1639.61 1699.18 1702.68 1707.13 1719.24 1766.77 1784.99 1804.06 1851.76 1885.79 1906.72 1907.65 1916.94 1982.50 2004.42 2009.57 2036.51 2038.72 2076.23 2116.18 2117.36 2125.81 2135.79 2139.07 2153.37 2158.03 2189.59 2203.46 2222.69 2278.08 2337.87 2364.49 2365.59 2478.05 4359.90 4367.83 4406.87 4429.13 4456.19 4461.02 4463.09 4481.25 4491.85 4516.97 4557.59 4573.23 4589.02 4629.70 4883.53 5167.17 5179.65 0.312500 0.336556 0.337501 0.257358 -1860.333964 -1860.309907 -1860.308962 -1860.389105 211.192 88.295 168.675 0.000 0.000 0.000 0.889 2.981 43.610 0.889 2.981 35.078 209.415 82.334 89.987 1 0.594 1.983 5.704 2 0.594 1.981 5.236 3 0.595 1.980 5.068 4 0.596 1.975 4.569 5 0.597 1.973 4.413 6 0.597 1.972 4.341 7 0.598 1.968 4.135 8 0.599 1.964 3.959 9 0.602 1.957 3.678 10 0.604 1.950 3.487 11 0.610 1.929 3.041 12 0.610 1.928 3.020 13 0.614 1.916 2.834 14 0.619 1.899 2.626 15 0.623 1.886 2.498 16 0.630 1.865 2.315 17 0.637 1.841 2.142 18 0.643 1.824 2.034 19 0.650 1.801 1.908 20 0.661 1.767 1.750 21 0.676 1.723 1.576 22 0.682 1.705 1.514 23 0.707 1.631 1.299 24 0.715 1.610 1.247 25 0.722 1.588 1.195 26 0.750 1.511 1.037 27 0.768 1.464 0.952 28 0.780 1.434 0.904 29 0.806 1.369 0.807 30 0.833 1.302 0.720 31 0.843 1.280 0.693 32 0.864 1.231 0.637 33 0.887 1.180 0.584 34 0.904 1.142 0.546 35 0.942 1.064 0.476 36 0.953 1.042 0.458 37 0.962 1.024 0.444 38 0.971 1.007 0.430 0.230942e+26 25.363504 58.401626 0.801105e+10 9.903689 22.804087 0.100000e+01 0.000000 0.000000 0.278686e+09 8.445115 19.445597 0.103443e+08 7.014699 16.151942 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1490 -9.5305 -6.2122 11.5776 -131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742 40.0038 -24.0453 -15.9585 19.7805 -5.8589 2.9742 -54.4494 -99.3519 -56.2775 6.0143 -15.0138 -27.6841 -37.7293 -37.7159 -23.4716 -17.6245 -5853.2053 -3473.5598 -2101.4471 179.5282 102.0868 183.3682 146.7136 28.9830 0.9897 -1537.9150 -1389.4701 -958.5766 15.3987 -33.9787 98.0277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.6464631 3.667E-9 1.563E-5 0.3124996 0.3365565 -1860.3099066 -1860.3089624 -1860.3891055 29.4842155,-18.1592862,-11.3249293,-15.0516471,4.55871,1.2687483 C01 [X(C14H17N4O4S2)] 0.7603951 -1.9822269 4.0299435 -1.0266716 -0.7051653 -0.0662243 -0.4608974 -1.3501317 -0.1580998 0.0648809 -0.088768 -0.6303663 -0.5858377 -0.2883155 -0.2253043 -0.0874558 -1.2473848 -0.4138574 -0.1212685 -0.5843164 -0.6889842 -1.9010706 0.6875731 0.008751 0.616475 -0.7362754 0.0028194 -0.3934339 0.1442373 -0.916753 -2.4777346 -0.2410686 -0.6049535 0.0071353 -0.7544116 -0.0996103 -0.5337554 -0.1633771 -0.6635386 -0.8785881 0.2524064 0.1843769 0.2369885 -0.7754486 -0.4138655 0.1598183 -0.3952348 -2.0946509 -1.1492091 0.2003419 -0.0789586 0.0716154 -1.3036324 -0.4797678 -0.1553477 -0.4056709 -0.811441 -1.9910253 -0.6413217 0.6403269 -0.4606067 -0.7921107 0.0852894 0.7841159 0.1664671 -0.8939962 -1.3877429 0.6792311 -0.129786 0.6855914 -1.5590078 -0.2469184 0.0596072 -0.5652106 -0.5728569 -1.6951933 0.3166479 0.7975995 0.3580482 -1.6236236 -0.918119 0.808346 -1.1542629 -1.752474 -2.2246746 -0.4671399 -0.9377742 -0.6232252 -0.9869538 -0.484545 -1.0537443 -0.3956997 -0.9508704 0.9148461 0.5881926 -0.1257431 0.8730587 0.6081025 -0.2089839 -0.033293 -0.0421514 0.1272703 0.935177 -0.6091124 0.1341253 -0.5753029 0.1373517 -0.0801678 0.1863895 -0.281609 0.1416105 -0.2837183 -0.2409093 0.0881567 0.0147408 -0.0095426 -0.0124738 0.0859614 -0.0274394 -0.1775541 -0.0394574 0.0735701 -0.0161566 -0.0302446 0.0172738 -0.0592001 -0.0049119 0.0712286 -0.1441702 -0.0334339 0.0773443 0.0495947 0.0019894 0.0621215 -0.074261 0.0774213 -0.0323909 -0.1786181 -0.1036759 0.0564132 0.0536622 0.0478556 -0.0641217 -0.0156842 -0.0182739 0.0058239 -0.1921177 2.2574317 1.3188474 -0.7762368 0.3459156 2.0141006 0.9819637 -1.1188852 0.7964265 1.3392553 2.1001545 0.0743434 0.8427019 -0.6744948 2.3602031 0.793316 0.4752606 1.2961769 0.9471935 2.6003242 -1.3830861 -0.7078843 -0.9097622 1.0988032 0.5792962 0.0311542 0.5694757 3.0160264 3.1803848 0.0538714 0.7058333 0.2716108 1.9555688 0.8944094 0.7997202 0.7062288 1.2811622 1.0720902 -0.1691571 -0.1546625 -0.2211014 0.5235718 0.0096617 -0.270924 0.1019643 0.44554 0.9850131 0.310939 0.2219815 0.5182788 0.6368666 0.1590091 0.364776 0.0704526 0.5428669 -0.0755273 -0.0267378 0.0536119 -0.0787976 -0.037763 0.0858817 0.0763416 0.0249812 0.0560713 -0.0400799 -0.0370681 -0.0291023 -0.1122244 -0.0500529 0.0418877 -0.0460023 0.1127572 -0.0124576 0.1077077 0.0015172 -0.012879 0.0089064 -0.076534 0.0638707 -0.0398775 0.0692054 0.1699846 0.1359554 0.0285576 -0.0274051 0.0220294 -0.0148759 0.0723717 -0.0179779 0.0339715 0.1558376 0.1061103 -0.1031683 0.083202 -0.0075108 0.2474337 -0.0154822 -0.1180443 -0.0142919 0.3845767 0.5155783 0.1481637 0.1636242 0.2217795 0.283885 -0.015134 0.0694651 0.1054312 0.4833673 -0.1026111 0.0678021 -0.0422549 0.0712556 0.0767399 0.038463 -0.0707122 0.0190923 0.1713639 -0.0505421 -0.0890187 0.0031772 -0.119676 0.019822 0.0306788 -0.0035953 0.0142699 0.1835267 0.2997285 -0.0603041 -0.0417471 -0.0521724 0.3444967 -0.04563 -0.0159455 -0.0633702 0.3049157 -0.0341224 -0.0694307 -0.0362871 -0.0009286 -0.0589057 -0.0816102 0.0458073 -0.1365572 0.0019954 -0.035498 0.0592648 -0.0087411 0.0610968 -0.0027795 0.0903413 -0.052915 0.129841 -0.0614281 -0.0675811 0.0390864 -0.0842839 0.0623387 -0.0511791 0.0764685 -0.0746073 0.027792 0.0525593 -0.0230238 -0.0081375 0.1085463 -0.0795865 0.0336549 -0.0721184 0.0095098 -0.0416096 -0.0668904 -0.1503278 0.0947549 0.0849192 0.0981537 0.0325473 -0.0364845 0.090251 -0.0282874 0.0852725 0.0550742 0.0424055 -0.0868457 -0.0035837 0.0146981 0.0971293 -0.057038 0.107503 -0.0465332 0.077966 -0.0401375 -0.0111659 -0.0786599 -0.0307544 -0.0915979 -0.0356967 -0.1189295 -0.0431105 -0.0319056 -0.1101605 -0.082718 -0.1437328 0.0208053 -0.064145 -0.0716704 -0.062022 0.0169473 0.0540407 0.0299638 0.1067829 0.0574705 0.0058186 -0.0847868 0.1211303 -0.0371001 -0.0631336 -0.0083301 0.0882014 -0.0438593 0.0676295 0.0316242 0.0696859 -0.0020365 0.0649724 0.0546018 447.0931993|7.1997418|397.2001776|5.4255271|24.9773067|290.9739313 0.000008153 -0.000000920 -0.000005556 -0.000001982 -0.000007500 0.000005330 0.000001085 -0.000006529 0.000004021 0.000010584 -0.000007052 0.000051514 -0.000007733 0.000009158 0.000034734 0.000008879 -0.000017673 0.000008646 0.000015763 0.000020371 0.000000283 0.000000525 -0.000049319 0.000015712 -0.000025620 -0.000033985 0.000027428 0.000008004 0.000018756 0.000024509 -0.000003481 -0.000005754 -0.000008028 -0.000010758 0.000031897 -0.000006000 -0.000003546 0.000003027 -0.000009223 0.000016848 -0.000004609 0.000012926 -0.000000698 -0.000013036 0.000003047 -0.000006809 0.000017067 -0.000002405 -0.000019362 0.000032207 0.000003329 -0.000001619 0.000016906 -0.000017841 0.000046476 -0.000024358 -0.000046241 -0.000003537 0.000014500 -0.000064215 -0.000049675 0.000001226 0.000002447 -0.000016963 -0.000005751 -0.000012163 0.000016517 0.000001344 -0.000025006 0.000001891 0.000012850 0.000001528 -0.000004261 -0.000000744 -0.000001908 -0.000002060 0.000002763 0.000004233 0.000004205 -0.000003832 -0.000000376 -0.000001941 0.000002821 -0.000001794 -0.000001385 0.000000407 0.000001194 -0.000001223 0.000000961 0.000004164 0.000002578 -0.000002048 0.000006973 0.000003103 0.000000416 0.000000645 0.000002756 -0.000005361 -0.000003577 0.000000968 0.000002104 -0.000007688 0.000003301 -0.000000137 0.000001042 0.000000272 0.000001275 0.000003005 0.000003596 -0.000008762 0.000002053 -0.000003669 0.000003974 -0.000006227 0.000000129 0.000003835 -0.000002049 0.000004356 -0.000002637 0.000001959 0.000006333 0.000002141 -0.000000427 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiophanate CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 670 A 646 A 646 1028 670 97 97 2539.2824357107 41 41 41 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 -0.0540011766 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.477395 0.000000 3.386058 4.209749 0.000000 5.511129 4.782277 3.490328 0.000000 4.090754 4.674832 2.263495 5.670389 0.000000 4.100212 4.618327 3.423124 2.268634 5.443761 0.000000 2.657923 5.074695 4.041941 5.714090 4.551132 3.799093 0.000000 4.569212 2.717033 3.683204 4.134665 4.746014 2.713745 2.807761 0.000000 