Gaussian 16 GINC-HAMILTON12 ALCAMI Optimization Fenamiphos CONF603 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 566 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H22NO3PS)] C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 281.1827609999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8691,-.6005,-.4716;1.9138,.7321,.6999;.6768,1.4228,-.1044;3.0327,1.4903,-.1455;1.9051,.9648,2.1629;1.9693,-.8526,.31;2.0788,-1.4225,-1.0327;.8537,-2.2611,-1.3659;3.3617,-2.2318,-1.1549;-.5945,.921,-.1315;-2.4484,-.2791,.8547;-1.1474,.2127,.9265;4.416,1.3525,.2363;-1.3364,1.1681,-1.2765;-3.1921,-.0458,-.3092;-2.6306,.6846,-1.3529;-3.0028,-1.0439,2.0167;4.8844,2.5617,1.0065;-4.6251,-2.3506,-.8743;2.1287,-.5911,-1.7395;1.8342,-1.5127,1.0638;.7461,-3.0927,-.6656;-.0602,-1.6677,-1.33;.9394,-2.6828,-2.3683;4.239,-1.6159,-.9534;3.4662,-2.6447,-2.1593;3.3666,-3.067,-.4507;-.5847,.0524,1.8379;4.5718,.439,.8162;4.9734,1.243,-.6938;-.9062,1.7267,-2.0979;-3.2132,.8719,-2.2458;-3.0525,-2.1133,1.8012;-2.3776,-.921,2.9;-4.0139,-.7226,2.2655;4.3488,2.67,1.9497;5.9458,2.4549,1.2341;4.7586,3.4766,.427;-5.6114,-2.7814,-1.0464;-4.1523,-2.8942,-.0583;-4.0343,-2.4657,-1.7815; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491527/Gau-3549963.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491527/" 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 Fenamiphos CONF603 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7739 1.8124 1.6291 1.5943 1.4814 1.6329 1.367 1.4416 1.4628 1.011 1.5216 1.5218 1.0923 1.0925 1.0903 1.0908 1.0907 1.091 1.0924 1.3881 1.3865 1.3926 1.4008 1.4976 1.0831 1.5082 1.0933 1.0899 1.3837 1.0826 1.3921 1.0825 1.092 1.0891 1.0897 1.09 1.0908 1.0904 1.0899 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.246 93.9811 114.6147 108.6271 116.9437 108.1207 112.8607 124.0748 119.1804 126.8588 116.8138 116.1012 110.8223 110.1199 107.5083 111.5968 108.3353 108.3197 111.0003 111.5744 110.5467 108.0988 107.6154 107.8523 111.2749 110.8476 111.0129 107.8653 108.0069 107.6838 122.8611 116.6555 120.4773 118.684 119.0918 122.2234 120.8632 120.6619 118.4555 110.8935 110.9201 105.9211 110.7805 110.9553 107.2066 118.9377 120.3927 120.669 121.7303 118.4717 119.7496 121.2737 119.245 119.4793 111.3351 111.0457 111.7242 107.2603 106.9552 108.3086 111.656 109.283 111.4384 107.8959 108.6531 107.7751 107.1501 111.9703 111.1188 108.3005 108.5289 109.6437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -79.6199 102.918 -177.2015 64.1888 -58.796 160.2793 -77.6142 49.6412 173.8493 53.6019 -75.0712 56.1103 -118.1799 -44.6903 141.0195 -175.6382 10.0716 31.3421 -149.5506 -100.9191 22.6185 138.6185 -117.6062 118.4273 0.6152 56.7194 -67.2472 174.9407 -60.7273 59.9109 179.9283 62.3903 -176.9715 -56.9541 -178.445 -57.8067 62.2106 -58.7244 -178.7615 61.6031 177.7591 57.722 -61.9134 58.5851 -61.452 178.9126 179.9366 1.561 0.8623 -177.5133 -179.8379 0.4309 -0.708 179.5608 0.023 178.4337 179.6961 -1.8932 -178.4693 -1.039 1.8683 179.2986 -105.798 13.648 134.6876 73.8631 -166.691 -45.6513 63.8008 -176.9116 -57.9092 -59.8169 59.4707 178.4731 -178.7728 -59.4853 59.5171 -0.3258 -179.8057 179.4046 -0.0753 178.7211 -1.8002 1.2074 -179.3139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 585 A 566 A 888 585 1841.4652220142 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= 566 RedAO= T EigKep= 1.33D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 3.08D-07 NBFU= 565 Berny optimization. local minimum Step number 32 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00129 0.00156 0.00371 0.00388 0.00419 0.00494 0.00650 0.00971 0.01335 0.01438 0.01757 0.02120 0.02175 0.02229 0.02266 0.02278 0.02290 0.02364 0.02509 0.02850 0.03407 0.04041 0.04973 0.05234 0.05568 0.05624 0.05670 0.05693 0.05729 0.05744 0.05939 0.06253 0.07180 0.07308 0.09699 0.10332 0.10509 0.11385 0.12091 0.13848 0.14356 0.15407 0.15813 0.15890 0.15953 0.15968 0.15979 0.15992 0.15999 0.16002 0.16002 0.16005 0.16014 0.16022 0.16054 0.16095 0.16111 0.16184 0.16631 0.16736 0.17288 0.18167 0.20551 0.21185 0.21504 0.22494 0.22877 0.23378 0.23889 0.24541 0.24931 0.25417 0.25606 0.25731 0.27967 0.28694 0.30425 0.30608 0.30928 0.31902 0.33219 0.33715 0.34522 0.34545 0.34572 0.34600 0.34693 0.34714 0.34726 0.34739 0.34776 0.34797 0.34810 0.34836 0.34883 0.34914 0.34986 0.35061 0.35303 0.35644 0.35677 0.35700 0.36216 0.36968 0.43238 0.43673 0.45303 0.45811 0.47049 0.47334 0.47895 0.48832 0.50826 0.51772 0.55269 0.82549 -1.00692202e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.40240 3.46941 3.08874 3.02936 2.81813 3.09343 2.63378 2.76992 2.79530 1.91250 2.88795 2.88920 2.06662 2.07042 2.06370 2.06622 2.06535 2.06772 2.06920 2.62764 2.62210 2.64355 2.66545 2.84660 2.04800 2.85953 2.06569 2.06075 2.62867 2.04667 2.64391 2.04786 2.06691 2.06258 2.06540 2.06423 2.06838 2.06569 2.06381 2.06086 2.06153 1.74912 1.65623 2.00564 1.89227 2.03016 1.89639 1.95843 2.14194 2.09039 2.20055 2.02808 2.04040 1.91394 1.92760 1.86387 1.96138 1.89697 1.89717 1.92655 1.93862 1.92610 1.89362 1.88389 1.89370 1.93255 1.93001 1.92806 1.89165 1.89127 1.88905 2.11966 2.04564 2.11778 2.06383 2.08235 2.13700 2.10597 2.08590 2.09131 1.92432 1.91261 1.83076 1.95003 1.94992 1.89213 2.06803 2.09361 2.12140 2.12243 2.06436 2.09625 2.11390 2.08411 2.08505 1.94418 1.93369 1.93951 1.88381 1.86655 1.89355 1.93709 1.90812 1.93098 1.89416 1.90061 1.89195 1.86303 1.94099 1.92428 1.90425 1.90806 1.92203 -1.41220 1.74770 -3.10279 1.10508 -1.03209 2.62515 -1.52811 0.67869 3.00857 0.89785 -1.33166 0.88850 -2.06662 -0.89117 2.43689 3.12240 0.16728 0.91455 -2.24236 -1.76960 0.38372 2.41180 -2.22274 1.88964 -0.17032 0.73122 -1.43959 2.78364 -1.08488 1.01633 3.11733 1.06615 -3.11583 -1.01483 -3.11652 -1.01532 1.08568 -1.02415 -3.12118 1.07114 3.11568 1.01865 -1.07222 1.01528 -1.08175 3.11057 -3.13119 0.01222 0.02635 -3.11342 3.13204 0.00858 -0.02485 3.13488 -0.00025 3.13952 3.14115 -0.00226 3.13383 -0.02639 -0.00756 3.11540 -2.01269 0.08460 2.19110 1.12870 -3.05719 -0.95069 1.11320 -3.08112 -0.99876 -1.01819 1.07067 -3.13015 -3.14141 -1.05255 1.02981 -0.00239 -3.12653 3.12077 -0.00338 -3.13149 -0.00735 0.02812 -3.13093 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00005 -0.00003 -0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00007 0.00002 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00008 0.00006 0.00011 0.00010 0.00011 -0.00024 -0.00025 -0.00025 -0.00012 -0.00009 -0.00011 0.00031 0.00028 0.00029 0.00027 0.00029 0.00026 0.00020 0.00020 -0.00081 -0.00087 -0.00082 -0.00023 -0.00023 -0.00025 -0.00020 -0.00020 -0.00022 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 0.00008 0.00009 0.00009 0.00007 0.00007 0.00007 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00044 0.00041 0.00043 0.00040 0.00037 0.00039 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00002 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00004 -0.00000 0.00002 -0.00000 0.00002 0.00004 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00010 -0.00002 -0.00006 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00023 -0.00023 -0.00021 -0.00021 -0.00020 0.00027 0.00028 0.00027 0.00019 0.00015 0.00014 -0.00030 -0.00044 -0.00027 -0.00042 -0.00028 -0.00043 -0.00020 -0.00021 0.00108 0.00116 0.00110 0.00010 0.00009 0.00010 0.00025 0.00024 0.00024 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00036 -0.00034 -0.00035 -0.00034 -0.00031 -0.00033 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00002 -0.00000 0.00001 -0.00004 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00015 -0.00017 -0.00010 -0.00010 -0.00009 0.00003 0.00003 0.00002 0.00007 0.00006 0.00003 0.00001 -0.00016 0.00002 -0.00015 0.00000 -0.00017 -0.00000 -0.00001 0.00028 0.00030 0.00028 -0.00013 -0.00014 -0.00015 0.00004 0.00003 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 3.40241 3.46942 3.08875 3.02936 2.81813 3.09341 2.63379 2.76989 2.79531 1.91250 2.88795 2.88920 2.06662 2.07042 2.06370 2.06622 2.06535 2.06772 2.06920 2.62764 2.62210 2.64355 2.66545 2.84660 2.04800 2.85954 2.06570 2.06075 2.62867 2.04667 2.64391 2.04786 2.06691 2.06258 2.06540 2.06423 2.06838 2.06569 2.06381 2.06086 2.06153 1.74909 1.65623 2.00565 1.89224 2.03016 1.89640 1.95845 2.14191 2.09040 2.20055 2.02811 2.04041 1.91392 1.92761 1.86388 1.96139 1.89696 1.89717 1.92655 1.93862 1.92610 1.89362 1.88389 1.89370 1.93255 1.93001 1.92807 1.89164 1.89127 1.88905 2.11967 2.04564 2.11778 2.06383 2.08235 2.13700 2.10598 2.08590 2.09131 1.92435 1.91261 1.83075 1.95003 1.94991 1.89212 2.06804 2.09361 2.12140 2.12242 2.06437 2.09626 2.11390 2.08411 2.08505 1.94417 1.93369 1.93952 1.88381 1.86655 1.89356 1.93710 1.90811 1.93098 1.89416 1.90061 1.89195 1.86304 1.94097 1.92427 1.90425 1.90807 1.92203 -1.41235 1.74753 -3.10289 1.10497 -1.03218 2.62518 -1.52808 0.67871 3.00864 0.89791 -1.33164 0.88851 -2.06679 -0.89115 2.43674 3.12241 0.16711 0.91454 -2.24237 -1.76933 0.38402 2.41209 -2.22287 1.88949 -0.17047 0.73126 -1.43956 2.78366 -1.08484 1.01637 3.11737 1.06620 -3.11578 -1.01478 -3.11647 -1.01526 1.08574 -1.02414 -3.12117 1.07115 3.11570 1.01867 -1.07220 1.01530 -1.08173 3.11059 -3.13120 0.01222 0.02635 -3.11342 3.13206 0.00859 -0.02484 3.13488 -0.00025 3.13951 3.14114 -0.00229 3.13382 -0.02638 -0.00756 3.11542 -2.01261 0.08468 2.19118 1.12877 -3.05713 -0.95063 1.11322 -3.08110 -0.99874 -1.01819 1.07068 -3.13015 -3.14139 -1.05252 1.02983 -0.00240 -3.12654 3.12077 -0.00338 -3.13146 -0.00733 0.02813 -3.13092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000917 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.204094e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.8005 1.8359 1.6345 1.6031 1.4913 1.637 1.3937 1.4658 1.4792 1.0121 1.5282 1.5289 1.0936 1.0956 1.0921 1.0934 1.0929 1.0942 1.095 1.3905 1.3876 1.3989 1.4105 1.5064 1.0838 1.5132 1.0931 1.0905 1.391 1.083 1.3991 1.0837 1.0938 1.0915 1.093 1.0923 1.0945 1.0931 1.0921 1.0906 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.217 94.8951 114.9146 108.4193 116.3196 108.655 112.2099 122.7239 119.7707 126.0824 116.2006 116.9064 109.6607 110.4431 106.7921 112.3789 108.6882 108.6997 110.3831 111.0749 110.3573 108.4967 107.939 108.5009 110.7271 110.5814 110.4698 108.3834 108.3619 108.2345 121.4477 117.2064 121.34 118.2487 119.3101 122.4412 120.6634 119.5132 119.8233 110.2554 109.5845 104.8949 111.7286 111.7224 108.4111 118.4896 119.9547 121.5472 121.606 118.2792 120.1065 121.1173 119.4107 119.4645 111.3932 110.7925 111.1259 107.9344 106.9454 108.4927 110.9873 109.3271 110.6373 108.5274 108.8967 108.4009 106.7439 111.2105 110.253 109.1054 109.324 110.1241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 -80.9128 100.1356 -177.7766 63.3163 -59.1343 150.4102 -87.5544 38.8858 172.3785 51.443 -76.2986 50.9072 -118.4088 -51.0604 139.6236 178.9006 9.5846 52.3997 -128.4779 -101.3908 21.9857 138.1862 -127.3537 108.2682 -9.7584 41.8955 -82.4826 159.4909 -62.1589 58.2314 178.6099 61.0857 -178.5239 -58.1455 -178.5636 -58.1733 62.2051 -58.6794 -178.8306 61.3718 178.5153 58.3641 -61.4335 58.1713 -61.9799 178.2225 -179.4041 0.7001 1.5098 -178.386 179.4528 0.4919 -1.4238 179.6153 -0.0142 179.8813 179.9748 -0.1297 179.5554 -1.5119 -0.4332 178.4995 -115.3188 4.8473 125.5407 64.6697 -175.1641 -54.4708 63.7816 -176.5354 -57.2248 -58.338 61.345 -179.3444 -179.9897 -60.3066 59.0039 -0.1367 -179.137 178.8069 -0.1934 -179.421 -0.4212 1.6112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441963757 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8691,-.6005,-.4716;1.9138,.7321,.6999;.6768,1.4228,-.1044;3.0327,1.4903,-.1455;1.9051,.9648,2.1629;1.9693,-.8526,.31;2.0788,-1.4225,-1.0327;.8537,-2.2611,-1.3659;3.3617,-2.2318,-1.1549;-.5945,.921,-.1315;-2.4484,-.2791,.8547;-1.1474,.2127,.9265;4.416,1.3525,.2363;-1.3364,1.1681,-1.2765;-3.1921,-.0458,-.3092;-2.6306,.6846,-1.3529;-3.0028,-1.0439,2.0167;4.8843,2.5617,1.0065;-4.6251,-2.3506,-.8743;2.1287,-.5911,-1.7395;1.8342,-1.5127,1.0638;.7461,-3.0927,-.6656;-.0602,-1.6677,-1.33;.9394,-2.6828,-2.3683;4.239,-1.6159,-.9534;3.4662,-2.6447,-2.1593;3.3666,-3.067,-.4507;-.5847,.0524,1.8379;4.5718,.439,.8162;4.9734,1.243,-.6938;-.9062,1.7267,-2.0979;-3.2132,.8719,-2.2458;-3.0525,-2.1133,1.8012;-2.3776,-.921,2.9;-4.0139,-.7226,2.2655;4.3488,2.67,1.9497;5.9458,2.4549,1.2341;4.7586,3.4767,.427;-5.6114,-2.7814,-1.0464;-4.1523,-2.8942,-.0583;-4.0343,-2.4657,-1.7815; 0.000000 7.011140 0.000000 5.914931 1.629124 0.000000 8.180265 1.594267 2.357196 0.000000 7.435113 1.481362 2.618939 2.622280 0.000000 6.887598 1.632886 2.649475 2.612916 2.596188 0.000000 7.018867 2.769752 3.305015 3.190807 3.992648 1.462772 0.000000 6.025609 3.788270 3.897987 4.506746 4.895376 2.457125 1.521628 0.000000 8.418768 3.784422 4.654984 3.870566 4.831971 2.446852 1.521813 2.517123 0.000000 4.550088 2.649220 1.367034 3.671613 3.393248 3.148611 3.667515 3.707691 5.161353 0.000000 2.778944 4.480472 3.685543 5.845790 4.712883 4.487923 5.036356 4.445543 6.450492 2.418643 0.000000 4.057976 3.113190 2.419723 4.500547 3.378187 3.350945 4.113484 3.921626 5.535362 1.388145 1.392647 0.000000 9.514704 2.619389 3.755333 1.441640 3.188545 3.294593 3.843657 5.321292 3.986805 5.042485 7.082685 5.720794 0.000000 4.031871 3.828798 2.343437 4.524567 4.730489 4.186600 4.293473 4.069860 5.800570 1.386472 2.805832 2.408647 5.950845 0.000000 1.773882 5.262412 4.143316 6.413580 5.754433 5.260645 5.495550 4.732076 6.960368 2.777351 1.400790 2.402991 7.754730 2.419209 0.000000 2.727477 4.986766 3.611508 5.846371 5.745599 5.127149 5.169238 4.562646 6.667331 2.386100 2.415673 2.760131 7.254430 1.383703 1.392114 0.000000 3.141886 5.390835 4.911600 6.893854 5.305111 5.260395 5.938469 5.272218 7.209574 3.778378 1.497551 2.492021 7.997022 4.302908 2.538111 3.805349 0.000000 10.359285 3.502248 4.498262 2.429754 3.572545 4.543085 5.282331 6.718213 5.474268 5.831347 7.865229 6.473520 1.508167 6.771390 8.588276 8.097229 8.730898 0.000000 1.812364 7.398514 6.553012 8.597990 7.928429 6.865350 6.769697 5.501490 7.992649 5.244150 3.466809 4.680555 9.833030 4.833059 2.772234 3.663261 3.563314 10.867274 0.000000 7.111797 2.783523 2.972810 2.773126 4.207089 2.072273 1.092342 2.134082 2.134042 3.505425 5.270379 4.299619 3.593516 3.913576 5.536609 4.942489 6.375504 5.007424 7.032659 0.000000 6.937203 2.275513 3.364769 3.452086 2.711338 1.011044 2.112639 2.724888 2.787972 3.640142 4.461630 3.447616 3.944639 4.766157 5.413026 5.532046 4.952281 5.089918 6.795671 2.965553 0.000000 6.146544 4.225728 4.550766 5.148045 5.080010 2.732386 2.168033 1.092488 2.796761 4.265240 4.520192 4.128616 5.834494 4.781645 4.992023 5.113005 5.044474 7.203627 5.426271 3.053310 2.582775 0.000000 5.000119 3.711648 3.405404 4.576267 4.795082 2.733705 2.173491 1.090261 3.472601 2.902281 3.521940 3.132000 5.622463 3.110155 3.671659 3.484353 4.499800 6.913463 4.638078 2.473529 3.056649 1.766988 0.000000 6.455428 4.693067 4.695774 5.170799 5.896545 3.403496 2.161113 1.090841 2.746555 4.510363 5.257594 4.857383 5.929136 4.604385 5.316290 5.011519 6.120086 7.379455 5.771128 2.486946 3.734828 1.762034 1.762896 0.000000 9.177179 3.694963 4.758477 3.428666 4.670946 2.707390 2.170247 3.470865 1.090672 5.520270 7.055227 5.990859 3.202804 6.240122 7.622368 7.255542 7.848060 4.659317 8.894811 2.474119 3.140410 3.803115 4.315991 3.745342 0.000000 8.746743 4.689127 5.343027 4.619636 5.843531 3.398510 2.165153 2.757199 1.090984 5.771954 7.047164 6.242781 4.755900 6.195279 7.383113 6.993276 7.864503 6.256142 8.198007 2.486404 3.785892 3.135440 3.752111 2.535755 1.763488 0.000000 8.597157 4.227029 5.245307 4.579691 5.022187 2.726661 2.168308 2.793169 1.092427 5.629944 6.579501 5.747084 4.594099 6.382444 7.222455 7.131260 7.123922 6.009085 8.034886 3.053420 2.656584 2.629349 3.804505 3.117060 1.766242 1.762868 0.000000 4.910861 2.828335 2.691116 4.368912 2.671556 3.110768 4.184572 4.205525 5.454327 2.152533 2.133037 1.083062 5.409535 3.392520 3.379073 3.842766 2.661059 6.074402 5.427309 4.535995 2.983381 4.234456 3.642777 5.243772 5.817447 6.297850 5.530078 0.000000 9.584901 2.676679 4.121447 2.097405 3.033373 2.949106 3.619194 5.086927 3.533071 5.274578 7.056896 5.724752 1.093270 6.310118 7.859980 7.525976 7.811225 2.154016 9.758202 3.682595 3.371152 5.413297 5.522691 5.751596 2.732107 4.425467 3.917839 5.270973 0.000000 10.016159 3.400736 4.340552 2.031785 4.201515 3.797838 3.949452 5.450025 3.858017 5.605468 7.732873 6.414941 1.089872 6.337073 8.275495 7.652929 8.729112 2.153625 10.250735 3.542538 4.531834 6.055445 5.849310 5.872698 2.963037 4.419592 4.606187 6.222555 1.757273 0.000000 4.875010 4.095052 2.563686 4.402570 5.161213 4.551881 4.467948 4.419972 5.897045 2.147778 3.888388 3.390818 5.823616 1.082556 3.400945 2.148183 5.385400 6.623075 5.652621 3.835583 5.291544 5.292330 3.581582 4.787829 6.241451 6.183138 6.629481 4.289237 6.337119 6.064260 0.000000 2.838591 5.914631 4.474561 6.618543 6.755895 6.030308 5.894167 5.208595 7.352101 3.366046 3.394520 3.842596 8.037232 2.133041 2.143094 1.082467 4.677971 8.888407 3.776061 5.561744 6.489712 5.821630 4.150839 5.467616 7.962053 7.549084 7.875967 4.925176 8.376753 8.340696 2.464761 0.000000 3.279350 5.828619 5.481160 7.335203 5.846654 5.388120 5.902437 5.030971 7.063655 4.357088 2.150565 3.131202 8.380920 4.814997 2.957661 4.237253 1.091960 9.245565 3.112500 6.457453 4.978434 4.633997 4.353893 5.800391 7.810298 7.646060 6.869164 3.283543 8.100265 9.050136 5.878367 5.031379 0.000000 4.204533 5.097946 4.883598 6.660422 4.737234 5.060498 5.964690 5.516805 7.148469 3.970248 2.144830 2.587147 7.643166 4.784486 3.424666 4.552933 1.089125 8.273492 4.619563 6.476186 4.632667 5.214134 4.880620 6.470051 7.688328 7.919490 6.987720 2.300008 7.381474 8.463813 5.844203 5.512870 1.756224 0.000000 2.870272 6.301123 5.676451 7.769450 6.155651 6.295998 6.963415 6.264781 8.269027 4.487731 2.153607 3.299145 8.915557 4.825921 2.786185 4.121515 1.089662 9.568177 3.589267 7.334112 6.022364 6.071765 5.426985 7.060444 8.903288 8.900885 8.206408 3.541544 8.784277 9.663985 5.890388 4.851348 1.753205 1.766118 0.000000 10.076213 3.353656 4.388441 2.741161 2.987471 4.556235 5.549442 6.893891 5.885638 5.641542 7.489880 6.106905 2.162404 6.707143 8.327268 7.972574 8.236803 1.090004 10.663638 5.401312 4.960181 