2.746366 4.073067 2.266223 5.057943 2.288592 3.967460 2.289513 2.956291 0.000000 5.302107 2.636434 3.078582 2.217989 4.766584 2.309968 4.594781 2.311720 3.868407 0.000000 4.025104 4.450985 4.689812 6.178117 4.967143 4.340001 1.414968 2.419247 2.790451 4.615059 0.000000 4.826853 3.253775 4.550356 5.534598 5.054627 3.943047 2.462436 1.415311 3.095019 3.679524 1.409159 0.000000 4.937313 5.421887 5.947440 7.571615 5.868473 5.694017 2.430367 3.695895 3.854325 5.948186 1.398282 2.419125 0.000000 6.188424 3.333613 5.715449 6.507040 5.997574 5.088559 3.730276 2.459101 4.276994 4.470520 2.427526 1.395596 2.782655 0.000000 6.273982 5.469230 6.877313 8.305071 6.696649 6.536844 3.710852 4.207022 4.854570 6.464591 2.426229 2.795677 1.391263 2.413208 0.000000 6.805423 4.550638 6.774120 7.838905 6.747690 6.281925 4.215989 3.724893 5.024414 5.835634 2.802113 2.418794 2.410569 1.391659 1.394753 0.000000 1.736312 4.966403 2.884366 5.180661 3.375006 3.646907 1.392337 3.123855 1.309533 4.293634 2.498962 3.204135 3.560807 4.533158 4.791816 5.184431 0.000000 5.239065 1.686536 3.369438 3.571247 4.498547 2.962815 3.925494 1.341167 3.312705 1.394189 3.592657 2.482844 4.824755 3.148896 5.197365 4.504799 3.862807 0.000000 3.204956 4.190626 1.361659 4.730055 1.230046 4.253313 3.564695 3.724974 1.351970 3.836184 4.104184 4.178805 5.182046 5.283624 6.106589 6.145098 2.363945 3.621153 0.000000 4.754589 3.972640 3.069521 1.336511 5.151287 1.218847 4.507088 2.838112 4.095850 1.379682 4.879583 4.229473 6.265948 5.244068 6.987725 6.551676 4.153834 2.499718 4.076588 0.000000 4.518325 4.876738 1.447342 3.659878 2.696664 4.372217 5.484725 4.916740 3.602160 3.744972 6.110015 5.871008 7.351959 6.941162 8.228616 8.043542 4.282993 4.316183 2.408208 3.747752 0.000000 5.621765 6.194203 4.253840 1.463671 6.509688 2.723732 6.270272 5.174110 5.857016 3.584828 6.961771 6.520945 8.341072 7.598118 9.203543 8.875055 5.717345 4.861177 5.541482 2.390685 4.341720 0.000000 4.496772 6.348945 2.452770 4.614339 3.237264 5.245367 6.122372 6.114032 4.346776 5.104982 6.980794 6.986082 8.160404 8.153625 9.176526 9.169310 4.792241 5.698087 3.156359 4.832788 1.517406 4.877779 0.000000 4.870665 6.766793 3.817957 2.456007 5.971308 3.269597 6.142767 5.650888 5.553761 4.307834 7.069609 6.885395 8.422024 8.106054 9.442055 9.301525 5.345621 5.445876 5.087810 3.142923 3.774410 1.514392 3.865292 0.000000 4.796517 6.374126 6.359424 8.197433 6.152589 6.248807 2.629647 4.555924 4.193953 6.742028 2.140471 3.396365 1.084622 3.867191 2.155723 3.398142 3.701012 5.708858 5.520091 6.921587 7.766132 8.843012 8.400816 8.771956 0.000000 6.916718 2.874149 5.986528 6.370711 6.396198 5.233646 4.599956 2.687520 4.885195 4.259022 3.402729 2.142020 3.863127 1.080772 3.394868 2.150616 5.270762 2.982186 5.709896 5.196694 7.082042 7.558888 8.408332 8.229021 4.947661 0.000000 2.675778 6.058143 4.812748 6.350845 5.327590 4.304343 1.010283 3.671165 3.150121 5.439197 2.068281 3.265566 2.647552 4.430494 3.999006 4.724125 2.030850 4.853351 4.370588 5.179495 6.231214 6.724475 6.705779 6.520245 2.496203 5.350782 0.000000 3.963363 3.595005 3.522743 3.709011 4.917212 1.880222 2.507585 1.021893 2.999886 2.399401 2.596335 2.067025 3.946876 3.270337 4.689234 4.420514 2.797193 2.000546 3.762663 2.376728 4.799086 4.523868 5.845533 4.942467 4.647745 3.589943 3.231181 0.000000 7.053291 6.452109 7.860550 9.383152 7.516649 7.580715 4.575995 5.290887 5.759359 7.547018 3.404872 3.879971 2.147201 3.398091 1.084304 2.156600 5.661943 6.269817 7.011095 8.063998 9.207469 10.259357 10.104354 10.464942 2.481757 4.294885 4.715141 5.749779 0.000000 7.885115 5.021657 7.701201 8.636227 7.602714 7.183259 5.299948 4.599448 6.016846 6.567843 3.886170 3.397140 3.396042 2.145033 2.156685 1.084077 6.250557 5.226202 7.074530 7.380026 8.913448 9.727022 10.095581 10.236881 4.299611 2.473066 5.789464 5.354295 2.491958 0.000000 6.024953 2.650696 3.331162 2.298088 4.906823 3.165595 5.490578 3.200129 4.459755 1.011835 5.478933 4.490662 6.781837 5.141552 7.226157 6.510315 5.060295 2.032293 4.163385 2.038406 3.618697 3.761316 5.050749 4.513270 7.594070 4.796040 6.367220 3.397806 8.298254 7.162756 0.000000 5.262373 4.620193 2.081366 4.356135 2.446311 5.137766 5.957184 5.211497 3.856677 4.066203 6.393596 6.061096 7.559589 6.980886 8.312329 8.049508 4.790775 4.451890 2.580596 4.400496 1.091851 5.223345 2.172335 4.798108 8.024754 7.055431 6.782581 5.299097 9.264122 8.843737 3.768651 0.000000 5.054661 4.849153 2.011597 2.800419 3.691931 4.007679 5.890965 4.926083 4.249193 3.308824 6.473887 6.068127 7.793412 7.105079 8.621740 8.314769 4.821073 4.193696 3.232265 3.198760 1.090736 3.506418 2.166086 3.154841 8.288940 7.121332 6.636694 4.754193 9.647018 9.155098 3.043954 1.773445 0.000000 6.672876 6.753438 5.064241 2.017918 7.276559 3.708233 7.326282 6.035296 6.813120 4.211489 7.957373 7.419279 9.342110 8.415183 10.146590 9.731394 6.760838 5.568996 6.394016 3.203743 4.909593 1.089649 5.417177 2.171450 9.883435 8.271246 7.803075 5.465248 11.212812 10.533283 4.168720 5.703548 3.943956 0.000000 5.642190 6.482951 4.821476 2.085229 7.076597 2.459574 6.092161 5.089869 6.086716 3.854266 6.776664 6.378692 8.112107 7.443573 8.969620 8.675030 5.754268 5.006098 6.003778 2.544715 5.164819 1.090504 5.705515 2.174303 8.596296 7.437689 6.436065 4.326590 10.003416 9.525359 4.237034 6.066569 4.425115 1.777107 0.000000 5.566568 6.970669 3.389651 5.048020 4.046843 6.039555 7.195976 7.001052 5.374178 5.740232 8.014075 7.935074 9.205243 9.052714 10.180839 10.107705 5.876568 6.446405 4.127516 5.497047 2.148829 5.247675 1.094825 4.249409 9.472522 9.227787 7.792429 6.764092 11.116904 11.000190 5.519220 2.518223 2.499006 5.588200 6.182454 0.000000 4.324903 6.641477 2.764119 5.516821 2.770635 5.845834 6.038323 6.392424 4.170067 5.718866 6.909093 7.072601 7.967881 8.230059 9.008341 9.120969 4.654276 6.088492 2.980408 5.546080 2.163699 5.827592 1.091951 4.780533 8.109940 8.584107 6.585071 6.179696 9.867870 10.054618 5.735535 2.513452 3.074572 6.442484 6.578020 1.774219 0.000000 4.038140 6.786976 2.691923 4.384487 3.899068 4.860055 5.941706 6.137085 4.508545 5.191806 6.953653 7.051597 8.159772 8.309963 9.265487 9.328795 4.654637 5.882587 3.537683 4.633343 2.160140 4.348925 1.092527 3.122769 8.340298 8.615042 6.402533 5.692992 10.198719 10.303305 5.277339 3.076920 2.512973 4.952229 5.092293 1.775385 1.773118 0.000000 5.390313 7.832806 4.813816 3.391857 6.901166 4.050057 6.860169 6.576600 6.455860 5.330901 7.873036 7.776652 9.191354 9.019727 10.260273 10.183233 6.107229 6.464687 6.032937 4.094066 4.738246 2.136823 4.584652 1.094299 9.469299 9.172355 7.111196 5.791414 11.261139 11.134265 5.556206 5.775325 4.160127 2.517733 2.498076 4.874270 5.458871 3.705900 0.000000 5.234247 6.767124 3.631115 2.719163 5.640340 3.965331 6.619520 6.043498 5.653167 4.491512 7.509440 7.282552 8.867364 8.474225 9.865269 9.688779 5.659490 5.648123 4.937448 3.569264 3.184855 2.159833 3.153405 1.092152 9.232639 8.558863 7.087069 5.468283 10.893622 10.607048 4.488634 4.150310 2.514801 2.498673 3.078982 3.332174 4.167928 2.548851 1.772520 0.000000 3.787064 6.447017 3.213932 2.743689 5.314038 2.801233 5.175070 5.054344 4.690396 4.114979 6.198651 6.173384 7.516349 7.466399 8.606335 8.583537 4.352928 5.046176 4.353219 2.954714 3.502333 2.162221 3.570117 1.091141 7.796566 7.714251 5.507527 4.288911 9.601243 9.564068 4.509959 4.575806 3.161251 3.077707 2.528350 4.207927 4.317366 2.758371 1.773038 1.778154 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.653,3.0015,-1.1416;1.1238,-2.4568,1.8596;-1.6433,.6077,1.0389;-2.7765,-2.0775,-.8815;-.7063,1.7511,2.753;-1.0776,-.9998,-1.9298;1.5977,1.5879,-1.1684;1.2261,-1.1138,-.5001;.459,1.4224,.811;-.7603,-2.1666,.0384;2.6907,.7964,-.7429;2.5208,-.5547,-.3804;3.9797,1.3382,-.7555;3.6296,-1.3238,-.0246;5.0816,.5668,-.4002;4.9042,-.765,-.0259;.4846,1.9191,-.4004;.5546,-1.8617,.3878;-.6376,1.3366,1.597;-1.5091,-1.6736,-1.0103;-2.8385,.386,1.8245;-3.7239,-1.6444,-1.9097;-3.7811,1.5731,1.756;-4.2455,-.2526,-1.6191;4.1018,2.3793,-1.034;3.4898,-2.3647,.2304;1.7796,2.2194,-1.9357;.6603,-.736,-1.2626;6.0725,1.0069,-.4082;5.7563,-1.3754,.2509;-1.268,-2.6888,.7408;-2.5564,.1537,2.8534;-3.2872,-.5015,1.3763;-4.513,-2.3941,-1.8594;-3.2332,-1.7048,-2.8817;-4.7059,1.34,2.2935;-3.3301,2.4573,2.2113;-4.0321,1.8067,.7186;-4.9688,.024,-2.3924;-4.7491,-.2201,-.6505;-3.4367,.4797,-1.6251; 0.2896538 0.1664868 0.1459750 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= 646 RedAO= T EigKep= 3.09D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.51D-07 NBFU= 644 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.64646310010 -1860.64646310 1 1.855211266158e+03 -9.483781428158e+03 3.228695434441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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. PT1045S Fri Nov 1 07:59:40 2024 -88.79269 -88.75958 -19.17299 -19.13852 -19.11924 -19.08140 -14.36505 -14.35462 -14.32581 -14.26905 -10.34150 -10.29841 -10.29745 -10.25560 -10.22318 -10.21766 -10.21375 -10.20532 -10.17123 -10.16995 -10.16935 -10.16794 -10.15167 -10.14401 -7.88049 -7.84672 -5.84478 -5.83887 -5.83551 -5.81118 -5.80446 -5.80250 -1.12609 -1.08246 -1.03729 -0.99765 -0.99061 -0.95889 -0.92832 -0.87972 -0.84211 -0.78209 -0.75481 -0.75183 -0.74280 -0.73111 -0.68377 -0.66585 -0.64485 -0.63821 -0.61191 -0.60288 -0.59922 -0.57568 -0.55746 -0.54077 -0.53223 -0.52582 -0.50492 -0.50106 -0.48949 -0.47281 -0.46490 -0.45860 -0.45454 -0.44866 -0.44707 -0.43325 -0.42731 -0.42329 -0.40646 -0.39619 -0.39293 -0.38456 -0.37932 -0.37473 -0.37196 -0.36683 -0.36044 -0.35834 -0.35326 -0.34820 -0.34176 -0.32481 -0.31526 -0.30634 -0.30159 -0.28444 -0.27811 -0.26498 -0.25162 -0.24832 -0.22739 -0.21822 -0.21505 -0.19000 -0.18642 -0.04159 -0.01735 -0.00106 0.01171 0.01762 0.01984 0.02107 0.02829 0.03265 0.03629 0.03862 0.04537 0.04761 0.04946 0.05256 0.05710 0.05899 0.06161 0.06225 0.06659 0.07179 0.07508 0.07671 0.08210 0.08613 0.09098 0.09304 0.09517 0.09689 0.10445 0.10708 0.10915 0.11211 0.11666 0.11991 0.12030 0.12527 0.12894 0.13188 0.13417 0.13738 0.13909 0.14171 0.14525 0.14785 0.15088 0.15339 0.15796 0.15870 0.16162 0.16289 0.16810 0.16988 0.17381 0.17684 0.18325 0.18424 0.18818 0.18934 0.19584 0.19878 0.19992 0.20334 0.20604 0.20968 0.21158 0.21449 0.21567 0.21615 0.22115 0.22299 0.22609 0.22733 0.23246 0.23423 0.23913 0.24342 0.24479 0.24802 0.24890 0.25380 0.25489 0.25770 0.25930 0.26196 0.26648 0.26672 0.27148 0.27882 0.28092 0.28482 0.28633 0.28940 0.29250 0.29331 0.29761 0.30119 0.30299 0.30412 0.30870 0.31192 0.31603 0.31859 0.32233 0.32590 0.33267 0.33390 0.33704 0.34143 0.34369 0.34687 0.35204 0.35551 0.35988 0.36081 0.36762 0.37062 0.37264 0.37724 0.38058 0.38111 0.38969 0.39103 0.39507 0.39656 0.40428 0.40614 0.40931 0.41469 0.41569 0.42443 0.42856 0.43023 0.43438 0.44438 0.44811 0.45646 0.46414 0.46543 0.46795 0.48119 0.48618 0.49471 0.50672 0.51280 0.51725 0.52904 0.53116 0.53342 0.54337 0.54672 0.55414 0.56359 0.56736 0.57326 0.57444 0.57699 0.58731 0.59312 0.59797 0.60564 0.61740 0.62470 0.62620 0.63643 0.64131 0.64690 0.65278 0.65778 0.66611 0.67395 0.67493 0.68568 0.69036 0.69773 0.70261 0.70560 0.70896 0.71332 0.71902 0.72489 0.72694 0.73230 0.73343 0.73882 0.73971 0.74519 0.74586 0.75905 0.76255 0.76791 0.77082 0.77541 0.78018 0.78798 0.80286 0.81170 0.81224 0.81926 0.82047 0.82600 0.83697 0.83876 0.85087 0.85858 0.86272 0.86731 0.88178 0.88445 0.88732 0.89917 0.91066 0.91736 0.91877 0.92348 0.93042 0.93799 0.95222 0.95493 0.95908 0.96266 0.96811 0.97687 0.98354 0.99388 1.00000 1.01205 1.01562 1.02684 1.03604 1.04175 1.04696 1.05596 1.05828 1.06596 1.07079 1.07647 1.08671 1.09176 1.09974 1.10395 1.11046 1.11880 1.12892 1.13581 1.14848 1.15258 1.16297 1.18298 1.18494 1.19364 1.20802 1.22300 1.23330 1.24395 1.24819 1.26157 1.26842 1.26950 1.27895 1.29931 1.30433 1.30680 1.31193 1.32693 1.34158 1.35011 1.35350 1.36128 1.37973 1.38860 1.39626 1.41313 1.43012 1.43286 1.44247 1.45276 1.48359 1.48682 1.49406 1.50709 1.51350 1.51921 1.52558 1.53467 1.54440 1.54880 1.55976 1.57521 1.57857 1.58410 1.58727 1.58997 1.60327 1.60454 1.61930 1.62303 1.63392 1.63640 1.64268 1.65001 1.66142 1.66719 1.67855 1.68065 1.68891 1.69690 1.69762 1.71244 1.71917 1.72901 1.73632 1.74662 1.75754 1.75949 1.76261 1.76994 1.78121 1.78359 1.79448 1.80836 1.81784 1.82343 1.83069 1.83683 1.84181 1.85497 1.86074 1.86613 1.86840 1.88401 1.89536 1.89930 1.90964 1.91403 1.92187 1.92651 1.93279 1.93913 1.95063 1.95938 1.97037 1.97770 1.99694 1.99748 2.00422 2.01396 2.02015 2.03405 2.04405 2.06425 2.07421 2.07539 2.08578 2.08951 2.10919 2.12460 2.14132 2.15234 2.15825 2.16738 2.18994 2.21030 2.21296 2.22957 2.23510 2.27701 2.28525 2.30083 2.31720 2.33350 2.33979 2.35442 2.36145 2.37215 2.39669 2.40783 2.41157 2.43391 2.46888 2.47528 2.48122 2.49986 2.51046 2.51756 2.51968 2.52471 2.53756 2.54060 2.58233 2.58661 2.59491 2.61572 2.62156 2.62837 2.63733 2.65852 2.66331 2.68307 2.69000 2.69092 2.70096 2.70450 2.71416 2.72341 2.72379 2.73112 2.74314 2.74765 2.75999 2.76120 2.76878 2.77506 2.78343 2.79850 2.80664 2.81562 2.82114 2.83270 2.84527 2.85249 2.85889 2.87616 2.87952 2.88553 2.90143 2.91150 2.92987 2.93312 2.94929 2.95167 2.97618 2.98608 2.99604 3.00239 3.01631 3.05543 3.06319 3.07097 3.09010 3.09755 3.11390 3.11972 3.12794 3.15291 3.15340 3.20496 3.21021 3.23153 3.23606 3.26180 3.27615 3.30514 3.32884 3.35499 3.36958 3.37488 3.38453 3.39031 3.40842 3.43049 3.44766 3.45954 3.49784 3.53150 3.54745 3.60000 3.61380 3.63776 3.66116 3.69362 3.82312 3.83314 3.83480 3.84535 3.84687 3.88294 3.89049 3.91359 3.95072 3.95522 3.96049 4.00320 4.01624 4.05698 4.07434 4.07890 4.12736 4.14192 4.16397 4.18693 4.21624 4.25888 4.28463 4.37578 4.65469 4.79991 4.80410 4.86281 4.88092 4.97910 5.08857 5.13278 5.13460 5.15319 5.17017 5.23154 5.24005 5.29550 5.42980 5.48987 5.69892 5.72825 5.90648 5.92527 8.05569 8.06142 17.40369 17.43660 17.45366 17.47759 17.60077 17.60687 23.62299 23.75958 23.82493 23.83635 23.87750 23.89335 23.92956 23.95888 23.96663 23.99459 24.01381 24.05662 24.10313 24.19937 35.58416 35.63821 35.66184 35.71927 49.91289 49.95913 50.03653 50.04846 189.23754 189.24646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.764218 -0.491871 0.053216 -0.096147 -0.404509 -0.304044 -0.166910 0.109647 -0.103324 -0.138264 0.192061 0.288934 -0.295205 -0.047034 -0.273048 -0.439672 -0.310769 -0.042050 0.131840 -0.061612 -0.213257 -0.060344 -0.470459 -0.485578 0.160161 0.164916 0.351550 0.329163 0.158524 0.157613 0.342585 0.180949 0.176691 0.183689 0.187263 0.155176 0.167254 0.162353 0.163720 0.160542 0.190469 -1.00000 -2.1490 -9.5305 -6.2122 11.5776 -131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742 40.0038 -24.0453 -15.9585 19.7805 -5.8589 2.9742 -54.4494 -99.3519 -56.2775 6.0143 -15.0138 -27.6841 -37.7293 -37.7159 -23.4716 -17.6245 -5853.2052 -3473.5597 -2101.4471 179.5281 102.0868 183.3682 146.7136 28.9830 0.9897 -1537.9150 -1389.4701 -958.5766 15.3987 -33.9787 98.0277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction thiophanate CONF150 octanol -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.6464631 RMSD=3.496e-09 Dipole=0.7603954,-1.9822271,4.0299436 Quadrupole=29.4842221,-18.1592878,-11.3249343,-15.0516458,4.5587066,1.2687433 PG=C01 [X(C14H17N4O4S2)] 0 0.698009542 3.1908305784 -0.5885591356 0 -1.102102872 -3.0291975429 -0.4227678724 0 1.6909694835 0.0167430044 -1.2246300556 0 2.7605296647 -1.3177160808 1.8180079821 0 0.7948074574 0.1293932769 -3.3001090781 0 1.0596730274 0.1492282235 2.1371686078 0 -1.5706119332 1.9955634981 0.1109022169 0 -1.2232768799 -0.6704604357 0.9203429194 0 -0.4041287761 0.8404714513 -1.4850135554 0 0.7575357822 -1.8569696558 1.0327072241 0 -2.6669821261 1.1012183929 0.1268550492 0 -2.5087670479 -0.2464289456 0.5070431308 0 -3.9490131707 1.5778445417 -0.1636893884 0 -3.6217556273 -1.0859628284 0.5712960485 0 -5.0551046332 0.7365200608 -0.0977615993 0 -4.8889761065 -0.6005889715 0.2626216225 0 -0.4417953651 1.885485218 -0.6967222206 0 -0.5478321697 -1.7687008293 0.5510578249 0 0.7032165167 0.3624220108 -2.0958155718 0 1.4964545061 -0.9005689717 1.6981529141 0 2.8950683465 -0.5783604732 -1.7638850404 0 3.6975537247 -0.4239095989 2.5002317552 0 3.8514925731 0.4748921265 -2.2915517599 0 4.2411662053 0.6235432179 1.5511741564 0 -4.0621085805 2.6158585366 -0.4571861126 0 -3.4912946725 -2.1118588953 0.8852779095 0 -1.7561793412 2.9306339506 0.4453855378 0 -0.6644134626 0.0414749346 1.3947735472 0 -6.0403751313 1.1223569721 -0.3345877214 0 -5.744435961 -1.2640909395 0.3189732468 0 1.2692102962 -2.665908165 