7.281996 7.000866 7.676053 5.177672 6.775585 6.296031 5.586071 2.512374 3.068355 6.699879 8.832912 8.813730 7.683996 9.030198 0.000000 11.366921 4.417054 5.533384 3.364478 4.405683 5.254078 5.926691 7.411500 5.860848 6.855112 8.836294 7.445495 2.133273 7.809507 9.598699 9.131306 9.640111 1.090769 11.801746 5.717534 5.716268 7.837098 7.722847 8.027231 4.926340 6.608205 6.323129 6.984540 2.475143 2.476093 7.653871 9.924844 10.107365 9.135146 10.504989 1.763118 0.000000 10.493974 3.962333 4.600136 2.692969 4.179114 5.151304 5.771781 7.168344 6.086076 5.958060 8.138101 6.766379 2.159992 6.736454 8.727094 8.097145 9.121536 1.090367 11.122216 5.306287 5.818189 7.774924 7.264470 7.767782 5.301787 6.769751 6.747412 6.501303 3.068227 2.508337 6.444141 8.802173 9.703033 8.739603 9.897976 1.771233 1.762056 0.000000 2.374368 8.486596 7.622635 9.683967 8.990615 7.938985 7.809362 6.493825 8.990617 6.301921 4.458735 5.725716 10.921711 5.824680 3.725624 4.581708 4.382463 11.955064 1.089945 8.073852 7.842179 6.376545 5.668860 6.683576 9.919520 9.146631 9.002248 6.451164 10.841475 11.329513 6.600588 4.531666 3.886255 5.430684 4.214227 11.743111 12.891361 12.201243 0.000000 2.438411 7.107909 6.477625 8.417602 7.517838 6.463622 6.476307 5.212542 7.622503 5.217240 3.252032 4.433048 9.567558 5.090747 3.016417 4.098733 3.008383 10.609521 1.088566 6.897992 6.245502 4.939954 4.457199 5.595238 8.535171 7.906908 7.531111 5.000618 9.380037 10.039879 6.004224 4.455394 2.297170 3.974212 3.183578 10.356746 11.500191 10.964833 1.765804 0.000000 2.427275 7.194588 6.334622 8.262440 7.912145 6.558913 6.246480 4.909816 7.426188 5.101380 3.774313 4.779169 9.489857 4.553873 2.955146 3.475367 4.184644 10.610787 1.088669 6.441899 6.591104 4.948800 4.078404 5.012869 8.357887 7.512147 7.543531 5.598247 9.447180 9.801792 5.240362 3.468280 3.731393 5.200617 4.406473 10.515381 11.528503 10.839863 1.768427 1.779595 0.000000 C13H22NO3PS 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9139,-.3881,-.3437;-2.0654,-.5523,.3024;-.9494,-1.0317,-.7833;-3.2544,-.5387,-.7597;-2.2178,-1.4523,1.4691;-1.7482,.9915,.7294;-1.6303,2.1428,-.1653;-.2315,2.738,-.0993;-2.6955,3.177,.1692;.3985,-.8793,-.6143;2.3876,-.7508,.7557;1.0096,-.9095,.6318;-4.6002,-.2932,-.305;1.1541,-.7076,-1.764;3.1493,-.5589,-.4041;2.5241,-.5523,-1.6479;3.0045,-.7832,2.12;-5.3752,-1.5825,-.1974;5.0843,1.3447,.1595;-1.8048,1.7871,-1.1833;-1.5313,1.1603,1.7023;-.0004,3.084,.9108;.5275,2.0115,-.3905;-.1482,3.5952,-.7689;-3.6976,2.7553,.0821;-2.6322,4.0318,-.5057;-2.5733,3.5494,1.1889;.4274,-1.0833,1.5284;-4.5987,.2394,.6498;-5.0489,.3708,-1.0438;.6769,-.6914,-2.7356;3.1185,-.4148,-2.5421;3.2998,.2161,2.4463;2.3025,-1.1697,2.8575;3.9006,-1.4027,2.1427;-4.9486,-2.2467,.5542;-6.4027,-1.3618,.0948;-5.4063,-2.1096,-1.1514;6.1505,1.5705,.1785;4.6796,1.5216,1.1544;4.6026,2.0098,-.5552; 0.6304083 0.1578464 0.1450690 -88.84003 -77.19271 -19.16973 -19.15659 -19.09447 -14.32269 -10.24762 -10.22892 -10.21272 -10.19828 -10.19336 -10.18471 -10.18127 -10.17586 -10.17503 -10.15974 -10.15630 -10.15464 -10.15393 -7.92680 -6.67406 -5.89083 -5.88708 -5.88032 -4.83671 -4.83615 -4.83421 -1.10803 -1.05870 -0.98925 -0.91858 -0.87680 -0.80297 -0.78182 -0.77572 -0.76424 -0.73981 -0.69736 -0.68821 -0.67452 -0.63773 -0.61703 -0.60580 -0.59876 -0.57743 -0.54876 -0.52826 -0.50096 -0.48605 -0.47924 -0.47163 -0.45169 -0.44984 -0.44357 -0.43735 -0.43088 -0.42716 -0.42090 -0.42002 -0.41707 -0.40799 -0.40319 -0.39577 -0.38631 -0.38397 -0.38022 -0.37611 -0.37298 -0.35918 -0.35269 -0.34599 -0.34496 -0.34146 -0.33041 -0.32106 -0.31202 -0.30576 -0.26926 -0.25923 -0.24455 -0.22790 -0.02485 -0.02014 0.00168 0.01055 0.01605 0.01689 0.02364 0.02489 0.03072 0.03683 0.03826 0.04572 0.04935 0.05068 0.05240 0.05945 0.06453 0.06554 0.06772 0.07449 0.07730 0.07801 0.08035 0.08407 0.08757 0.08891 0.09271 0.09368 0.10093 0.10278 0.10573 0.11004 0.11070 0.11414 0.11526 0.12078 0.12287 0.12678 0.13041 0.13295 0.13452 0.13676 0.14160 0.14575 0.14862 0.15388 0.15624 0.15853 0.16364 0.16508 0.16588 0.17089 0.17350 0.17657 0.17976 0.18081 0.18921 0.19060 0.19331 0.19525 0.19783 0.20087 0.20521 0.20869 0.21123 0.21500 0.21964 0.22207 0.22313 0.22424 0.23096 0.23275 0.23729 0.23919 0.24302 0.24383 0.24776 0.25085 0.25599 0.25924 0.26213 0.26454 0.26816 0.27189 0.27812 0.28022 0.28348 0.28537 0.28895 0.28952 0.29383 0.29767 0.30040 0.30545 0.30824 0.31650 0.31930 0.32388 0.32836 0.33199 0.33480 0.33664 0.34190 0.34488 0.35189 0.35342 0.36243 0.37175 0.37738 0.38402 0.38453 0.38601 0.38980 0.39521 0.40907 0.41198 0.41897 0.42548 0.43662 0.43771 0.44133 0.44350 0.45439 0.46296 0.47416 0.48069 0.48644 0.49651 0.50655 0.51008 0.51746 0.52113 0.53285 0.53829 0.54247 0.54788 0.55750 0.56210 0.56604 0.57029 0.57520 0.58129 0.58458 0.59087 0.59577 0.59771 0.61234 0.62166 0.62990 0.63153 0.64796 0.65019 0.65694 0.66097 0.66238 0.67084 0.67278 0.68074 0.68561 0.68666 0.69056 0.69690 0.70129 0.70533 0.71285 0.71889 0.72304 0.72719 0.73073 0.73139 0.73303 0.74137 0.75578 0.76173 0.76430 0.76802 0.77321 0.78643 0.78728 0.79444 0.80598 0.80961 0.81513 0.83382 0.84033 0.85469 0.86489 0.87146 0.87531 0.89081 0.90895 0.92435 0.92601 0.92849 0.93782 0.94889 0.95388 0.96301 0.97413 0.98826 1.00005 1.00820 1.01543 1.01877 1.02757 1.03153 1.03396 1.04116 1.05257 1.05480 1.07168 1.07322 1.08218 1.08751 1.10359 1.10872 1.12297 1.13043 1.13296 1.14571 1.16675 1.17213 1.18102 1.19452 1.20277 1.21322 1.23575 1.24638 1.25717 1.27940 1.29031 1.29659 1.30932 1.31950 1.34501 1.35838 1.37321 1.38119 1.39644 1.40309 1.42950 1.43817 1.46410 1.46930 1.47707 1.48097 1.48793 1.49255 1.49698 1.51092 1.51659 1.52742 1.53448 1.55086 1.56258 1.57045 1.57986 1.58112 1.58277 1.59193 1.59665 1.60431 1.60616 1.61087 1.61757 1.61899 1.62225 1.63290 1.64587 1.64837 1.65511 1.65983 1.66444 1.67575 1.68285 1.68959 1.69542 1.70314 1.71500 1.72661 1.74450 1.75818 1.76553 1.77101 1.77518 1.77961 1.79833 1.80162 1.80944 1.81934 1.82527 1.84314 1.85541 1.86448 1.86623 1.87663 1.89406 1.89746 1.90434 1.91564 1.92578 1.93493 1.94717 1.95745 1.97103 1.98113 1.98297 1.99205 2.00007 2.01811 2.03958 2.05570 2.05733 2.06302 2.06747 2.08506 2.08788 2.11037 2.12537 2.13841 2.15167 2.16714 2.18520 2.19531 2.19741 2.20790 2.22169 2.22761 2.23533 2.27466 2.29034 2.30654 2.31747 2.32466 2.32681 2.35457 2.37947 2.38469 2.41053 2.41905 2.42283 2.45655 2.46281 2.47211 2.47445 2.48283 2.49456 2.50479 2.51285 2.51775 2.54090 2.54555 2.55422 2.56367 2.57097 2.57318 2.57861 2.58662 2.59060 2.59764 2.60302 2.61347 2.61991 2.63647 2.64890 2.65562 2.66160 2.67436 2.69800 2.70193 2.71391 2.72364 2.72958 2.74317 2.74702 2.75325 2.76141 2.78278 2.78866 2.79463 2.80406 2.81839 2.84573 2.84715 2.85989 2.87549 2.88069 2.88641 2.89868 2.90652 2.92204 2.92785 2.93655 2.94620 2.96608 2.96857 2.97720 2.98982 3.00711 3.02838 3.05883 3.07332 3.09547 3.11771 3.12644 3.13789 3.15856 3.19157 3.21359 3.22562 3.23073 3.25963 3.30053 3.31089 3.36307 3.38324 3.39817 3.45172 3.47587 3.58170 3.61145 3.61539 3.67205 3.70929 3.75618 3.76066 3.78843 3.81074 3.81594 3.81836 3.82438 3.83033 3.83486 3.85367 3.85906 3.90541 4.00099 4.02316 4.08514 4.12187 4.16863 4.19974 4.25604 4.34837 4.35204 4.42624 4.84005 4.86008 5.06760 5.08034 5.09031 5.12534 5.15567 5.20431 5.31590 5.51236 5.69907 7.35413 8.02666 14.02672 14.05856 14.17675 17.41922 17.45665 17.55643 23.57940 23.82624 23.87836 23.93134 23.93799 23.95621 23.98700 23.99332 23.99953 24.00724 24.06843 24.11576 24.20020 35.57086 49.92960 49.95562 49.98327 163.47166 189.20657 1-A. -1.4406 7.4570 -0.0321 7.5949 -121.9804 -132.7653 -129.4963 -1.3831 8.2720 4.2971 6.1003 -4.6846 -1.4157 -1.3831 8.2720 4.2971 -161.3989 26.6449 -6.9757 -4.9772 65.0557 9.5360 8.1339 13.9512 -5.5891 -11.3958 -7524.5226 -1698.9929 -837.7154 305.8220 162.5698 2.9231 -0.3708 21.5721 26.0813 -1616.6036 -1517.0096 -434.9330 20.5727 31.5818 -26.2327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; 0.000000 7.005106 0.000000 5.968006 1.634490 0.000000 8.153294 1.603066 2.385068 0.000000 7.580682 1.491291 2.636130 2.629388 0.000000 6.666643 1.636970 2.653685 2.632161 2.597917 0.000000 6.490992 2.778473 3.262533 3.252629 4.008988 1.479209 0.000000 5.499926 3.857246 4.035286 4.654427 4.902477 2.458602 1.528240 0.000000 7.898839 3.722248 4.519622 3.725085 4.848125 2.470912 1.528898 2.540122 0.000000 4.575515 2.660272 1.393737 3.682018 3.487979 3.064623 3.428323 3.646236 4.903719 0.000000 2.809457 4.543193 3.706480 5.896072 4.866146 4.476457 4.837579 4.288916 6.343926 2.423724 0.000000 4.092238 3.213118 2.428603 4.583638 3.533433 3.438863 4.061833 3.950785 5.555604 1.390487 1.398907 0.000000 9.490460 2.655515 3.805382 1.465778 3.199687 3.352250 3.989328 5.475072 3.939426 5.078514 7.170464 5.849116 0.000000 4.066357 3.742118 2.374058 4.422651 4.788746 3.894957 3.730513 3.730786 5.157523 1.387557 2.825844 2.421934 5.851781 0.000000 1.800472 5.244849 4.169296 6.380706 5.871091 5.063649 5.028841 4.321413 6.516594 2.776025 1.410498 2.411272 7.734497 2.429813 0.000000 2.754279 4.913433 3.645383 5.752454 5.828986 4.818568 4.542451 4.067705 5.981206 2.387808 2.434491 