0.7046560005 0 2.6257089767 -1.3018275793 -2.5360109609 0 3.3255782196 -1.1146798494 -0.9172873588 0 4.4777368727 -1.0970254432 2.8545831359 0 3.1913426146 0.0211968344 3.3574534049 0 4.7813913175 -0.0026253631 -2.6169849166 0 3.418795247 1.0047843601 -3.1426362972 0 4.0896549011 1.2038991376 -1.513449909 0 4.9559991214 1.2534584853 2.0894224833 0 4.759781578 0.1560950796 0.7113369127 0 3.4417069533 1.2591489932 1.1671693172 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thiophanate CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 670 A 646 A 646 1028 670 97 97 2539.2824357107 41 41 41 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 -0.0540011766 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.477395 0.000000 3.386058 4.209749 0.000000 5.511129 4.782277 3.490328 0.000000 4.090754 4.674832 2.263495 5.670389 0.000000 4.100212 4.618327 3.423124 2.268634 5.443761 0.000000 2.657923 5.074695 4.041941 5.714090 4.551132 3.799093 0.000000 4.569212 2.717033 3.683204 4.134665 4.746014 2.713745 2.807761 0.000000 2.746366 4.073067 2.266223 5.057943 2.288592 3.967460 2.289513 2.956291 0.000000 5.302107 2.636434 3.078582 2.217989 4.766584 2.309968 4.594781 2.311720 3.868407 0.000000 4.025104 4.450985 4.689812 6.178117 4.967143 4.340001 1.414968 2.419247 2.790451 4.615059 0.000000 4.826853 3.253775 4.550356 5.534598 5.054627 3.943047 2.462436 1.415311 3.095019 3.679524 1.409159 0.000000 4.937313 5.421887 5.947440 7.571615 5.868473 5.694017 2.430367 3.695895 3.854325 5.948186 1.398282 2.419125 0.000000 6.188424 3.333613 5.715449 6.507040 5.997574 5.088559 3.730276 2.459101 4.276994 4.470520 2.427526 1.395596 2.782655 0.000000 6.273982 5.469230 6.877313 8.305071 6.696649 6.536844 3.710852 4.207022 4.854570 6.464591 2.426229 2.795677 1.391263 2.413208 0.000000 6.805423 4.550638 6.774120 7.838905 6.747690 6.281925 4.215989 3.724893 5.024414 5.835634 2.802113 2.418794 2.410569 1.391659 1.394753 0.000000 1.736312 4.966403 2.884366 5.180661 3.375006 3.646907 1.392337 3.123855 1.309533 4.293634 2.498962 3.204135 3.560807 4.533158 4.791816 5.184431 0.000000 5.239065 1.686536 3.369438 3.571247 4.498547 2.962815 3.925494 1.341167 3.312705 1.394189 3.592657 2.482844 4.824755 3.148896 5.197365 4.504799 3.862807 0.000000 3.204956 4.190626 1.361659 4.730055 1.230046 4.253313 3.564695 3.724974 1.351970 3.836184 4.104184 4.178805 5.182046 5.283624 6.106589 6.145098 2.363945 3.621153 0.000000 4.754589 3.972640 3.069521 1.336511 5.151287 1.218847 4.507088 2.838112 4.095850 1.379682 4.879583 4.229473 6.265948 5.244068 6.987725 6.551676 4.153834 2.499718 4.076588 0.000000 4.518325 4.876738 1.447342 3.659878 2.696664 4.372217 5.484725 4.916740 3.602160 3.744972 6.110015 5.871008 7.351959 6.941162 8.228616 8.043542 4.282993 4.316183 2.408208 3.747752 0.000000 5.621765 6.194203 4.253840 1.463671 6.509688 2.723732 6.270272 5.174110 5.857016 3.584828 6.961771 6.520945 8.341072 7.598118 9.203543 8.875055 5.717345 4.861177 5.541482 2.390685 4.341720 0.000000 4.496772 6.348945 2.452770 4.614339 3.237264 5.245367 6.122372 6.114032 4.346776 5.104982 6.980794 6.986082 8.160404 8.153625 9.176526 9.169310 4.792241 5.698087 3.156359 4.832788 1.517406 4.877779 0.000000 4.870665 6.766793 3.817957 2.456007 5.971308 3.269597 6.142767 5.650888 5.553761 4.307834 7.069609 6.885395 8.422024 8.106054 9.442055 9.301525 5.345621 5.445876 5.087810 3.142923 3.774410 1.514392 3.865292 0.000000 4.796517 6.374126 6.359424 8.197433 6.152589 6.248807 2.629647 4.555924 4.193953 6.742028 2.140471 3.396365 1.084622 3.867191 2.155723 3.398142 3.701012 5.708858 5.520091 6.921587 7.766132 8.843012 8.400816 8.771956 0.000000 6.916718 2.874149 5.986528 6.370711 6.396198 5.233646 4.599956 2.687520 4.885195 4.259022 3.402729 2.142020 3.863127 1.080772 3.394868 2.150616 5.270762 2.982186 5.709896 5.196694 7.082042 7.558888 8.408332 8.229021 4.947661 0.000000 2.675778 6.058143 4.812748 6.350845 5.327590 4.304343 1.010283 3.671165 3.150121 5.439197 2.068281 3.265566 2.647552 4.430494 3.999006 4.724125 2.030850 4.853351 4.370588 5.179495 6.231214 6.724475 6.705779 6.520245 2.496203 5.350782 0.000000 3.963363 3.595005 3.522743 3.709011 4.917212 1.880222 2.507585 1.021893 2.999886 2.399401 2.596335 2.067025 3.946876 3.270337 4.689234 4.420514 2.797193 2.000546 3.762663 2.376728 4.799086 4.523868 5.845533 4.942467 4.647745 3.589943 3.231181 0.000000 7.053291 6.452109 7.860550 9.383152 7.516649 7.580715 4.575995 5.290887 5.759359 7.547018 3.404872 3.879971 2.147201 3.398091 1.084304 2.156600 5.661943 6.269817 7.011095 8.063998 9.207469 10.259357 10.104354 10.464942 2.481757 4.294885 4.715141 5.749779 0.000000 7.885115 5.021657 7.701201 8.636227 7.602714 7.183259 5.299948 4.599448 6.016846 6.567843 3.886170 3.397140 3.396042 2.145033 2.156685 1.084077 6.250557 5.226202 7.074530 7.380026 8.913448 9.727022 10.095581 10.236881 4.299611 2.473066 5.789464 5.354295 2.491958 0.000000 6.024953 2.650696 3.331162 2.298088 4.906823 3.165595 5.490578 3.200129 4.459755 1.011835 5.478933 4.490662 6.781837 5.141552 7.226157 6.510315 5.060295 2.032293 4.163385 2.038406 3.618697 3.761316 5.050749 4.513270 7.594070 4.796040 6.367220 3.397806 8.298254 7.162756 0.000000 5.262373 4.620193 2.081366 4.356135 2.446311 5.137766 5.957184 5.211497 3.856677 4.066203 6.393596 6.061096 7.559589 6.980886 8.312329 8.049508 4.790775 4.451890 2.580596 4.400496 1.091851 5.223345 2.172335 4.798108 8.024754 7.055431 6.782581 5.299097 9.264122 8.843737 3.768651 0.000000 5.054661 4.849153 2.011597 2.800419 3.691931 4.007679 5.890965 4.926083 4.249193 3.308824 6.473887 6.068127 7.793412 7.105079 8.621740 8.314769 4.821073 4.193696 3.232265 3.198760 1.090736 3.506418 2.166086 3.154841 8.288940 7.121332 6.636694 4.754193 9.647018 9.155098 3.043954 1.773445 0.000000 6.672876 6.753438 5.064241 2.017918 7.276559 3.708233 7.326282 6.035296 6.813120 4.211489 7.957373 7.419279 9.342110 8.415183 10.146590 9.731394 6.760838 5.568996 6.394016 3.203743 4.909593 1.089649 5.417177 2.171450 9.883435 8.271246 7.803075 5.465248 11.212812 10.533283 4.168720 5.703548 3.943956 0.000000 5.642190 6.482951 4.821476 2.085229 7.076597 2.459574 6.092161 5.089869 6.086716 3.854266 6.776664 6.378692 8.112107 7.443573 8.969620 8.675030 5.754268 5.006098 6.003778 2.544715 5.164819 1.090504 5.705515 2.174303 8.596296 7.437689 6.436065 4.326590 10.003416 9.525359 4.237034 6.066569 4.425115 1.777107 0.000000 5.566568 6.970669 3.389651 5.048020 4.046843 6.039555 7.195976 7.001052 5.374178 5.740232 8.014075 7.935074 9.205243 9.052714 10.180839 10.107705 5.876568 6.446405 4.127516 5.497047 2.148829 5.247675 1.094825 4.249409 9.472522 9.227787 7.792429 6.764092 11.116904 11.000190 5.519220 2.518223 2.499006 5.588200 6.182454 0.000000 4.324903 6.641477 2.764119 5.516821 2.770635 5.845834 6.038323 6.392424 4.170067 5.718866 6.909093 7.072601 7.967881 8.230059 9.008341 9.120969 4.654276 6.088492 2.980408 5.546080 2.163699 5.827592 1.091951 4.780533 8.109940 8.584107 6.585071 6.179696 9.867870 10.054618 5.735535 2.513452 3.074572 6.442484 6.578020 1.774219 0.000000 4.038140 6.786976 2.691923 4.384487 3.899068 4.860055 5.941706 6.137085 4.508545 5.191806 6.953653 7.051597 8.159772 8.309963 9.265487 9.328795 4.654637 5.882587 3.537683 4.633343 2.160140 4.348925 1.092527 3.122769 8.340298 8.615042 6.402533 5.692992 10.198719 10.303305 5.277339 3.076920 2.512973 4.952229 5.092293 1.775385 1.773118 0.000000 5.390313 7.832806 4.813816 3.391857 6.901166 4.050057 6.860169 6.576600 6.455860 5.330901 7.873036 7.776652 9.191354 9.019727 10.260273 10.183233 6.107229 6.464687 6.032937 4.094066 4.738246 2.136823 4.584652 1.094299 9.469299 9.172355 7.111196 5.791414 11.261139 11.134265 5.556206 5.775325 4.160127 2.517733 2.498076 4.874270 5.458871 3.705900 0.000000 5.234247 6.767124 3.631115 2.719163 5.640340 3.965331 6.619520 6.043498 5.653167 4.491512 7.509440 7.282552 8.867364 8.474225 9.865269 9.688779 5.659490 5.648123 4.937448 3.569264 3.184855 2.159833 3.153405 1.092152 9.232639 8.558863 7.087069 5.468283 10.893622 10.607048 4.488634 4.150310 2.514801 2.498673 3.078982 3.332174 4.167928 2.548851 1.772520 0.000000 3.787064 6.447017 3.213932 2.743689 5.314038 2.801233 5.175070 5.054344 4.690396 4.114979 6.198651 6.173384 7.516349 7.466399 8.606335 8.583537 4.352928 5.046176 4.353219 2.954714 3.502333 2.162221 3.570117 1.091141 7.796566 7.714251 5.507527 4.288911 9.601243 9.564068 4.509959 4.575806 3.161251 3.077707 2.528350 4.207927 4.317366 2.758371 1.773038 1.778154 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.653,3.0015,-1.1416;1.1238,-2.4568,1.8596;-1.6433,.6077,1.0389;-2.7765,-2.0775,-.8815;-.7063,1.7511,2.753;-1.0776,-.9998,-1.9298;1.5977,1.5879,-1.1684;1.2261,-1.1138,-.5001;.459,1.4224,.811;-.7603,-2.1666,.0384;2.6907,.7964,-.7429;2.5208,-.5547,-.3804;3.9797,1.3382,-.7555;3.6296,-1.3238,-.0246;5.0816,.5668,-.4002;4.9042,-.765,-.0259;.4846,1.9191,-.4004;.5546,-1.8617,.3878;-.6376,1.3366,1.597;-1.5091,-1.6736,-1.0103;-2.8385,.386,1.8245;-3.7239,-1.6444,-1.9097;-3.7811,1.5731,1.756;-4.2455,-.2526,-1.6191;4.1018,2.3793,-1.034;3.4898,-2.3647,.2304;1.7796,2.2194,-1.9357;.6603,-.736,-1.2626;6.0725,1.0069,-.4082;5.7563,-1.3754,.2509;-1.268,-2.6888,.7408;-2.5564,.1537,2.8534;-3.2872,-.5015,1.3763;-4.513,-2.3941,-1.8594;-3.2332,-1.7048,-2.8817;-4.7059,1.34,2.2935;-3.3301,2.4573,2.2113;-4.0321,1.8067,.7186;-4.9688,.024,-2.3924;-4.7491,-.2201,-.6505;-3.4367,.4797,-1.6251; 0.2896538 0.1664868 0.1459750 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= 646 RedAO= T EigKep= 3.09D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.51D-07 NBFU= 644 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.64646310010 -1860.64646310 1 1.855211266158e+03 -9.483781428158e+03 3.228695434441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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 3.3680 368.13 0.0013 0.000 97 98 0.70134 -1860.52269189 2 Singlet-A 3.4591 358.43 0.0284 0.000 96 98 0.70250 3 Singlet-A 3.6378 340.82 0.0016 0.000 93 98 0.12510 94 98 0.35240 95 98 0.58738 4 Singlet-A 3.7827 327.76 0.0005 0.000 97 99 0.65613 97 100 0.11754 97 102 0.17100 5 Singlet-A 4.0637 305.10 0.1468 0.000 96 99 0.68563 97 99 0.10079 6 Singlet-A 4.1037 302.13 0.0905 0.000 93 98 -0.13269 94 98 0.59396 95 98 -0.32987 7 Singlet-A 4.4028 281.60 0.0887 0.000 93 98 0.64683 94 99 -0.13623 95 98 -0.16888 8 Singlet-A 4.4312 279.80 0.0024 0.000 97 99 -0.17191 97 100 0.64662 97 102 0.18092 9 Singlet-A 4.5317 273.59 0.0088 0.000 95 99 0.14688 96 100 0.66746 10 Singlet-A 4.6541 266.40 0.0648 0.000 91 98 0.10821 93 98 -0.10230 94 99 -0.26653 95 99 0.57347 96 100 -0.17300 PT31305.400S Fri Nov 1 11:46:52 2024 -88.79269 -88.75958 -19.17299 -19.13852 -19.11924 -19.08140 -14.36505 -14.35462 -14.32581 -14.26905 -10.34150 -10.29841 -10.29745 -10.25560 -10.22318 -10.21766 -10.21375 -10.20532 -10.17123 -10.16995 -10.16935 -10.16794 -10.15167 -10.14401 -7.88049 -7.84672 -5.84478 -5.83887 -5.83551 -5.81118 -5.80446 -5.80250 -1.12609 -1.08246 -1.03729 -0.99765 -0.99061 -0.95889 -0.92832 -0.87972 -0.84211 -0.78209 -0.75481 -0.75183 -0.74280 -0.73111 -0.68377 -0.66585 -0.64485 -0.63821 -0.61191 -0.60288 -0.59922 -0.57568 -0.55746 -0.54077 -0.53223 -0.52582 -0.50492 -0.50106 -0.48949 -0.47281 -0.46490 -0.45860 -0.45454 -0.44866 -0.44707 -0.43325 -0.42731 -0.42329 -0.40646 -0.39619 -0.39293 -0.38456 -0.37932 -0.37473 -0.37196 -0.36683 -0.36044 -0.35834 -0.35326 -0.34820 -0.34176 -0.32481 -0.31526 -0.30634 -0.30159 -0.28444 -0.27811 -0.26498 -0.25162 -0.24832 -0.22739 -0.21822 -0.21505 -0.19000 -0.18642 -0.04159 -0.01735 -0.00106 0.01171 0.01762 0.01984 0.02107 0.02829 0.03265 0.03629 0.03862 0.04537 0.04761 0.04946 0.05256 0.05710 0.05899 0.06161 0.06225 0.06659 0.07179 0.07508 0.07671 0.08210 0.08613 0.09098 0.09304 0.09517 0.09689 0.10445 0.10708 0.10915 0.11211 0.11666 0.11991 0.12030 0.12527 0.12894 0.13188 0.13417 0.13738 0.13909 0.14171 0.14525 0.14785 0.15088 0.15339 0.15796 0.15870 0.16162 0.16289 0.16810 0.16988 0.17381 0.17684 0.18325 0.18424 0.18818 0.18934 0.19584 0.19878 0.19992 0.20334 0.20604 0.20968 0.21158 0.21449 0.21567 0.21615 0.22115 0.22299 0.22609 0.22733 0.23246 0.23423 0.23913 0.24342 0.24479 0.24802 0.24890 0.25380 0.25489 0.25770 0.25930 0.26196 0.26648 0.26672 0.27148 0.27882 0.28092 0.28482 0.28633 0.28940 0.29250 0.29331 0.29761 0.30119 0.30299 0.30412 0.30870 0.31192 0.31603 0.31859 0.32233 0.32590 0.33267 0.33390 0.33704 0.34143 0.34369 0.34687 0.35204 0.35551 0.35988 0.36081 0.36762 0.37062 0.37264 0.37724 0.38058 0.38111 0.38969 0.39103 0.39507 0.39656 0.40428 0.40614 0.40931 0.41469 0.41569 0.42443 0.42856 0.43023 0.43438 0.44438 0.44811 0.45646 0.46414 0.46543 0.46795 0.48119 0.48618 0.49471 0.50672 0.51280 0.51725 0.52904 0.53116 0.53342 0.54337 0.54672 0.55414 0.56359 0.56736 0.57326 0.57444 0.57699 0.58731 0.59312 0.59797 0.60564 0.61740 0.62470 0.62620 0.63643 0.64131 0.64690 0.65278 0.65778 0.66611 0.67395 0.67493 0.68568 0.69036 0.69773 0.70261 0.70560 0.70896 0.71332 0.71902 0.72489 0.72694 0.73230 0.73343 0.73882 0.73971 0.74519 0.74586 0.75905 0.76255 0.76791 0.77082 0.77541 0.78018 0.78798 0.80286 0.81170 0.81224 0.81926 0.82047 0.82600 0.83697 0.83876 0.85087 0.85858 0.86272 0.86731 0.88178 0.88445 0.88732 0.89917 0.91066 0.91736 0.91877 0.92348 0.93042 0.93799 0.95222 0.95493 0.95908 0.96266 0.96811 0.97687 0.98354 0.99388 1.00000 1.01205 1.01562 1.02684 1.03604 1.04175 1.04696 1.05596 1.05828 1.06596 1.07079 1.07647 1.08671 1.09176 1.09974 1.10395 1.11046 1.11880 1.12892 1.13581 1.14848 1.15258 1.16297 1.18298 1.18494 1.19364 1.20802 1.22300 1.23330 1.24395 1.24819 1.26157 1.26842 1.26950 1.27895 1.29931 1.30433 1.30680 1.31193 1.32693 1.34158 1.35011 1.35350 1.36128 1.37973 1.38860 1.39626 1.41313 1.43012 1.43286 1.44247 1.45276 1.48359 1.48682 1.49406 1.50709 1.51350 1.51921 1.52558 1.53467 1.54440 1.54880 1.55976 1.57521 1.57857 1.58410 1.58727 1.58997 1.60327 1.60454 1.61930 1.62303 1.63392 1.63640 1.64268 1.65001 1.66142 1.66719 1.67855 1.68065 1.68891 1.69690 1.69762 1.71244 1.71917 1.72901 1.73632 1.74662 1.75754 1.75949 1.76261 1.76994 1.78121 1.78359 1.79448 1.80836 1.81784 1.82343 1.83069 1.83683 1.84181 1.85497 1.86074 1.86613 1.86840 1.88401 1.89536 1.89930 1.90964 1.91403 1.92187 1.92651 1.93279 1.93913 1.95063 1.95938 1.97037 1.97770 1.99694 1.99748 2.00422 2.01396 2.02015 2.03405 2.04405 2.06425 2.07421 2.07539 2.08578 2.08951 2.10919 2.12460 2.14132 2.15234 2.15825 2.16738 2.18994 2.21030 2.21296 2.22957 2.23510 2.27701 2.28525 2.30083 2.31720 2.33350 2.33979 2.35442 2.36145 2.37215 2.39669 2.40783 2.41157 2.43391 2.46888 2.47528 2.48122 2.49986 2.51046 2.51756 2.51968 2.52471 2.53756 2.54060 2.58233 2.58661 2.59491 2.61572 2.62156 2.62837 2.63733 2.65852 2.66331 2.68307 2.69000 2.69092 2.70096 2.70450 2.71416 2.72341 2.72379 2.73112 2.74314 2.74765 2.75999 2.76120 2.76878 2.77506 2.78343 2.79850 2.80664 2.81562 2.82114 2.83270 2.84527 2.85249 2.85889 2.87616 2.87952 2.88553 2.90143 2.91150 2.92987 2.93312 2.94929 2.95167 2.97618 2.98608 2.99604 3.00239 3.01631 3.05543 3.06319 3.07097 3.09010 3.09755 3.11390 3.11972 3.12794 3.15291 3.15340 3.20496 3.21021 3.23153 3.23606 3.26180 3.27615 3.30514 3.32884 3.35499 3.36958 3.37488 3.38453 3.39031 3.40842 3.43049 3.44766 3.45954 3.49784 3.53150 3.54745 3.60000 3.61380 3.63776 3.66116 3.69362 3.82312 3.83314 3.83480 3.84535 3.84687 3.88294 3.89049 3.91359 3.95072 3.95522 3.96049 4.00320 4.01624 4.05698 4.07434 4.07890 4.12736 4.14192 4.16397 4.18693 4.21624 4.25888 4.28463 4.37578 4.65469 4.79991 4.80410 4.86281 4.88092 4.97910 5.08857 5.13278 5.13460 5.15319 5.17017 5.23154 5.24005 5.29550 5.42980 5.48987 5.69892 5.72825 5.90648 5.92527 8.05569 8.06142 17.40369 17.43660 17.45366 17.47759 17.60077 17.60687 23.62299 23.75958 23.82493 23.83635 23.87750 23.89335 23.92956 23.95888 23.96663 23.99459 24.01381 24.05662 24.10313 24.19937 35.58416 35.63821 35.66184 35.71927 49.91289 49.95913 50.03653 50.04846 189.23754 189.24646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.764218 -0.491871 0.053216 -0.096147 -0.404509 -0.304044 -0.166910 0.109647 -0.103324 -0.138264 0.192061 0.288934 -0.295205 -0.047034 -0.273048 -0.439672 -0.310769 -0.042050 0.131840 -0.061612 -0.213257 -0.060344 -0.470459 -0.485578 0.160161 0.164916 0.351550 0.329163 0.158524 0.157613 0.342585 0.180949 0.176691 0.183689 0.187263 0.155176 0.167254 0.162353 0.163720 0.160542 0.190469 -1.00000 -2.1490 -9.5305 -6.2122 11.5776 -131.8435 -195.8926 -187.8058 19.7805 -5.8589 2.9742 40.0038 -24.0453 -15.9585 19.7805 -5.8589 2.9742 -54.4494 -99.3519 -56.2775 6.0143 -15.0138 -27.6841 -37.7293 -37.7159 -23.4716 -17.6245 -5853.2052 -3473.5597 -2101.4471 179.5281 102.0868 183.3682 146.7136 28.9830 0.9897 -1537.9150 -1389.4701 -958.5766 15.3987 -33.9787 98.0277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum thiophanate CONF150 octanol -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.6464631 RMSD=3.389e-09 PG=C01 [X(C14H17N4O4S2)] 0 0.698009542 3.1908305784 -0.5885591356 0 -1.102102872 -3.0291975429 -0.4227678724 0 1.6909694835 0.0167430044 -1.2246300556 0 2.7605296647 -1.3177160808 1.8180079821 0 0.7948074574 0.1293932769 -3.3001090781 0 1.0596730274 0.1492282235 2.1371686078 0 -1.5706119332 1.9955634981 0.1109022169 0 -1.2232768799 -0.6704604357 0.9203429194 0 -0.4041287761 0.8404714513 -1.4850135554 0 0.7575357822 -1.8569696558 1.0327072241 0 -2.6669821261 1.1012183929 0.1268550492 0 -2.5087670479 -0.2464289456 0.5070431308 0 -3.9490131707 1.5778445417 -0.1636893884 0 -3.6217556273 -1.0859628284 0.5712960485 0 -5.0551046332 0.7365200608 -0.0977615993 0 -4.8889761065 -0.6005889715 0.2626216225 0 -0.4417953651 1.885485218 -0.6967222206 0 -0.5478321697 -1.7687008293 0.5510578249 0 0.7032165167 0.3624220108 -2.0958155718 0 1.4964545061 -0.9005689717 1.6981529141 0 2.8950683465 -0.5783604732 -1.7638850404 0 3.6975537247 -0.4239095989 2.5002317552 0 3.8514925731 0.4748921265 -2.2915517599 0 4.2411662053 0.6235432179 1.5511741564 0 -4.0621085805 2.6158585366 -0.4571861126 0 -3.4912946725 -2.1118588953 0.8852779095 0 -1.7561793412 2.9306339506 0.4453855378 0 -0.6644134626 0.0414749346 1.3947735472 0 -6.0403751313 1.1223569721 -0.3345877214 0 -5.744435961 -1.2640909395 0.3189732468 0 1.2692102962 -2.665908165 0.7046560005 0 2.6257089767 -1.3018275793 -2.5360109609 0 3.3255782196 -1.1146798494 -0.9172873588 0 4.4777368727 -1.0970254432 2.8545831359 0 3.1913426146 0.0211968344 3.3574534049 0 4.7813913175 -0.0026253631 -2.6169849166 0 3.418795247 1.0047843601 -3.1426362972 0 4.0896549011 1.2038991376 -1.513449909 0 4.9559991214 1.2534584853 2.0894224833 0 4.759781578 0.1560950796 0.7113369127 0 3.4417069533 1.2591489932 1.1671693172 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.698,3.1908,-.5886;-1.1021,-3.0292,-.4228;1.691,.0167,-1.2246;2.7605,-1.3177,1.818;.7948,.1294,-3.3001;1.0597,.1492,2.1372;-1.5706,1.9956,.1109;-1.2233,-.6705,.9203;-.4041,.8405,-1.485;.7575,-1.857,1.0327;-2.667,1.1012,.1269;-2.5088,-.2464,.507;-3.949,1.5778,-.1637;-3.6218,-1.086,.5713;-5.0551,.7365,-.0978;-4.889,-.6006,.2626;-.4418,1.8855,-.6967;-.5478,-1.7687,.5511;.7032,.3624,-2.0958;1.4965,-.9006,1.6982;2.8951,-.5784,-1.7639;3.6976,-.4239,2.5002;3.8515,.4749,-2.2916;4.2412,.6235,1.5512;-4.0621,2.6159,-.4572;-3.4913,-2.1119,.8853;-1.7562,2.9306,.4454;-.6644,.0415,1.3948;-6.0404,1.1224,-.3346;-5.7444,-1.2641,.319;1.2692,-2.6659,.7047;2.6257,-1.3018,-2.536;3.3256,-1.1147,-.9173;4.4777,-1.097,2.8546;3.1913,.0212,3.3575;4.7814,-.0026,-2.617;3.4188,1.0048,-3.1426;4.0897,1.2039,-1.5134;4.956,1.2535,2.0894;4.7598,.1561,.7113;3.4417,1.2591,1.1672; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiophanate CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1249 A 1105 A 1105 1607 1249 97 97 2539.2824357107 41 41 41 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 -0.0540011766 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.477395 0.000000 3.386058 4.209749 0.000000 5.511129 4.782277 3.490328 0.000000 4.090754 4.674832 2.263495 5.670389 0.000000 4.100212 4.618327 3.423124 2.268634 5.443761 0.000000 2.657923 5.074695 4.041941 5.714090 4.551132 3.799093 0.000000 4.569212 2.717033 3.683204 4.134665 4.746014 2.713745 2.807761 0.000000 2.746366 4.073067 2.266223 5.057943 2.288592 3.967460 2.289513 2.956291 0.000000 5.302107 2.636434 3.078582 2.217989 4.766584 2.309968 4.594781 2.311720 3.868407 0.000000 4.025104 4.450985 4.689812 6.178117 4.967143 4.340001 1.414968 2.419247 2.790451 4.615059 0.000000 4.826853 3.253775 4.550356 5.534598 5.054627 3.943047 2.462436 1.415311 3.095019 3.679524 1.409159 0.000000 4.937313 5.421887 5.947440 7.571615 5.868473 5.694017 2.430367 3.695895 3.854325 5.948186 1.398282 2.419125 0.000000 6.188424 3.333613 5.715449 6.507040 5.997574 5.088559 3.730276 2.459101 4.276994 4.470520 2.427526 1.395596 2.782655 0.000000 6.273982 5.469230 6.877313 8.305071 6.696649 6.536844 3.710852 4.207022 4.854570 6.464591 2.426229 2.795677 1.391263 2.413208 0.000000 6.805423 4.550638 6.774120 7.838905 6.747690 6.281925 4.215989 3.724893 5.024414 5.835634 2.802113 2.418794 2.410569 1.391659 1.394753 0.000000 1.736312 4.966403 2.884366 5.180661 3.375006 3.646907 1.392337 3.123855 1.309533 4.293634 2.498962 3.204135 3.560807 4.533158 4.791816 5.184431 0.000000 5.239065 1.686536 3.369438 3.571247 4.498547 2.962815 3.925494 1.341167 3.312705 1.394189 3.592657 2.482844 4.824755 3.148896 5.197365 4.504799 3.862807 0.000000 3.204956 4.190626 1.361659 4.730055 1.230046 4.253313 3.564695 3.724974 1.351970 3.836184 4.104184 4.178805 5.182046 5.283624 6.106589 6.145098 2.363945 3.621153 0.000000 4.754589 3.972640 3.069521 1.336511 5.151287 1.218847 4.507088 2.838112 4.095850 1.379682 4.879583 4.229473 6.265948 5.244068 6.987725 6.551676 4.153834 2.499718 4.076588 0.000000 4.518325 4.876738 1.447342 3.659878 2.696664 4.372217 5.484725 4.916740 3.602160 3.744972 6.110015 5.871008 7.351959 6.941162 8.228616 8.043542 4.282993 4.316183 2.408208 3.747752 0.000000 5.621765 6.194203 4.253840 1.463671 6.509688 2.723732 6.270272 5.174110 5.857016 3.584828 6.961771 6.520945 8.341072 7.598118 9.203543 8.875055 5.717345 4.861177 5.541482 2.390685 4.341720 0.000000 4.496772 6.348945 2.452770 4.614339 3.237264 5.245367 6.122372 6.114032 4.346776 5.104982 6.980794 6.986082 8.160404 8.153625 9.176526 9.169310 4.792241 5.698087 3.156359 4.832788 1.517406 4.877779 0.000000 4.870665 6.766793 3.817957 2.456007 5.971308 3.269597 6.142767 5.650888 5.553761 4.307834 7.069609 6.885395 8.422024 8.106054 9.442055 9.301525 5.345621 5.445876 5.087810 3.142923 3.774410 1.514392 3.865292 0.000000 4.796517 6.374126 6.359424 8.197433 6.152589 6.248807 2.629647 4.555924 4.193953 6.742028 2.140471 3.396365 1.084622 3.867191 2.155723 3.398142 3.701012 5.708858 5.520091 6.921587 7.766132 8.843012 8.400816 8.771956 0.000000 6.916718 2.874149 5.986528 6.370711 6.396198 5.233646 4.599956 2.687520 4.885195 4.259022 3.402729 2.142020 3.863127 1.080772 3.394868 2.150616 5.270762 2.982186 5.709896 5.196694 7.082042 7.558888 8.408332 8.229021 4.947661 0.000000 2.675778 6.058143 4.812748 6.350845 5.327590 4.304343 1.010283 3.671165 3.150121 5.439197 2.068281 3.265566 2.647552 4.430494 3.999006 4.724125 2.030850 4.853351 4.370588 5.179495 6.231214 6.724475 6.705779 6.520245 2.496203 5.350782 0.000000 3.963363 3.595005 3.522743 3.709011 4.917212 1.880222 2.507585 1.021893 2.999886 2.399401 2.596335 2.067025 3.946876 3.270337 4.689234 4.420514 2.797193 2.000546 3.762663 2.376728 4.799086 4.523868 5.845533 4.942467 4.647745 3.589943 3.231181 0.000000 7.053291 6.452109 7.860550 9.383152 7.516649 7.580715 4.575995 5.290887 5.759359 7.547018 3.404872 3.879971 2.147201 3.398091 1.084304 2.156600 5.661943 6.269817 7.011095 8.063998 9.207469 10.259357 10.104354 10.464942 2.481757 4.294885 4.715141 5.749779 0.000000 7.885115 5.021657 7.701201 8.636227 7.602714 7.183259 5.299948 4.599448 6.016846 6.567843 3.886170 3.397140 3.396042 2.145033 2.156685 1.084077 6.250557 5.226202 7.074530 7.380026 8.913448 9.727022 10.095581 10.236881 4.299611 2.473066 5.789464 5.354295 2.491958 0.000000 6.024953 2.650696 3.331162 2.298088 4.906823 3.165595 5.490578 3.200129 4.459755 1.011835 5.478933 4.490662 6.781837 5.141552 7.226157 6.510315 5.060295 2.032293 4.163385 2.038406 3.618697 3.761316 5.050749 4.513270 7.594070 4.796040 6.367220 3.397806 8.298254 7.162756 0.000000 5.262373 4.620193 2.081366 4.356135 2.446311 5.137766 5.957184 5.211497 3.856677 4.066203 6.393596 6.061096 7.559589 6.980886 8.312329 8.049508 4.790775 4.451890 2.580596 4.400496 1.091851 5.223345 2.172335 4.798108 8.024754 7.055431 6.782581 5.299097 9.264122 8.843737 3.768651 0.000000 5.054661 4.849153 2.011597 2.800419 3.691931 4.007679 5.890965 4.926083 4.249193 3.308824 6.473887 6.068127 7.793412 7.105079 8.621740 8.314769 4.821073 4.193696 3.232265 3.198760 1.090736 3.506418 