2.774673 7.156401 1.391031 1.399097 0.000000 3.173005 5.514858 4.935955 7.003819 5.496496 5.383232 5.909215 5.230923 7.346032 3.794030 1.506355 2.507828 8.164926 4.331695 2.556979 3.832219 0.000000 10.431223 3.534340 4.525329 2.444186 3.592842 4.600740 5.414184 6.862095 5.449203 5.890036 7.974544 6.590326 1.513197 6.757919 8.639279 8.098806 8.894258 0.000000 1.835931 7.247303 6.545933 8.445798 7.856274 6.501592 6.162067 4.864491 7.396277 5.223329 3.497454 4.691236 9.642876 4.816600 2.790160 3.653024 3.638550 10.752374 0.000000 6.343089 2.780227 2.805301 2.948996 4.210059 2.078154 1.093607 2.145348 2.146072 3.040652 4.815417 4.003642 3.924238 3.086463 4.818049 4.059027 6.077570 5.287935 6.260928 0.000000 6.733461 2.273067 3.366104 3.460500 2.695862 1.012051 2.137106 2.638422 2.938607 3.579163 4.481751 3.566979 3.983762 4.512170 5.239622 5.252135 5.126674 5.135301 6.406691 2.959270 0.000000 5.932262 4.290836 4.745783 5.215689 5.088875 2.730390 2.168466 1.095618 2.803421 4.378071 4.668179 4.400061 5.852473 4.653939 4.890708 4.894467 5.332957 7.226955 5.050686 3.060046 2.506238 0.000000 4.463981 3.809107 3.640625 4.819494 4.773637 2.708096 2.174482 1.092061 3.490351 2.918764 3.240451 3.072054 5.846456 2.969996 3.240311 3.120594 4.241214 7.119907 3.993816 2.481368 2.865910 1.775428 0.000000 5.672223 4.748352 4.775381 5.323903 5.905443 3.411226 2.166474 1.093398 2.779103 4.341204 4.961400 4.780129 6.123198 4.094297 4.702754 4.284239 5.955564 7.561274 4.917546 2.497355 3.683230 1.770266 1.773671 0.000000 8.637260 3.566522 4.500029 3.149822 4.672357 2.722021 2.171365 3.488223 1.092937 5.173746 6.902700 5.945970 3.086376 5.509762 7.138177 6.513369 7.951267 4.585041 8.293005 2.477359 3.322696 3.806174 4.323250 3.775918 0.000000 8.048495 4.639414 5.197751 4.523205 5.861288 3.422763 2.170474 2.784730 1.094189 5.455199 6.840082 6.191422 4.779918 5.443358 6.800880 6.153112 7.903233 6.288717 7.461508 2.500363 3.909494 3.147372 3.782261 2.575736 1.773714 0.000000 8.271611 4.162981 5.175144 4.373778 5.031415 2.740161 2.169656 2.807371 1.094973 5.501226 6.660654 5.925395 4.391094 5.895612 6.964642 6.620327 7.478031 5.848883 7.590265 3.060765 2.828887 2.626090 3.810397 3.146761 1.774109 1.773699 0.000000 4.961941 3.003805 2.662919 4.507778 2.862341 3.396905 4.365420 4.414109 5.754612 2.143059 2.153937 1.083757 5.619838 3.395607 3.398949 3.858214 2.701223 6.223519 5.454989 4.470713 3.335049 4.674366 3.682911 5.371682 6.059062 6.534050 5.992763 0.000000 9.509872 2.691918 4.149603 2.101800 3.010479 3.001774 3.783057 5.189217 3.596905 5.284044 7.132552 5.854203 1.093117 6.160320 7.799183 7.371714 7.991688 2.170115 9.489552 4.020837 3.403676 5.368762 5.648535 5.910625 2.838093 4.557030 3.786772 5.521683 0.000000 9.902955 3.419773 4.379839 2.039470 4.204764 3.838063 4.091592 5.618970 3.745128 5.600778 7.776513 6.514581 1.090500 6.160748 8.183058 7.465261 8.866223 2.168046 9.996903 3.924376 4.558068 6.060963 6.115080 6.094561 2.736027 4.400381 4.310272 6.422134 1.771177 0.000000 4.918086 3.942343 2.583186 4.218494 5.166656 4.170814 3.795254 4.045537 5.045344 2.144539 3.908757 3.398603 5.627492 1.083050 3.418109 2.164354 5.414397 6.540218 5.632587 2.904335 4.954043 5.074455 3.516701 4.235735 5.271473 5.211849 5.927717 4.280338 6.081576 5.773520 0.000000 2.858215 5.808102 4.513769 6.481988 6.823908 5.643702 5.141002 4.591436 6.470992 3.370930 3.413123 3.858346 7.878088 2.142388 2.150209 1.083680 4.704070 8.858050 3.756241 4.564914 6.129050 5.469173 3.744928 4.557016 7.026736 6.469608 7.169930 4.941892 8.147555 8.070514 2.489933 0.000000 3.157835 5.992650 5.576103 7.501500 6.031126 5.565139 5.958974 5.050873 7.311473 4.420267 2.160415 3.208809 8.595646 4.852362 2.915967 4.227721 1.093762 9.443772 3.066466 6.262046 5.189821 4.988988 4.120790 5.709604 8.032262 7.807532 7.332721 3.416785 8.319226 9.248381 5.917391 4.998674 0.000000 4.256403 5.244806 4.886173 6.793608 4.944535 5.248557 6.027372 5.536249 7.410641 3.976679 2.151210 2.588049 7.850234 4.809584 3.450175 4.584056 1.091469 8.461945 4.649931 6.279036 4.887211 5.538345 4.649618 6.394169 7.929463 8.094003 7.465495 2.320028 7.617559 8.648476 5.866524 5.547042 1.767154 0.000000 3.019140 6.396212 5.644959 7.834382 6.355146 6.389637 6.878599 6.188289 8.345206 4.460526 2.156490 3.264330 9.050055 4.839547 2.846948 4.167569 1.092961 9.705332 3.841392 6.951059 6.187660 6.348934 5.154705 6.837057 8.937366 8.862779 8.525971 3.510591 8.944802 9.755487 5.905801 4.914585 1.757192 1.772746 0.000000 10.206337 3.370566 4.391289 2.740285 2.997876 4.598762 5.652031 6.993446 5.886664 5.708533 7.612557 6.217388 2.160326 6.739286 8.420236 8.031189 8.399882 1.092344 10.582388 5.606590 4.992516 7.290163 7.133839 7.805555 5.153514 6.818098 6.193984 5.703754 2.513180 3.075691 6.677321 8.877574 8.994711 7.864140 9.182290 0.000000 11.424643 4.459741 5.569858 3.386956 4.429254 5.331218 6.097482 7.564662 5.892830 6.916699 8.957634 7.580988 2.141050 7.778558 9.642344 9.111812 9.831289 1.094541 11.657483 6.062583 5.781882 7.843318 7.927952 8.235232 4.949449 6.709682 6.182327 7.171478 2.508195 2.500106 7.541645 9.860426 10.332007 9.361891 10.674629 1.775124 0.000000 10.563269 3.969417 4.599001 2.683823 4.192965 5.178080 5.855945 7.310763 5.973315 5.992588 8.210288 6.834380 2.156536 6.727774 8.766736 8.105537 9.228655 1.093117 11.030461 5.528487 5.837327 7.808454 7.500515 7.937794 5.093589 6.708418 6.524179 6.572742 3.075634 2.510960 6.385001 8.794610 9.853671 8.860572 9.965984 1.778073 1.774341 0.000000 2.391374 8.338828 7.623045 9.530452 8.930318 7.566107 7.179715 5.829228 8.355285 6.288117 4.487394 5.738877 10.724047 5.818250 3.746654 4.581473 4.446562 11.843288 1.092123 7.282931 7.443126 5.957478 5.021126 5.781871 9.283991 8.353347 8.517673 6.481332 10.560298 11.059440 6.592947 4.523890 3.803350 5.461220 4.471133 11.672849 12.745266 12.117036 0.000000 2.451270 6.937077 6.430975 8.257439 7.386672 6.134686 5.973548 4.668619 7.193703 5.163767 3.257350 4.413542 9.377052 5.044733 3.009505 4.064594 3.081044 10.464951 1.090558 6.237819 5.883159 4.653033 3.822707 4.907469 8.098495 7.380697 7.254291 5.001798 9.119945 9.809435 5.951894 4.417081 2.274093 3.977946 3.449202 10.224809 11.335225 10.836247 1.778120 0.000000 2.438721 6.958237 6.298253 8.027130 7.739990 6.085872 5.524952 4.177627 6.665688 5.053537 3.798981 4.775994 9.192582 4.500971 2.956715 3.431617 4.265515 10.391064 1.090913 5.595780 6.080632 4.451409 3.424234 4.046458 7.592062 6.613996 6.908233 5.609669 9.055406 9.442286 5.177476 3.408424 3.748477 5.221818 4.635134 10.327362 11.267585 10.658768 1.780820 1.788310 0.000000 C13H22NO3PS 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.1664,-.4784;-2.1168,-.5754,.2783;-1.0526,-1.0612,-.8633;-3.3121,-.3051,-.7551;-2.3849,-1.5741,1.3528;-1.6102,.8601,.8802;-1.2377,2.0536,.0896;.1492,2.5374,.5112;-2.302,3.1419,.232;.3239,-.8853,-.7338;2.3873,-1.1213,.5156;1.0072,-1.3174,.3974;-4.6507,.0164,-.2517;.9878,-.2772,-1.7897;3.0627,-.4757,-.541;2.3604,-.0778,-1.6838;3.0968,-1.6012,1.7547;-5.543,-1.2039,-.3199;4.8654,1.3463,.5616;-1.1959,1.7389,-.9569;-1.3892,.8777,1.8676;.145,2.8362,1.5653;.8966,1.7525,.3766;.4465,3.4052,-.0837;-3.2766,2.7759,-.1009;-2.039,4.018,-.3684;-2.3904,3.4567,1.277;.4631,-1.8124,1.1933;-4.5753,.4062,.7667;-5.0098,.8157,-.9008;.4341,.0453,-2.6628;2.8915,.4084,-2.4936;3.5122,-.7658,2.3255;2.412,-2.1463,2.4068;3.9315,-2.2596,1.5006;-5.1727,-1.9964,.3344;-6.5535,-.932,.0008;-5.5964,-1.5854,-1.3428;5.91,1.6558,.6367;4.4799,1.1452,1.5617;4.2865,2.1411,.089; 0.6424327 0.1615863 0.1478481 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= 579 579 579 579 579 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= 566 RedAO= T EigKep= 1.65D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.46D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 -5.66795131e-01 2.93379282e+00 -1.26349734e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011663651 0.003613811 -0.000932668 -0.001615408 -0.002012922 -0.006282669 0.009315416 0.005503322 -0.000578970 -0.003803782 0.001669196 -0.003823699 0.000037913 0.000396850 0.009932659 0.000262986 0.000947213 0.005847023 0.000735285 -0.001131493 -0.007127143 -0.004551956 -0.001434093 -0.001173629 0.004369950 -0.001334433 -0.000782512 -0.009434002 -0.003314850 -0.001027757 0.000107447 -0.001452909 0.002692933 0.001988049 -0.000109015 0.004616034 0.012389632 -0.001538974 0.001185728 0.001350228 0.002559732 -0.003917284 0.001407700 0.000889393 -0.000209717 -0.001430749 0.001675416 -0.004777905 -0.000498988 -0.001838206 0.004316602 0.001515910 0.003031486 0.002198180 0.000558534 -0.007577518 -0.001189649 -0.000032657 0.001796532 0.000679085 -0.000424018 0.000207215 0.001717752 0.000396111 -0.001163448 0.001870054 -0.000973207 0.001536312 0.000790294 0.000717343 -0.000640033 -0.001922434 0.000997656 0.001528734 0.000704757 -0.000408732 -0.000611137 -0.002025199 -0.000739205 -0.001212290 0.001726400 0.001556128 0.000668387 -0.000733131 -0.002198016 -0.000885303 0.000402741 -0.000622675 0.000139884 -0.001785535 0.001601579 0.000338280 0.000313897 -0.000560210 0.000115033 -0.000827297 -0.000329418 -0.001868782 -0.001067110 0.001365125 0.000412202 0.001287190 -0.001551440 0.000603764 0.000094323 -0.001732163 -0.000424710 0.001097511 0.002652509 -0.000648286 0.000361585 -0.001172251 0.001120306 -0.001750530 -0.002017222 -0.000050824 -0.000129228 0.001050688 -0.000197592 0.001822394 0.001383562 0.000693750 -0.001593078 0.012389632 0.003011286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1529.02978451467 -1529.02978568292 -0.000001168245 -1529.02978566491 0.000000018008 -1529.02978570264 -0.000000037734 -1529.02978570298 -0.000000000337 -1529.02978570299 -0.000000000009 -1529.02978570297 0.000000000023 -1529.02978570304 -0.000000000073 -1529.02978570312 -0.000000000083 -1529.02978570 9 1.524456048809e+03 -7.289032962486e+03 2.390648068543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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) PT181676.200S 2024-09-21T03:03:34.000 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 P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.109081 0.619512 -0.195299 -0.135268 -0.341519 -0.508674 0.058112 -0.641218 -0.567574 0.087213 -0.061631 -0.066512 -0.123579 -0.316900 1.006270 -0.867900 -0.536034 -0.558799 -0.753494 0.187070 0.363497 0.154566 0.181577 0.157442 0.152947 0.155986 0.155788 0.182236 0.194562 0.188561 0.160889 0.175839 0.183908 0.160460 0.188048 0.161059 0.160248 0.164414 0.200693 0.188365 0.194219 -0.00000 -88.84290 -77.19264 -19.16740 -19.15438 -19.09327 -14.32205 -10.24832 -10.23059 -10.21455 -10.20464 -10.19784 -10.18797 -10.18515 -10.17945 -10.17909 -10.16260 -10.15848 -10.15662 -10.15551 -7.92888 -6.67328 -5.89295 -5.88933 -5.88237 -4.83601 -4.83532 -4.83354 -1.09807 -1.04845 -0.98336 -0.91327 -0.87459 -0.79890 -0.78030 -0.77328 -0.76235 -0.73838 -0.69623 -0.68778 -0.66886 -0.63665 -0.61472 -0.60415 -0.59855 -0.57487 -0.54468 -0.52370 -0.49791 -0.48341 -0.47788 -0.47067 -0.45143 -0.44962 -0.44118 -0.43607 -0.43089 -0.42557 -0.42106 -0.41935 -0.41368 -0.40582 -0.40089 -0.39301 -0.38676 -0.38262 -0.37880 -0.37361 -0.37172 -0.36023 -0.35223 -0.34704 -0.34353 -0.34160 -0.32905 -0.32084 -0.30904 -0.30526 -0.26814 -0.26039 -0.24811 -0.23085 -0.02954 -0.02279 0.00191 0.00986 0.01446 0.01655 0.02348 0.02438 0.03108 0.03573 0.03880 0.04475 0.04908 0.05198 0.05384 0.05770 0.06295 0.06511 0.06598 0.07407 0.07641 0.07730 0.08111 0.08263 0.08551 0.08844 0.08963 0.09657 0.09759 0.10181 0.10368 0.10868 0.11219 0.11338 0.11901 0.12359 0.12404 0.12515 0.12801 0.13239 0.13324 0.13854 0.14134 0.14570 0.14723 0.15198 0.15644 0.15856 0.16090 0.16312 0.16479 0.16996 0.17057 0.17439 0.17957 0.18287 0.18680 0.18935 0.19154 0.19523 0.19736 0.20307 0.20449 0.20621 0.21057 0.21357 0.21728 0.22177 0.22362 0.22415 0.22779 0.23435 0.23518 0.23937 0.24043 0.24521 0.24711 0.24962 0.25244 0.25465 0.25957 0.26394 0.26515 0.26993 0.27865 0.27900 0.28087 0.28544 0.28636 0.29120 0.29374 0.29631 0.29954 0.30559 0.30814 0.31196 0.31762 0.32228 0.32825 0.32959 0.33209 0.33525 0.34388 0.34496 0.34903 0.35054 0.35645 0.36408 0.36997 0.37847 0.38151 0.38819 0.39033 0.39524 0.40276 0.40972 0.41774 0.41906 0.42959 0.43731 0.43887 0.44439 0.45018 0.46079 0.46234 0.48148 0.48497 0.49352 0.50678 0.51072 0.51390 0.52324 0.52855 0.53383 0.54221 0.55132 0.55377 0.56425 0.56780 0.57360 0.57591 0.58020 0.58610 0.58773 0.59998 0.60771 0.61303 0.61740 0.62946 0.63302 0.63921 0.64778 0.65082 0.65814 0.66122 0.66932 0.67193 0.67413 0.68236 0.68385 0.69230 0.69605 0.69822 0.70893 0.71513 0.71999 0.72118 0.72629 0.72892 0.73725 0.74182 0.74645 0.75501 0.75800 0.76714 0.77214 0.77700 0.78310 0.79530 0.80037 0.80377 0.80791 0.81651 0.83571 0.84564 0.85404 0.86231 0.87102 0.87842 0.89185 0.90195 0.91439 0.91696 0.93046 0.93635 0.94363 0.95345 0.96702 0.97110 0.98068 0.99359 0.99518 1.00724 1.01103 1.01975 1.02477 1.03486 1.04314 1.05177 1.05661 1.06703 1.07200 1.08310 1.09472 1.11190 1.11388 1.12104 1.13263 1.13759 1.14217 1.15981 1.16809 1.19275 1.19732 1.20809 1.21627 1.23191 1.24274 1.24936 1.26159 1.28277 1.30490 1.31294 1.32322 1.35756 1.36294 1.37393 1.38287 1.39634 1.41133 1.43912 1.44484 1.45921 1.46368 1.47154 1.47589 1.48045 1.48574 1.48935 1.50451 1.51209 1.52460 1.52852 1.54682 1.56054 1.56159 1.57086 1.57348 1.57493 1.58134 1.59452 1.59959 1.60629 1.60847 1.61207 1.61719 1.62940 1.63190 1.63950 1.64833 1.65093 1.65775 1.67131 1.67606 1.68201 1.69024 1.69827 1.70089 1.70833 1.72486 1.74320 1.75705 1.76233 1.76538 1.77497 1.78375 1.78913 1.80140 1.80366 1.81416 1.81964 1.83525 1.84055 1.86217 1.86967 1.88275 1.89417 1.89629 1.90492 1.91946 1.92345 1.92757 1.94601 1.95683 1.96589 1.97255 1.98401 1.98742 1.99053 2.01673 2.03201 2.03527 2.04983 2.06396 2.06787 2.07031 2.08446 2.10594 2.11887 2.13715 2.14382 2.16802 2.17337 2.18071 2.19283 2.20636 2.21612 2.22511 2.23271 2.26680 2.28685 2.29535 2.30784 2.31823 2.32565 2.35580 2.36911 2.37285 2.40051 2.41173 2.42205 2.45629 2.46129 2.46783 2.47209 2.48512 2.49141 2.50049 2.51053 2.51415 2.53411 2.53786 2.55514 2.55890 2.56902 2.57780 2.58030 2.58439 2.58901 2.60121 2.60241 2.61149 2.62682 2.63179 2.64121 2.65501 2.65797 2.66525 2.68927 2.69387 2.70855 2.71583 2.73182 2.74088 2.74250 2.76637 2.78140 2.78473 2.78562 2.79690 2.79959 2.81906 2.83485 2.85575 2.86106 2.86776 2.87604 2.88902 2.89330 2.90174 2.91317 2.92521 2.93090 2.94122 2.95744 2.97447 2.98208 2.98834 2.99919 3.01160 3.04323 3.06598 3.08075 3.09548 3.12374 3.13141 3.16412 3.17329 3.19537 3.20265 3.22702 3.24464 3.28859 3.30205 3.33785 3.36824 3.39646 3.43444 3.45419 3.56556 3.58737 3.60010 3.65898 3.69315 3.74953 3.75064 3.78219 3.80506 3.80933 3.81479 3.81846 3.82115 3.82952 3.85108 3.85662 3.89962 3.98889 4.00227 4.07464 4.10881 4.16255 4.17656 4.23756 4.32114 4.33875 4.42397 4.81705 4.84586 5.06453 5.07459 5.10907 5.13390 5.15070 5.18519 5.30271 5.47240 5.65740 7.33218 8.00467 14.01639 14.05251 14.16537 17.41286 17.45437 17.54940 23.57466 23.81207 23.86330 23.91759 23.92636 23.93403 23.97739 23.98042 23.99013 24.00177 24.04602 24.09360 24.17699 35.56285 49.92658 49.95917 49.97004 163.44303 189.18230 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 P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.039263 0.586074 -0.226162 -0.172896 -0.310433 -0.487328 0.145457 -0.761066 -0.491963 -0.114358 -0.134659 -0.058013 -0.122714 -0.222678 1.036174 -0.856630 -0.476229 -0.568574 -0.760549 0.184348 0.354449 0.156423 0.182404 0.162434 0.159713 0.154910 0.159246 0.181849 0.200106 0.191522 0.165949 0.178277 0.173552 0.160074 0.190050 0.162722 0.162045 0.164762 0.203716 0.191725 0.195533 -0.00000 -9.36600607e-02 2.82682727e+00 3.83237243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2381 7.1851 0.9741 7.2547 -124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598 4.3272 -3.5023 -0.8249 -5.2527 10.5487 2.2598 -160.6419 23.2905 -0.7752 8.0490 61.1247 24.5244 5.7282 16.0785 -2.6341 -14.6332 -7367.0480 -1694.6363 -805.7029 182.5023 237.5510 -6.9496 -3.9223 24.8410 8.2462 -1592.3344 -1486.7493 -430.4830 34.9916 39.1043 -23.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0297857 5.152E-9 3.152E-6 3.6101117,1.1423072,-4.7524189,3.0092421,-7.1796457,-3.0447993 C01 [X(C13H22N1O3P1S1)] 0.8589793 -2.2975892 -1.459395 -0.000000461 0.000005194 0.000000674 0.000006388 -0.000003081 0.000003295 0.000000370 -0.000000235 0.000001091 -0.000001509 -0.000000190 0.000003251 -0.000001188 -0.000003896 -0.000000037 -0.000012323 0.000005959 0.000003657 0.000005080 -0.000000674 -0.000001968 0.000004665 0.000004818 -0.000002367 -0.000001846 0.000005507 -0.000002552 -0.000000051 -0.000001927 0.000005093 -0.000004363 -0.000003097 -0.000001000 0.000005070 -0.000000921 0.000000620 -0.000000793 0.000002983 0.000005312 -0.000000163 0.000001306 0.000002038 -0.000001431 -0.000001591 0.000002426 0.000000251 0.000002390 0.000000113 0.000000373 -0.000001924 -0.000003006 -0.000002330 -0.000004016 0.000003131 0.000002789 -0.000005612 -0.000003967 -0.000001280 0.000003237 -0.000000999 0.000003456 -0.000003518 -0.000004041 0.000000088 -0.000000352 -0.000004653 -0.000001468 0.000001723 -0.000002250 -0.000000379 0.000003079 -0.000004098 0.000000851 0.000002826 -0.000001841 0.000000757 0.000004480 -0.000003743 0.000001057 0.000001361 -0.000003889 -0.000001217 -0.000004018 0.000001706 -0.000000400 -0.000001418 0.000000545 0.000000385 0.000001566 0.000002471 -0.000000589 0.000002954 0.000002575 0.000000568 0.000003411 0.000000961 0.000000448 -0.000005662 -0.000002489 -0.000000112 -0.000006388 0.000000480 -0.000000196 -0.000005844 0.000000643 -0.000000099 -0.000002130 0.000005826 0.000000116 -0.000000678 0.000004858 -0.000000665 0.000000557 0.000006350 0.000000733 0.000000104 -0.000004836 -0.000000249 0.000000224 -0.000004569 -0.000000333 0.000003491 -0.000004811 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; Gaussian 16 GINC-HAMILTON12 ALCAMI Optimization Fenamiphos CONF603 octanol EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; Optimization Fenamiphos CONF603 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.8005 1.8359 1.6345 1.6031 1.4913 1.637 1.3937 1.4658 1.4792 1.0121 1.5282 1.5289 1.0936 1.0956 