2.166086 3.154841 8.288940 7.121332 6.636694 4.754193 9.647018 9.155098 3.043954 1.773445 0.000000 6.672876 6.753438 5.064241 2.017918 7.276559 3.708233 7.326282 6.035296 6.813120 4.211489 7.957373 7.419279 9.342110 8.415183 10.146590 9.731394 6.760838 5.568996 6.394016 3.203743 4.909593 1.089649 5.417177 2.171450 9.883435 8.271246 7.803075 5.465248 11.212812 10.533283 4.168720 5.703548 3.943956 0.000000 5.642190 6.482951 4.821476 2.085229 7.076597 2.459574 6.092161 5.089869 6.086716 3.854266 6.776664 6.378692 8.112107 7.443573 8.969620 8.675030 5.754268 5.006098 6.003778 2.544715 5.164819 1.090504 5.705515 2.174303 8.596296 7.437689 6.436065 4.326590 10.003416 9.525359 4.237034 6.066569 4.425115 1.777107 0.000000 5.566568 6.970669 3.389651 5.048020 4.046843 6.039555 7.195976 7.001052 5.374178 5.740232 8.014075 7.935074 9.205243 9.052714 10.180839 10.107705 5.876568 6.446405 4.127516 5.497047 2.148829 5.247675 1.094825 4.249409 9.472522 9.227787 7.792429 6.764092 11.116904 11.000190 5.519220 2.518223 2.499006 5.588200 6.182454 0.000000 4.324903 6.641477 2.764119 5.516821 2.770635 5.845834 6.038323 6.392424 4.170067 5.718866 6.909093 7.072601 7.967881 8.230059 9.008341 9.120969 4.654276 6.088492 2.980408 5.546080 2.163699 5.827592 1.091951 4.780533 8.109940 8.584107 6.585071 6.179696 9.867870 10.054618 5.735535 2.513452 3.074572 6.442484 6.578020 1.774219 0.000000 4.038140 6.786976 2.691923 4.384487 3.899068 4.860055 5.941706 6.137085 4.508545 5.191806 6.953653 7.051597 8.159772 8.309963 9.265487 9.328795 4.654637 5.882587 3.537683 4.633343 2.160140 4.348925 1.092527 3.122769 8.340298 8.615042 6.402533 5.692992 10.198719 10.303305 5.277339 3.076920 2.512973 4.952229 5.092293 1.775385 1.773118 0.000000 5.390313 7.832806 4.813816 3.391857 6.901166 4.050057 6.860169 6.576600 6.455860 5.330901 7.873036 7.776652 9.191354 9.019727 10.260273 10.183233 6.107229 6.464687 6.032937 4.094066 4.738246 2.136823 4.584652 1.094299 9.469299 9.172355 7.111196 5.791414 11.261139 11.134265 5.556206 5.775325 4.160127 2.517733 2.498076 4.874270 5.458871 3.705900 0.000000 5.234247 6.767124 3.631115 2.719163 5.640340 3.965331 6.619520 6.043498 5.653167 4.491512 7.509440 7.282552 8.867364 8.474225 9.865269 9.688779 5.659490 5.648123 4.937448 3.569264 3.184855 2.159833 3.153405 1.092152 9.232639 8.558863 7.087069 5.468283 10.893622 10.607048 4.488634 4.150310 2.514801 2.498673 3.078982 3.332174 4.167928 2.548851 1.772520 0.000000 3.787064 6.447017 3.213932 2.743689 5.314038 2.801233 5.175070 5.054344 4.690396 4.114979 6.198651 6.173384 7.516349 7.466399 8.606335 8.583537 4.352928 5.046176 4.353219 2.954714 3.502333 2.162221 3.570117 1.091141 7.796566 7.714251 5.507527 4.288911 9.601243 9.564068 4.509959 4.575806 3.161251 3.077707 2.528350 4.207927 4.317366 2.758371 1.773038 1.778154 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.653,3.0015,-1.1416;1.1238,-2.4568,1.8596;-1.6433,.6077,1.0389;-2.7765,-2.0775,-.8815;-.7063,1.7511,2.753;-1.0776,-.9998,-1.9298;1.5977,1.5879,-1.1684;1.2261,-1.1138,-.5001;.459,1.4224,.811;-.7603,-2.1666,.0384;2.6907,.7964,-.7429;2.5208,-.5547,-.3804;3.9797,1.3382,-.7555;3.6296,-1.3238,-.0246;5.0816,.5668,-.4002;4.9042,-.765,-.0259;.4846,1.9191,-.4004;.5546,-1.8617,.3878;-.6376,1.3366,1.597;-1.5091,-1.6736,-1.0103;-2.8385,.386,1.8245;-3.7239,-1.6444,-1.9097;-3.7811,1.5731,1.756;-4.2455,-.2526,-1.6191;4.1018,2.3793,-1.034;3.4898,-2.3647,.2304;1.7796,2.2194,-1.9357;.6603,-.736,-1.2626;6.0725,1.0069,-.4082;5.7563,-1.3754,.2509;-1.268,-2.6888,.7408;-2.5564,.1537,2.8534;-3.2872,-.5015,1.3763;-4.513,-2.3941,-1.8594;-3.2332,-1.7048,-2.8817;-4.7059,1.34,2.2935;-3.3301,2.4573,2.2113;-4.0321,1.8067,.7186;-4.9688,.024,-2.3924;-4.7491,-.2201,-.6505;-3.4367,.4797,-1.6251; 0.2896538 0.1664868 0.1459750 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= 1105 RedAO= T EigKep= 2.16D-06 NBF= 1105 NBsUse= 1102 1.00D-06 EigRej= 8.08D-07 NBFU= 1102 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= 1226 1224 1224 1225 1226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.65148667905 -1860.72892471928 -0.077438040225 -1860.72860887389 0.000315845386 -1860.72946001119 -0.000851137300 -1860.72949520766 -0.000035196474 -1860.72950150195 -0.000006294284 -1860.72950230100 -0.000000799052 -1860.72950235262 -0.000000051620 -1860.72950236128 -0.000000008656 -1860.72950236177 -0.000000000495 -1860.72950236196 -0.000000000195 -1860.72950236172 0.000000000240 -1860.72950236 12 1.854846198977e+03 -9.483875291308e+03 3.229071325511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412436312 LenY= 1410875062 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. PT38289.200S Fri Nov 1 17:10:15 2024 -88.79179 -88.75899 -19.17228 -19.13786 -19.11697 -19.07962 -14.36288 -14.35258 -14.32411 -14.26748 -10.33744 -10.29538 -10.29357 -10.25292 -10.22131 -10.21540 -10.21164 -10.20334 -10.16947 -10.16822 -10.16769 -10.16626 -10.15030 -10.14254 -7.87890 -7.84554 -5.84268 -5.83761 -5.83439 -5.80949 -5.80362 -5.80174 -1.12187 -1.07863 -1.03327 -0.99412 -0.98704 -0.95589 -0.92536 -0.87686 -0.83975 -0.77944 -0.75269 -0.74976 -0.74099 -0.72827 -0.68109 -0.66356 -0.64257 -0.63584 -0.60982 -0.60056 -0.59687 -0.57355 -0.55528 -0.53875 -0.53011 -0.52403 -0.50294 -0.49908 -0.48806 -0.47096 -0.46346 -0.45706 -0.45284 -0.44702 -0.44566 -0.43166 -0.42584 -0.42227 -0.40566 -0.39537 -0.39215 -0.38345 -0.37829 -0.37395 -0.37108 -0.36587 -0.35959 -0.35754 -0.35198 -0.34694 -0.34112 -0.32408 -0.31441 -0.30529 -0.30043 -0.28388 -0.27716 -0.26437 -0.25093 -0.24761 -0.22690 -0.21762 -0.21438 -0.18984 -0.18611 -0.04136 -0.01723 -0.00101 0.01055 0.01741 0.01881 0.01993 0.02697 0.03106 0.03465 0.03762 0.04404 0.04656 0.04808 0.05133 0.05597 0.05726 0.05966 0.06100 0.06518 0.07023 0.07312 0.07520 0.08013 0.08410 0.08904 0.09104 0.09343 0.09468 0.10203 0.10471 0.10686 0.10943 0.11446 0.11759 0.11844 0.12252 0.12582 0.12904 0.13144 0.13539 0.13619 0.13873 0.14226 0.14403 0.14811 0.15021 0.15406 0.15462 0.15849 0.15926 0.16355 0.16600 0.16902 0.17283 0.17694 0.17856 0.18173 0.18468 0.19054 0.19347 0.19412 0.19768 0.20116 0.20319 0.20489 0.20655 0.21011 0.21068 0.21397 0.21434 0.21756 0.22069 0.22545 0.22869 0.23122 0.23333 0.23495 0.23675 0.24051 0.24402 0.24569 0.24894 0.25036 0.25278 0.25612 0.25973 0.26253 0.26583 0.26877 0.26994 0.27468 0.27482 0.27870 0.28224 0.28521 0.28697 0.28874 0.29011 0.29505 0.29607 0.30111 0.30459 0.30806 0.30942 0.31233 0.31745 0.31972 0.32220 0.32417 0.32582 0.33251 0.33421 0.33627 0.33709 0.34093 0.34476 0.34751 0.34902 0.35246 0.35519 0.35715 0.35900 0.36092 0.36850 0.37006 0.37254 0.37441 0.37887 0.38238 0.38374 0.38642 0.38971 0.39399 0.39678 0.40252 0.40371 0.40698 0.40878 0.41437 0.41647 0.41926 0.42166 0.42663 0.43214 0.43746 0.44045 0.44486 0.44899 0.45083 0.45693 0.46027 0.46622 0.46940 0.47402 0.47889 0.48091 0.48568 0.49028 0.49426 0.49966 0.50117 0.50474 0.50650 0.51039 0.51510 0.52271 0.52483 0.52839 0.53310 0.53495 0.54380 0.54786 0.54878 0.55620 0.55933 0.56137 0.57119 0.57401 0.57664 0.57802 0.58283 0.58651 0.58931 0.59206 0.59329 0.60093 0.60245 0.60695 0.60893 0.61406 0.61988 0.62127 0.62418 0.62863 0.63209 0.63512 0.64032 0.64125 0.64498 0.64756 0.65046 0.65797 0.66030 0.66188 0.66492 0.66823 0.67572 0.67894 0.68221 0.68857 0.68967 0.69461 0.70173 0.70396 0.70585 0.70901 0.71135 0.71567 0.71887 0.72481 0.72583 0.73127 0.73529 0.74037 0.74512 0.74690 0.75217 0.75502 0.75739 0.76360 0.77020 0.77231 0.77381 0.77985 0.78497 0.78989 0.79896 0.80269 0.80535 0.81083 0.81350 0.81986 0.82445 0.82636 0.83228 0.83975 0.84520 0.84793 0.85216 0.85935 0.86314 0.86743 0.87134 0.87485 0.88094 0.88655 0.88702 0.89492 0.90319 0.90991 0.91593 0.91870 0.92291 0.92904 0.93393 0.93896 0.95068 0.95290 0.96104 0.96303 0.96972 0.98195 0.98265 0.98909 0.98995 0.99576 1.00438 1.00877 1.01417 1.02276 1.02734 1.03230 1.03467 1.04594 1.05231 1.05798 1.06295 1.06644 1.06933 1.07319 1.07876 1.08423 1.08733 1.09258 1.09487 1.10007 1.10603 1.11341 1.11889 1.12166 1.12600 1.12928 1.13452 1.13793 1.14370 1.14682 1.15203 1.15429 1.15585 1.16327 1.16503 1.16978 1.17286 1.17639 1.18154 1.18663 1.18951 1.19413 1.19693 1.20091 1.20274 1.21138 1.21307 1.21615 1.22055 1.22589 1.22966 1.23348 1.23609 1.24158 1.24357 1.24963 1.25575 1.25726 1.25881 1.26589 1.27482 