1.0921 1.0934 1.0929 1.0942 1.095 1.3905 1.3876 1.3989 1.4105 1.5064 1.0838 1.5132 1.0931 1.0905 1.391 1.083 1.3991 1.0837 1.0938 1.0915 1.093 1.0923 1.0945 1.0931 1.0921 1.0906 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.217 94.8951 114.9146 108.4193 116.3196 108.655 112.2099 122.7239 119.7707 126.0824 116.2006 116.9064 109.6607 110.4431 106.7921 112.3789 108.6882 108.6997 110.3831 111.0749 110.3573 108.4967 107.939 108.5009 110.7271 110.5814 110.4698 108.3834 108.3619 108.2345 121.4477 117.2064 121.34 118.2487 119.3101 122.4412 120.6634 119.5132 119.8233 110.2554 109.5845 104.8949 111.7286 111.7224 108.4111 118.4896 119.9547 121.5472 121.606 118.2792 120.1065 121.1173 119.4107 119.4645 111.3932 110.7925 111.1259 107.9344 106.9454 108.4927 110.9873 109.3271 110.6373 108.5274 108.8967 108.4009 106.7439 111.2105 110.253 109.1054 109.324 110.1241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -80.9128 100.1356 -177.7766 63.3163 -59.1343 150.4102 -87.5544 38.8858 172.3785 51.443 -76.2986 50.9072 -118.4088 -51.0604 139.6236 178.9006 9.5846 52.3997 -128.4779 -101.3908 21.9857 138.1862 -127.3537 108.2682 -9.7584 41.8955 -82.4826 159.4909 -62.1589 58.2314 178.6099 61.0857 -178.5239 -58.1455 -178.5636 -58.1733 62.2051 -58.6794 -178.8306 61.3718 178.5153 58.3641 -61.4335 58.1713 -61.9799 178.2225 -179.4041 0.7001 1.5098 -178.386 179.4528 0.4919 -1.4238 179.6153 -0.0142 179.8813 179.9748 -0.1297 179.5554 -1.5119 -0.4332 178.4995 -115.3188 4.8473 125.5407 64.6697 -175.1641 -54.4708 63.7816 -176.5354 -57.2248 -58.338 61.345 -179.3444 -179.9897 -60.3066 59.0039 -0.1367 -179.137 178.8069 -0.1934 -179.421 -0.4212 1.6112 -179.3891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00065 0.00142 0.00153 0.00252 0.00291 0.00335 0.00340 0.00404 0.00463 0.00901 0.01072 0.01378 0.01534 0.01770 0.01893 0.02147 0.02250 0.02393 0.02748 0.02830 0.03146 0.03997 0.04320 0.04405 0.04442 0.04460 0.04490 0.04576 0.04603 0.05114 0.05514 0.05589 0.05706 0.06161 0.07750 0.07939 0.08561 0.09615 0.09992 0.10403 0.10789 0.11782 0.11925 0.12087 0.12113 0.12266 0.12387 0.12419 0.12431 0.12532 0.12629 0.12904 0.12943 0.13311 0.13732 0.14000 0.14154 0.14493 0.14671 0.14743 0.15081 0.15406 0.16206 0.16514 0.17926 0.18183 0.18665 0.18902 0.18993 0.19345 0.20773 0.22095 0.22473 0.23624 0.24097 0.25132 0.26939 0.28107 0.28471 0.28662 0.30936 0.31387 0.31427 0.31814 0.32296 0.32936 0.33098 0.33146 0.33245 0.33333 0.33461 0.33535 0.33598 0.33761 0.33907 0.33936 0.34078 0.34156 0.34240 0.34401 0.34572 0.34674 0.34885 0.35806 0.35875 0.36084 0.37261 0.38170 0.40752 0.42475 0.44878 0.45932 0.46273 0.46864 0.50687 0.58138 Angle between quadratic step and forces= 75.18 degrees. 1 2 0.00062133 0.00000045 0.00000022 0.00000010 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 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.40240 3.46941 3.08874 3.02936 2.81813 3.09343 2.63378 2.76992 2.79530 1.91250 2.88795 2.88920 2.06662 2.07042 2.06370 2.06622 2.06535 2.06772 2.06920 2.62764 2.62210 2.64355 2.66545 2.84660 2.04800 2.85953 2.06569 2.06075 2.62867 2.04667 2.64391 2.04786 2.06691 2.06258 2.06540 2.06423 2.06838 2.06569 2.06381 2.06086 2.06153 1.74912 1.65623 2.00564 1.89227 2.03016 1.89639 1.95843 2.14194 2.09039 2.20055 2.02808 2.04040 1.91394 1.92760 1.86387 1.96138 1.89697 1.89717 1.92655 1.93862 1.92610 1.89362 1.88389 1.89370 1.93255 1.93001 1.92806 1.89165 1.89127 1.88905 2.11966 2.04564 2.11778 2.06383 2.08235 2.13700 2.10597 2.08590 2.09131 1.92432 1.91261 1.83076 1.95003 1.94992 1.89213 2.06803 2.09361 2.12140 2.12243 2.06436 2.09625 2.11390 2.08411 2.08505 1.94418 1.93369 1.93951 1.88381 1.86655 1.89355 1.93709 1.90812 1.93098 1.89416 1.90061 1.89195 1.86303 1.94099 1.92428 1.90425 1.90806 1.92203 -1.41220 1.74770 -3.10279 1.10508 -1.03209 2.62515 -1.52811 0.67869 3.00857 0.89785 -1.33166 0.88850 -2.06662 -0.89117 2.43689 3.12240 0.16728 0.91455 -2.24236 -1.76960 0.38372 2.41180 -2.22274 1.88964 -0.17032 0.73122 -1.43959 2.78364 -1.08488 1.01633 3.11733 1.06615 -3.11583 -1.01483 -3.11652 -1.01532 1.08568 -1.02415 -3.12118 1.07114 3.11568 1.01865 -1.07222 1.01528 -1.08175 3.11057 -3.13119 0.01222 0.02635 -3.11342 3.13204 0.00858 -0.02485 3.13488 -0.00025 3.13952 3.14115 -0.00226 3.13383 -0.02639 -0.00756 3.11540 -2.01269 0.08460 2.19110 1.12870 -3.05719 -0.95069 1.11320 -3.08112 -0.99876 -1.01819 1.07067 -3.13015 -3.14141 -1.05255 1.02981 -0.00239 -3.12653 3.12077 -0.00338 -3.13149 -0.00735 0.02812 -3.13093 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00000 -0.00006 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00010 -0.00023 -0.00007 0.00020 0.00001 -0.00001 -0.00004 0.00009 0.00018 0.00010 -0.00005 0.00007 -0.00004 0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00013 -0.00012 -0.00016 -0.00016 -0.00016 0.00039 0.00033 0.00023 0.00006 -0.00001 -0.00015 0.00039 -0.00198 0.00044 -0.00193 0.00035 -0.00202 0.00009 0.00004 0.00006 0.00007 0.00005 -0.00067 -0.00072 -0.00075 0.00172 0.00167 0.00165 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00003 0.00008 0.00006 0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00010 -0.00009 -0.00004 -0.00003 0.00011 0.00007 0.00006 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00005 0.00005 0.00008 0.00008 0.00018 0.00016 0.00018 0.00015 0.00013 0.00015 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 0.00003 -0.00003 0.00003 -0.00000 -0.00006 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00010 -0.00023 -0.00007 0.00020 0.00001 -0.00001 -0.00004 0.00009 0.00017 0.00009 -0.00005 0.00007 -0.00004 0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00013 -0.00012 -0.00016 -0.00016 -0.00016 0.00039 0.00033 0.00023 0.00006 -0.00001 -0.00015 0.00039 -0.00198 0.00044 -0.00193 0.00035 -0.00202 0.00009 0.00004 0.00006 0.00007 0.00005 -0.00067 -0.00072 -0.00075 0.00172 0.00167 0.00165 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00003 0.00008 0.00006 0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00010 -0.00009 -0.00004 -0.00003 0.00011 0.00007 0.00006 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00005 0.00005 0.00008 0.00008 0.00018 0.00016 0.00018 0.00015 0.00013 0.00015 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 3.40240 3.46944 3.08871 3.02939 2.81813 3.09336 2.63379 2.76991 2.79525 1.91249 2.88795 2.88919 2.06662 2.07042 2.06371 2.06623 2.06535 2.06772 2.06920 2.62763 2.62211 2.64356 2.66545 2.84660 2.04800 2.85952 2.06570 2.06075 2.62867 2.04667 2.64392 2.04786 2.06692 2.06258 2.06539 2.06423 2.06839 2.06570 2.06381 2.06085 2.06152 1.74910 1.65620 2.00574 1.89204 2.03009 1.89659 1.95844 2.14193 2.09035 2.20064 2.02826 2.04050 1.91389 1.92767 1.86383 1.96141 1.89695 1.89718 1.92657 1.93859 1.92612 1.89362 1.88389 1.89370 1.93256 1.93001 1.92806 1.89165 1.89127 1.88903 2.11967 2.04563 2.11778 2.06383 2.08235 2.13701 2.10597 2.08591 2.09130 1.92434 1.91261 1.83077 1.95004 1.94992 1.89211 2.06804 2.09361 2.12139 2.12242 2.06437 2.09625 2.11389 2.08410 2.08506 1.94417 1.93370 1.93954 1.88380 1.86654 1.89356 1.93711 1.90812 1.93098 1.89416 1.90060 1.89194 1.86304 1.94096 1.92426 1.90426 1.90807 1.92205 -1.41232 1.74757 -3.10295 1.10491 -1.03225 2.62554 -1.52778 0.67892 3.00863 0.89784 -1.33181 0.88889 -2.06860 -0.89074 2.43496 3.12276 0.16527 0.91463 -2.24233 -1.76955 0.38379 2.41186 -2.22341 1.88892 -0.17106 0.73294 -1.43792 2.78529 -1.08489 1.01630 3.11729 1.06621 -3.11579 -1.01480 -3.11645 -1.01526 1.08574 -1.02420 -3.12124 1.07110 3.11562 1.01858 -1.07226 1.01523 -1.08181 3.11052 -3.13129 0.01213 0.02631 -3.11346 3.13215 0.00865 -0.02479 3.13490 -0.00026 3.13950 3.14112 -0.00231 3.13389 -0.02634 -0.00748 3.11548 -2.01251 0.08476 2.19128 1.12885 -3.05706 -0.95054 1.11323 -3.08109 -0.99874 -1.01818 1.07069 -3.13014 -3.14137 -1.05250 1.02985 -0.00240 -3.12656 3.12079 -0.00337 -3.13153 -0.00738 0.02808 -3.13095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002612 0.000621 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.651796e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1844.9436496607 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 -0.0457860536 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.005106 0.000000 5.968006 1.634490 0.000000 8.153294 1.603066 2.385068 0.000000 7.580682 1.491291 2.636130 2.629388 0.000000 6.666643 1.636970 2.653685 2.632161 2.597917 0.000000 6.490992 2.778473 3.262533 3.252629 4.008988 1.479209 0.000000 5.499926 3.857246 4.035286 4.654427 4.902477 2.458602 1.528240 0.000000 7.898839 3.722248 4.519622 3.725085 4.848125 2.470912 1.528898 2.540122 0.000000 4.575515 2.660272 1.393737 3.682018 3.487979 3.064623 3.428323 3.646236 4.903719 0.000000 2.809457 4.543193 3.706480 5.896072 4.866146 4.476457 4.837579 4.288916 6.343926 2.423724 0.000000 4.092238 3.213118 2.428603 4.583638 3.533433 3.438863 4.061833 3.950785 5.555604 1.390487 1.398907 0.000000 9.490460 2.655515 3.805382 1.465778 3.199687 3.352250 3.989328 5.475072 3.939426 5.078514 7.170464 5.849116 0.000000 4.066357 3.742118 2.374058 4.422651 4.788746 3.894957 3.730513 3.730786 5.157523 1.387557 2.825844 2.421934 5.851781 0.000000 1.800472 5.244849 4.169296 6.380706 5.871091 5.063649 5.028841 4.321413 6.516594 2.776025 1.410498 2.411272 7.734497 2.429813 0.000000 2.754279 4.913433 3.645383 5.752454 5.828986 4.818568 4.542451 4.067705 5.981206 2.387808 2.434491 2.774673 7.156401 1.391031 1.399097 0.000000 3.173005 5.514858 4.935955 7.003819 5.496496 5.383232 5.909215 5.230923 7.346032 3.794030 1.506355 2.507828 8.164926 4.331695 2.556979 3.832219 0.000000 10.431223 3.534340 4.525329 2.444186 3.592842 4.600740 5.414184 6.862095 5.449203 5.890036 7.974544 6.590326 1.513197 6.757919 8.639279 8.098806 8.894258 0.000000 1.835931 7.247303 6.545933 8.445798 7.856274 6.501592 6.162067 4.864491 7.396277 5.223329 3.497454 4.691236 9.642876 4.816600 2.790160 3.653024 3.638550 10.752374 0.000000 6.343089 2.780227 2.805301 2.948996 4.210059 2.078154 1.093607 2.145348 2.146072 3.040652 4.815417 4.003642 3.924238 3.086463 4.818049 4.059027 6.077570 5.287935 6.260928 0.000000 6.733461 2.273067 3.366104 3.460500 2.695862 1.012051 2.137106 2.638422 2.938607 3.579163 4.481751 3.566979 3.983762 4.512170 5.239622 5.252135 5.126674 5.135301 6.406691 2.959270 0.000000 5.932262 4.290836 4.745783 5.215689 5.088875 2.730390 2.168466 1.095618 2.803421 4.378071 4.668179 4.400061 5.852473 4.653939 4.890708 4.894467 5.332957 7.226955 5.050686 3.060046 2.506238 0.000000 4.463981 3.809107 3.640625 4.819494 4.773637 2.708096 2.174482 1.092061 3.490351 2.918764 3.240451 3.072054 5.846456 2.969996 3.240311 3.120594 4.241214 7.119907 3.993816 2.481368 2.865910 1.775428 0.000000 5.672223 4.748352 4.775381 5.323903 5.905443 3.411226 2.166474 1.093398 2.779103 4.341204 4.961400 4.780129 6.123198 4.094297 4.702754 4.284239 5.955564 7.561274 4.917546 2.497355 3.683230 1.770266 1.773671 0.000000 8.637260 3.566522 4.500029 3.149822 4.672357 2.722021 2.171365 3.488223 1.092937 5.173746 6.902700 5.945970 3.086376 5.509762 7.138177 6.513369 7.951267 4.585041 8.293005 2.477359 3.322696 3.806174 4.323250 3.775918 0.000000 8.048495 4.639414 5.197751 4.523205 5.861288 3.422763 2.170474 2.784730 1.094189 5.455199 6.840082 6.191422 4.779918 5.443358 6.800880 6.153112 7.903233 6.288717 7.461508 2.500363 3.909494 3.147372 3.782261 2.575736 1.773714 0.000000 8.271611 4.162981 5.175144 4.373778 5.031415 2.740161 2.169656 2.807371 1.094973 5.501226 6.660654 5.925395 4.391094 5.895612 6.964642 6.620327 7.478031 5.848883 7.590265 3.060765 2.828887 2.626090 3.810397 3.146761 1.774109 1.773699 0.000000 4.961941 3.003805 2.662919 4.507778 2.862341 3.396905 4.365420 4.414109 5.754612 2.143059 2.153937 1.083757 5.619838 3.395607 3.398949 3.858214 2.701223 6.223519 5.454989 4.470713 3.335049 4.674366 3.682911 5.371682 6.059062 6.534050 5.992763 0.000000 9.509872 2.691918 4.149603 2.101800 3.010479 3.001774 3.783057 5.189217 3.596905 5.284044 7.132552 5.854203 1.093117 6.160320 7.799183 7.371714 7.991688 2.170115 9.489552 4.020837 3.403676 5.368762 5.648535 5.910625 2.838093 4.557030 3.786772 5.521683 0.000000 9.902955 3.419773 4.379839 2.039470 4.204764 3.838063 4.091592 5.618970 3.745128 5.600778 7.776513 6.514581 1.090500 6.160748 8.183058 7.465261 8.866223 2.168046 9.996903 3.924376 4.558068 6.060963 6.115080 6.094561 2.736027 4.400381 4.310272 6.422134 1.771177 0.000000 4.918086 3.942343 2.583186 4.218494 5.166656 4.170814 3.795254 4.045537 5.045344 2.144539 3.908757 3.398603 5.627492 1.083050 3.418109 2.164354 5.414397 6.540218 5.632587 2.904335 4.954043 5.074455 3.516701 4.235735 5.271473 5.211849 5.927717 4.280338 6.081576 5.773520 0.000000 2.858215 5.808102 4.513769 6.481988 6.823908 5.643702 5.141002 4.591436 6.470992 3.370930 3.413123 3.858346 7.878088 2.142388 2.150209 1.083680 4.704070 8.858050 3.756241 4.564914 6.129050 5.469173 3.744928 4.557016 7.026736 6.469608 7.169930 4.941892 8.147555 8.070514 2.489933 0.000000 3.157835 5.992650 5.576103 7.501500 6.031126 5.565139 5.958974 5.050873 7.311473 4.420267 2.160415 3.208809 8.595646 4.852362 2.915967 4.227721 1.093762 9.443772 3.066466 6.262046 5.189821 4.988988 4.120790 5.709604 8.032262 7.807532 7.332721 3.416785 8.319226 9.248381 5.917391 4.998674 0.000000 4.256403 5.244806 4.886173 6.793608 4.944535 5.248557 6.027372 5.536249 7.410641 3.976679 2.151210 2.588049 7.850234 4.809584 3.450175 4.584056 1.091469 8.461945 4.649931 6.279036 4.887211 5.538345 4.649618 6.394169 7.929463 8.094003 7.465495 2.320028 7.617559 8.648476 5.866524 5.547042 1.767154 0.000000 3.019140 6.396212 5.644959 7.834382 6.355146 6.389637 6.878599 6.188289 8.345206 4.460526 2.156490 3.264330 9.050055 4.839547 2.846948 4.167569 1.092961 9.705332 3.841392 6.951059 6.187660 6.348934 5.154705 6.837057 8.937366 8.862779 8.525971 3.510591 8.944802 9.755487 5.905801 4.914585 1.757192 1.772746 0.000000 10.206337 3.370566 4.391289 2.740285 2.997876 4.598762 5.652031 6.993446 5.886664 5.708533 7.612557 6.217388 2.160326 6.739286 8.420236 8.031189 8.399882 1.092344 10.582388 5.606590 4.992516 7.290163 7.133839 7.805555 5.153514 6.818098 6.193984 5.703754 2.513180 3.075691 6.677321 8.877574 8.994711 7.864140 9.182290 0.000000 11.424643 4.459741 5.569858 3.386956 4.429254 5.331218 6.097482 7.564662 5.892830 6.916699 8.957634 7.580988 2.141050 7.778558 9.642344 9.111812 9.831289 1.094541 11.657483 6.062583 5.781882 7.843318 7.927952 8.235232 4.949449 6.709682 6.182327 7.171478 2.508195 2.500106 7.541645 9.860426 10.332007 9.361891 10.674629 1.775124 0.000000 10.563269 3.969417 4.599001 2.683823 4.192965 5.178080 5.855945 7.310763 5.973315 5.992588 8.210288 6.834380 2.156536 6.727774 8.766736 8.105537 9.228655 1.093117 11.030461 5.528487 5.837327 7.808454 7.500515 7.937794 5.093589 6.708418 6.524179 6.572742 3.075634 2.510960 6.385001 8.794610 9.853671 8.860572 9.965984 1.778073 1.774341 0.000000 2.391374 8.338828 7.623045 9.530452 8.930318 7.566107 7.179715 5.829228 8.355285 6.288117 4.487394 5.738877 10.724047 5.818250 3.746654 4.581473 4.446562 11.843288 1.092123 7.282931 7.443126 5.957478 5.021126 5.781871 9.283991 8.353347 8.517673 6.481332 10.560298 11.059440 6.592947 4.523890 3.803350 5.461220 4.471133 11.672849 12.745266 12.117036 0.000000 2.451270 6.937077 6.430975 8.257439 7.386672 6.134686 5.973548 4.668619 7.193703 5.163767 3.257350 4.413542 9.377052 5.044733 3.009505 4.064594 3.081044 10.464951 1.090558 6.237819 5.883159 4.653033 3.822707 4.907469 8.098495 7.380697 7.254291 5.001798 9.119945 9.809435 5.951894 4.417081 2.274093 3.977946 3.449202 10.224809 11.335225 10.836247 1.778120 0.000000 2.438721 6.958237 6.298253 8.027130 7.739990 6.085872 5.524952 4.177627 6.665688 5.053537 3.798981 4.775994 9.192582 4.500971 2.956715 3.431617 4.265515 10.391064 1.090913 5.595780 6.080632 4.451409 3.424234 4.046458 7.592062 6.613996 6.908233 5.609669 9.055406 9.442286 5.177476 3.408424 3.748477 5.221818 4.635134 10.327362 11.267585 10.658768 1.780820 1.788310 0.000000 C13H22NO3PS 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.1664,-.4784;-2.1168,-.5754,.2783;-1.0526,-1.0612,-.8633;-3.3121,-.3051,-.7551;-2.3849,-1.5741,1.3528;-1.6102,.8601,.8802;-1.2377,2.0536,.0896;.1492,2.5374,.5112;-2.302,3.1419,.232;.3239,-.8853,-.7338;2.3873,-1.1213,.5156;1.0072,-1.3174,.3974;-4.6507,.0164,-.2517;.9878,-.2772,-1.7897;3.0627,-.4757,-.541;2.3604,-.0778,-1.6838;3.0968,-1.6012,1.7547;-5.543,-1.2039,-.3199;4.8654,1.3463,.5616;-1.1959,1.7389,-.9569;-1.3892,.8777,1.8676;.145,2.8362,1.5653;.8966,1.7525,.3766;.4465,3.4052,-.0837;-3.2766,2.7759,-.1009;-2.039,4.018,-.3684;-2.3904,3.4567,1.277;.4631,-1.8124,1.1933;-4.5753,.4062,.7667;-5.0098,.8157,-.9008;.4341,.0453,-2.6628;2.8915,.4084,-2.4936;3.5122,-.7658,2.3255;2.412,-2.1463,2.4068;3.9315,-2.2596,1.5006;-5.1727,-1.9964,.3344;-6.5535,-.932,.0008;-5.5964,-1.5854,-1.3428;5.91,1.6558,.6367;4.4799,1.1452,1.5617;4.2865,2.1411,.089; 0.6424327 0.1615863 0.1478481 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= 566 RedAO= T EigKep= 1.65D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.46D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02978570317 -1529.02978570 1 1.524456048796e+03 -7.289032962770e+03 2.390648068840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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. 12702 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= 800000000 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= 3.92D-14 1.00D-09 XBig12= 2.22D+02 6.24D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 3.03D+01 1.11D+00. 123 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 2.03D-01 3.87D-02. 123 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 6.73D-04 2.65D-03. 123 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 1.73D-06 1.24D-04. 101 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 2.45D-09 3.67D-06. 