1.27863 1.28605 1.28795 1.29177 1.29391 1.29848 1.29950 1.30797 1.31165 1.31978 1.32012 1.32283 1.32835 1.33846 1.34228 1.34770 1.35064 1.35435 1.35864 1.36146 1.36483 1.36773 1.37748 1.37849 1.38164 1.38910 1.39015 1.39516 1.39901 1.40265 1.40731 1.41219 1.41958 1.42337 1.42759 1.43367 1.43596 1.43974 1.44604 1.44939 1.45713 1.46125 1.46189 1.47329 1.47832 1.48094 1.49009 1.49258 1.50384 1.51204 1.51362 1.51698 1.51911 1.52320 1.53337 1.53631 1.54197 1.54783 1.55062 1.55452 1.56011 1.57518 1.57919 1.58573 1.58900 1.59500 1.60248 1.61000 1.61918 1.62435 1.63245 1.63343 1.64354 1.64676 1.65254 1.65531 1.66593 1.67340 1.68869 1.69335 1.70537 1.71294 1.71773 1.71914 1.72696 1.73018 1.74676 1.75268 1.75431 1.76822 1.77403 1.77933 1.79272 1.80067 1.80394 1.81254 1.82289 1.83246 1.84001 1.84958 1.85653 1.85931 1.86524 1.87129 1.88173 1.89099 1.89609 1.91165 1.91565 1.92368 1.93402 1.93679 1.94113 1.95297 1.95609 1.96239 1.98089 1.98610 1.99411 1.99881 2.00312 2.00872 2.02022 2.02696 2.03917 2.04147 2.04296 2.04624 2.05951 2.06309 2.07659 2.08185 2.09170 2.09922 2.10021 2.10998 2.11334 2.12393 2.14274 2.14707 2.15354 2.16241 2.16542 2.17217 2.17795 2.18525 2.19077 2.21185 2.21982 2.22605 2.22786 2.24264 2.24471 2.24752 2.25256 2.25968 2.27032 2.27864 2.28579 2.29553 2.30161 2.30421 2.31839 2.33270 2.34867 2.35603 2.36733 2.36991 2.38494 2.39542 2.40528 2.41113 2.42025 2.44082 2.44502 2.45023 2.46752 2.47981 2.49017 2.49917 2.52677 2.53957 2.54513 2.55298 2.56782 2.57907 2.59690 2.61693 2.63160 2.64433 2.66231 2.66799 2.69065 2.69689 2.70717 2.72691 2.73700 2.74557 2.74671 2.75567 2.76515 2.77355 2.78750 2.79171 2.80414 2.81907 2.82232 2.83176 2.84055 2.85305 2.86430 2.86670 2.88627 2.88913 2.89469 2.91020 2.91463 2.91870 2.92866 2.93335 2.94320 2.95157 2.95330 2.95876 2.96243 2.96524 2.97433 2.98557 3.00360 3.00713 3.02052 3.02473 3.02924 3.03896 3.04657 3.05173 3.05609 3.06469 3.06800 3.07715 3.08405 3.09582 3.10266 3.11597 3.11966 3.12949 3.13179 3.14493 3.15413 3.16045 3.17155 3.18167 3.18776 3.19032 3.19824 3.20591 3.21108 3.21960 3.22895 3.22965 3.23831 3.24693 3.25530 3.26059 3.27199 3.27635 3.27792 3.28946 3.29781 3.30468 3.31059 3.31371 3.31670 3.32153 3.33114 3.33791 3.34277 3.34675 3.35583 3.36550 3.37323 3.37702 3.38730 3.40306 3.40607 3.41798 3.42400 3.44055 3.44185 3.46486 3.47146 3.47389 3.48486 3.48793 3.49761 3.50718 3.52551 3.54134 3.54589 3.56154 3.57446 3.59150 3.60595 3.60741 3.62175 3.62747 3.63660 3.64263 3.65337 3.65684 3.66139 3.68397 3.68700 3.69880 3.70645 3.70859 3.71215 3.71657 3.73107 3.74459 3.75606 3.75711 3.76587 3.77732 3.78508 3.78946 3.80560 3.80756 3.81477 3.82293 3.83942 3.85074 3.85179 3.86826 3.88580 3.89856 3.90346 3.90848 3.91511 3.92853 3.93655 3.94872 3.96164 3.97251 3.97656 3.98514 3.99552 4.00857 4.02740 4.05366 4.07052 4.08209 4.09596 4.10236 4.10933 4.12153 4.13673 4.14504 4.15522 4.17079 4.18767 4.19670 4.20277 4.20883 4.21915 4.23021 4.24360 4.24719 4.26671 4.27142 4.28345 4.29070 4.30095 4.31939 4.32867 4.33611 4.34173 4.34668 4.35414 4.35792 4.36226 4.37016 4.37473 4.37973 4.39150 4.40210 4.40390 4.42240 4.42992 4.43177 4.44429 4.45153 4.45897 4.46443 4.47320 4.48191 4.48714 4.49148 4.50206 4.50910 4.52334 4.53283 4.53702 4.55165 4.55590 4.55969 4.57643 4.58306 4.60229 4.60594 4.61394 4.61479 4.63769 4.64436 4.65636 4.66762 4.66859 4.67977 4.69147 4.69719 4.71766 4.72278 4.72847 4.74025 4.74087 4.74705 4.75838 4.76885 4.78507 4.79411 4.80051 4.80860 4.81038 4.84224 4.84859 4.87941 4.90323 4.92476 4.93344 4.95043 4.95715 4.97033 4.98699 5.00110 5.02600 5.05669 5.08368 5.08783 5.11450 5.12492 5.12665 5.15378 5.18251 5.20172 5.21597 5.22788 5.25268 5.26559 5.27753 5.29427 5.32653 5.34827 5.36586 5.38388 5.39835 5.40493 5.42896 5.44657 5.46089 5.47454 5.48282 5.50249 5.52519 5.55478 5.57179 5.58304 5.60803 5.61694 5.62413 5.63825 5.64398 5.65547 5.67151 5.68789 5.69893 5.72345 5.73705 5.75236 5.76258 5.78529 5.80305 5.82486 5.83390 5.85199 5.86727 5.88031 5.91707 5.93379 5.96467 5.97431 5.99765 6.03422 6.05956 6.10745 6.13045 6.14304 6.16181 6.19460 6.26720 6.30029 6.34822 6.36059 6.36813 6.38429 6.39937 6.45407 6.50087 6.56641 6.63947 6.74382 6.88912 7.04572 7.07443 7.08330 7.10506 7.13957 7.17551 7.18020 7.20204 7.23148 7.25001 7.25380 7.27612 7.27833 7.30043 7.31597 7.33126 7.33731 7.34186 7.36605 7.38614 7.39829 7.40165 7.42070 7.42640 7.43743 7.44614 7.45059 7.46361 7.47022 7.48786 7.49854 7.49896 7.52088 7.54596 7.57356 7.59520 7.63433 7.65041 7.67621 7.68028 7.69763 7.73223 7.75831 7.84405 7.87244 7.88893 7.90627 7.93061 7.94149 7.94315 7.96472 7.98234 7.99288 8.00062 8.00663 8.02863 8.15064 8.15375 8.20008 8.21230 8.25028 8.26938 8.27176 8.28960 8.29988 8.31260 8.33026 8.34166 8.47143 8.49565 8.50058 8.53100 8.62181 8.71719 8.76500 9.39446 10.35820 10.41118 10.45299 10.51242 10.53335 10.59952 10.66643 10.72540 10.75959 10.80077 10.84788 10.88914 11.06295 11.07420 11.24733 11.31797 11.34199 11.40314 11.42547 11.52892 14.42834 14.42986 14.43064 14.46209 14.47271 14.51100 14.54462 14.55846 14.57975 14.61054 14.69842 14.71451 14.81187 14.82097 14.99630 15.01140 15.12438 15.12820 15.22396 15.23749 17.52135 17.54565 17.69650 17.72504 18.02235 18.03329 24.04340 24.27607 24.30772 24.51612 24.52866 24.79275 24.94147 24.96674 25.01343 25.19738 25.20213 25.37417 25.42620 25.80064 36.12909 36.15178 36.21604 36.42469 50.24451 50.26573 50.50697 50.51386 189.60097 189.68831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.830248 -0.654559 -0.322358 -0.603385 -0.805491 -0.696947 -0.812829 -0.636932 -0.837313 -0.780427 0.266327 0.625204 0.033487 -0.013058 -0.342973 -0.322905 0.609133 0.536138 1.076363 1.260363 -0.066390 0.092386 -0.530574 -0.526753 0.153270 0.172137 0.259515 0.363166 0.152027 0.150761 0.271073 0.170989 0.187964 0.163209 0.177492 0.154978 0.170024 0.174574 0.159769 0.181571 0.221218 -1.00000 -2.1813 -9.5537 -6.1655 11.5778 -132.5271 -195.4225 -187.3633 19.8031 -5.5654 3.0630 39.2439 -23.6515 -15.5924 19.8031 -5.5654 3.0630 -57.2011 -100.0402 -55.8052 4.7288 -15.6702 -27.2724 -35.9355 -37.8132 -23.1051 -16.8008 -5885.4741 -3465.3249 -2097.0590 182.0872 102.2932 184.3648 149.3426 29.0622 1.4995 -1537.4231 -1390.9929 -957.3014 15.3066 -32.5898 96.7331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-11-01T00:00:00.000 0 Single Point thiophanate CONF150 octanol -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.7295024 RMSD=3.480e-09 Dipole=0.7732521,-1.9994804,4.0190508 Quadrupole=28.9125191,-17.930384,-10.9821351,-14.9515753,4.7370552,1.2293793 PG=C01 [X(C14H17N4O4S2)] 0 0.698009542 3.1908305784 -0.5885591356 0 -1.102102872 -3.0291975429 -0.4227678724 0 1.6909694835 0.0167430044 -1.2246300556 0 2.7605296647 -1.3177160808 1.8180079821 0 0.7948074574 0.1293932769 -3.3001090781 0 1.0596730274 0.1492282235 2.1371686078 0 -1.5706119332 1.9955634981 0.1109022169 0 -1.2232768799 -0.6704604357 0.9203429194 0 -0.4041287761 0.8404714513 -1.4850135554 0 0.7575357822 -1.8569696558 1.0327072241 0 -2.6669821261 1.1012183929 0.1268550492 0 -2.5087670479 -0.2464289456 0.5070431308 0 -3.9490131707 1.5778445417 -0.1636893884 0 -3.6217556273 -1.0859628284 0.5712960485 0 -5.0551046332 0.7365200608 -0.0977615993 0 -4.8889761065 -0.6005889715 0.2626216225 0 -0.4417953651 1.885485218 -0.6967222206 0 -0.5478321697 -1.7687008293 0.5510578249 0 0.7032165167 0.3624220108 -2.0958155718 0 1.4964545061 -0.9005689717 1.6981529141 0 2.8950683465 -0.5783604732 -1.7638850404 0 3.6975537247 -0.4239095989 2.5002317552 0 3.8514925731 0.4748921265 -2.2915517599 0 4.2411662053 0.6235432179 1.5511741564 0 -4.0621085805 2.6158585366 -0.4571861126 0 -3.4912946725 -2.1118588953 0.8852779095 0 -1.7561793412 2.9306339506 0.4453855378 0 -0.6644134626 0.0414749346 1.3947735472 0 -6.0403751313 1.1223569721 -0.3345877214 0 -5.744435961 -1.2640909395 0.3189732468 0 1.2692102962 -2.665908165 0.7046560005 0 2.6257089767 -1.3018275793 -2.5360109609 0 3.3255782196 -1.1146798494 -0.9172873588 0 4.4777368727 -1.0970254432 2.8545831359 0 3.1913426146 0.0211968344 3.3574534049 0 4.7813913175 -0.0026253631 -2.6169849166 0 3.418795247 1.0047843601 -3.1426362972 0 4.0896549011 1.2038991376 -1.513449909 0 4.9559991214 1.2534584853 2.0894224833 0 4.759781578 0.1560950796 0.7113369127 0 3.4417069533 1.2591489932 1.1671693172