29 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 3.15D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 4.57D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 748 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.337 18.393 250.410 10.263 -18.700 264.367 344.661 18.738 268.573 10.623 -23.984 304.520 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60683.700S 2024-09-21T07:17:34.000 -88.84290 -77.19264 -19.16740 -19.15438 -19.09327 -14.32205 -10.24832 -10.23059 -10.21455 -10.20464 -10.19784 -10.18797 -10.18515 -10.17945 -10.17909 -10.16260 -10.15848 -10.15662 -10.15551 -7.92888 -6.67328 -5.89295 -5.88933 -5.88237 -4.83601 -4.83532 -4.83354 -1.09807 -1.04845 -0.98336 -0.91327 -0.87459 -0.79890 -0.78030 -0.77328 -0.76235 -0.73838 -0.69623 -0.68778 -0.66886 -0.63665 -0.61472 -0.60415 -0.59855 -0.57487 -0.54468 -0.52370 -0.49791 -0.48341 -0.47788 -0.47067 -0.45143 -0.44962 -0.44118 -0.43607 -0.43089 -0.42557 -0.42106 -0.41935 -0.41368 -0.40582 -0.40089 -0.39301 -0.38676 -0.38262 -0.37880 -0.37361 -0.37172 -0.36023 -0.35223 -0.34704 -0.34353 -0.34160 -0.32905 -0.32084 -0.30904 -0.30526 -0.26814 -0.26039 -0.24811 -0.23085 -0.02954 -0.02279 0.00191 0.00986 0.01446 0.01655 0.02348 0.02438 0.03108 0.03573 0.03880 0.04475 0.04908 0.05198 0.05384 0.05770 0.06295 0.06511 0.06598 0.07407 0.07641 0.07730 0.08111 0.08263 0.08551 0.08844 0.08963 0.09657 0.09759 0.10181 0.10368 0.10868 0.11219 0.11338 0.11901 0.12359 0.12404 0.12515 0.12801 0.13239 0.13324 0.13854 0.14134 0.14570 0.14723 0.15198 0.15644 0.15856 0.16090 0.16312 0.16479 0.16996 0.17057 0.17439 0.17957 0.18287 0.18680 0.18935 0.19154 0.19523 0.19736 0.20307 0.20449 0.20621 0.21057 0.21357 0.21728 0.22177 0.22362 0.22415 0.22779 0.23435 0.23518 0.23937 0.24043 0.24521 0.24711 0.24962 0.25244 0.25465 0.25957 0.26394 0.26515 0.26993 0.27865 0.27900 0.28087 0.28544 0.28636 0.29120 0.29374 0.29631 0.29954 0.30559 0.30814 0.31196 0.31762 0.32228 0.32825 0.32959 0.33209 0.33525 0.34388 0.34496 0.34903 0.35054 0.35645 0.36408 0.36997 0.37847 0.38151 0.38819 0.39033 0.39524 0.40276 0.40972 0.41774 0.41906 0.42959 0.43731 0.43887 0.44439 0.45018 0.46079 0.46234 0.48148 0.48497 0.49352 0.50678 0.51072 0.51390 0.52324 0.52855 0.53383 0.54221 0.55132 0.55377 0.56425 0.56780 0.57360 0.57591 0.58020 0.58610 0.58773 0.59998 0.60771 0.61303 0.61740 0.62946 0.63302 0.63921 0.64778 0.65082 0.65814 0.66122 0.66932 0.67193 0.67413 0.68236 0.68385 0.69230 0.69605 0.69822 0.70893 0.71513 0.71999 0.72118 0.72629 0.72892 0.73725 0.74182 0.74645 0.75501 0.75800 0.76714 0.77214 0.77700 0.78310 0.79530 0.80037 0.80377 0.80791 0.81651 0.83571 0.84564 0.85404 0.86231 0.87102 0.87842 0.89185 0.90195 0.91439 0.91696 0.93046 0.93635 0.94363 0.95345 0.96702 0.97110 0.98068 0.99359 0.99518 1.00724 1.01103 1.01975 1.02477 1.03486 1.04314 1.05177 1.05661 1.06703 1.07200 1.08310 1.09472 1.11190 1.11388 1.12104 1.13263 1.13759 1.14217 1.15981 1.16809 1.19275 1.19732 1.20809 1.21627 1.23191 1.24274 1.24936 1.26159 1.28277 1.30490 1.31294 1.32322 1.35756 1.36294 1.37393 1.38287 1.39634 1.41133 1.43912 1.44484 1.45921 1.46368 1.47154 1.47589 1.48045 1.48574 1.48935 1.50451 1.51209 1.52460 1.52852 1.54682 1.56054 1.56159 1.57086 1.57348 1.57493 1.58134 1.59452 1.59959 1.60629 1.60847 1.61207 1.61719 1.62940 1.63190 1.63950 1.64833 1.65093 1.65775 1.67131 1.67606 1.68201 1.69024 1.69827 1.70089 1.70833 1.72486 1.74320 1.75705 1.76233 1.76538 1.77497 1.78375 1.78913 1.80140 1.80366 1.81416 1.81964 1.83525 1.84055 1.86217 1.86967 1.88275 1.89417 1.89629 1.90492 1.91946 1.92345 1.92757 1.94601 1.95683 1.96589 1.97255 1.98401 1.98742 1.99053 2.01673 2.03201 2.03527 2.04983 2.06396 2.06787 2.07031 2.08446 2.10594 2.11887 2.13715 2.14382 2.16802 2.17337 2.18071 2.19283 2.20636 2.21612 2.22511 2.23271 2.26680 2.28685 2.29535 2.30784 2.31823 2.32565 2.35580 2.36911 2.37285 2.40051 2.41173 2.42205 2.45629 2.46129 2.46783 2.47209 2.48512 2.49141 2.50049 2.51053 2.51415 2.53411 2.53786 2.55514 2.55890 2.56902 2.57780 2.58030 2.58439 2.58901 2.60121 2.60241 2.61149 2.62682 2.63179 2.64121 2.65501 2.65797 2.66525 2.68927 2.69387 2.70855 2.71583 2.73182 2.74088 2.74250 2.76637 2.78140 2.78473 2.78562 2.79690 2.79959 2.81906 2.83485 2.85575 2.86106 2.86776 2.87604 2.88902 2.89330 2.90174 2.91317 2.92521 2.93090 2.94122 2.95744 2.97447 2.98208 2.98834 2.99919 3.01160 3.04323 3.06598 3.08075 3.09548 3.12374 3.13141 3.16412 3.17329 3.19537 3.20265 3.22702 3.24464 3.28859 3.30205 3.33785 3.36824 3.39646 3.43444 3.45419 3.56556 3.58737 3.60010 3.65898 3.69315 3.74953 3.75064 3.78219 3.80506 3.80933 3.81479 3.81846 3.82115 3.82952 3.85108 3.85662 3.89962 3.98889 4.00227 4.07465 4.10881 4.16255 4.17656 4.23756 4.32114 4.33875 4.42397 4.81705 4.84586 5.06453 5.07459 5.10907 5.13390 5.15070 5.18519 5.30271 5.47240 5.65740 7.33218 8.00467 14.01639 14.05251 14.16537 17.41286 17.45437 17.54940 23.57466 23.81207 23.86330 23.91759 23.92636 23.93403 23.97739 23.98042 23.99013 24.00177 24.04602 24.09360 24.17699 35.56285 49.92658 49.95917 49.97004 163.44303 189.18230 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 P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.039263 0.586074 -0.226162 -0.172896 -0.310433 -0.487328 0.145457 -0.761066 -0.491963 -0.114358 -0.134659 -0.058013 -0.122714 -0.222678 1.036174 -0.856630 -0.476229 -0.568574 -0.760549 0.184348 0.354449 0.156423 0.182404 0.162434 0.159713 0.154910 0.159246 0.181849 0.200106 0.191522 0.165949 0.178277 0.173552 0.160074 0.190050 0.162722 0.162045 0.164762 0.203716 0.191725 0.195533 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N C C C C C C C C C C C C C -0.039263 0.586074 -0.226162 -0.172896 -0.310433 -0.132879 0.329805 -0.259805 -0.018093 -0.114358 -0.134659 0.123835 0.268914 -0.056729 1.036174 -0.678353 0.047447 -0.079044 -0.169575 0.00000 -9.36599357e-02 2.82682734e+00 3.83237196e-01 3.40336571e+02 1.83926246e+01 2.50409805e+02 1.02633736e+01 -1.86997021e+01 2.64366576e+02 -12.9164 -8.5656 -0.0013 -0.0009 0.0002 6.1782 12.9082 22.9923 34.0616 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 12.0621 22.8202 34.0455 40.0513 47.1484 61.5328 66.1151 79.1423 98.7652 113.1573 128.8925 147.4877 155.0017 166.4741 190.7336 224.1970 230.9237 237.7412 244.4828 268.2578 271.7848 278.3731 306.6030 338.1067 365.4753 392.8836 407.0663 425.1235 440.7361 448.4477 463.7440 482.9951 519.2303 520.9409 558.9158 595.0783 637.2584 682.2888 711.7786 731.7966 740.3255 820.6471 831.7532 837.4679 845.0594 897.1768 905.9626 937.0344 943.6285 957.4010 973.2789 973.7718 976.4652 996.2200 1021.3364 1033.2841 1051.1677 1060.6840 1065.5470 1110.3568 1143.7999 1144.9488 1155.5453 1176.2479 1184.5199 1187.2160 1205.7675 1248.6175 1299.1769 1308.3062 1321.9188 1332.3307 1356.2077 1362.7712 1394.5875 1402.1760 1415.2838 1416.8141 1417.4676 1422.2464 1445.2585 1454.3653 1466.7879 1469.4369 1474.9237 1475.5650 1476.5725 1479.6599 1483.2400 1489.5669 1495.0643 1504.1633 1509.9575 1605.9113 1625.5296 3017.9281 3022.1705 3029.9595 3033.2496 3039.5648 3052.5584 3053.8807 3082.2247 3086.3128 3091.6616 3096.5963 3097.2582 3098.7283 3107.9214 3110.8207 3121.4599 3127.2874 3129.8378 3182.4813 3184.6936 3200.3396 3588.2870 4.5067 3.5631 3.2390 3.4353 3.1413 2.8963 2.1935 2.9636 3.4888 1.5630 3.6038 1.6652 1.5302 3.0454 3.1909 3.2311 1.7365 1.4309 2.6021 1.4021 1.3517 2.4225 2.8615 2.5779 4.2213 3.9899 4.8330 3.6887 4.3829 2.9648 2.9504 3.6508 5.8123 6.2963 5.4481 3.9804 5.4996 6.1922 6.1787 3.6475 3.9581 1.3872 2.1653 1.7640 3.0189 1.5834 2.5324 3.5589 1.2841 1.3509 1.2496 1.3635 2.6667 1.3011 2.1135 2.2834 2.7169 1.5284 6.0648 1.9979 1.4504 2.0233 2.1814 2.2027 1.7323 1.8019 4.2530 3.8579 1.4735 7.9007 1.0987 1.3204 1.1558 1.3247 1.2123 1.2816 1.2745 1.2375 1.2961 2.4968 1.2217 1.0530 1.0510 1.0388 1.0954 1.0510 1.0462 1.3072 1.0511 1.0802 1.0548 1.9368 1.0832 6.9098 6.0127 1.0363 1.0385 1.0354 1.0369 1.0290 1.0835 1.0636 1.1012 1.0998 1.0996 1.1008 1.1020 1.1040 1.1023 1.1026 1.1070 1.1062 1.1072 1.0898 1.0919 1.0956 1.0764 0.0004 0.0011 0.0022 0.0032 0.0041 0.0065 0.0056 0.0109 0.0201 0.0118 0.0353 0.0213 0.0217 0.0497 0.0684 0.0957 0.0546 0.0476 0.0916 0.0594 0.0588 0.1106 0.1585 0.1736 0.3322 0.3629 0.4718 0.3928 0.5016 0.3513 0.3738 0.5018 0.9232 1.0067 1.0027 0.8305 1.3159 1.6984 1.8443 1.1509 1.2782 0.5504 0.8826 0.7289 1.2702 0.7509 1.2246 1.8411 0.6737 0.7296 0.6974 0.7617 1.4981 0.7608 1.2990 1.4364 1.7687 1.0131 4.0570 1.4513 1.1180 1.5628 1.7161 1.7956 1.4321 1.4964 3.6431 3.5438 1.4653 7.9677 1.1312 1.3810 1.2525 1.4494 1.3891 1.4847 1.5041 1.4635 1.5343 2.9756 1.5035 1.3123 1.3322 1.3216 1.4040 1.3482 1.3440 1.6862 1.3624 1.4121 1.3891 2.5818 1.4551 10.4992 9.3608 5.5612 5.5886 5.6007 5.6208 5.6015 5.9487 5.8444 6.1635 6.1724 6.1927 6.2191 6.2287 6.2457 6.2731 6.2867 6.3549 6.3742 6.3903 6.5035 6.5246 6.6116 8.1655 1.4664 0.0983 0.6994 2.9016 1.9242 0.1531 1.9319 1.5841 2.0321 1.5845 14.9798 4.9651 4.9635 31.3366 2.0732 1.9215 1.8094 1.5800 31.2718 0.7507 3.1206 21.6919 10.2584 73.1213 0.4289 21.8380 0.2345 24.5284 5.4545 10.6438 9.4178 11.6917 84.4978 81.1678 6.4802 65.0649 15.8890 8.1588 35.8442 12.9695 58.3374 61.8648 69.9041 64.9175 302.8762 12.1283 164.6157 568.9272 4.6915 3.3194 10.8680 10.5268 171.8038 31.9361 236.5704 51.2039 163.4000 7.5894 9.6493 19.4766 7.3128 28.1194 60.3313 200.9318 89.3259 120.7782 235.9770 186.2418 24.3537 10.9287 16.5468 34.4711 6.1811 32.2535 1.6699 15.2242 1.1558 5.2296 29.6013 16.5047 143.3768 14.7655 18.9755 10.7730 9.1815 0.1991 3.2360 19.1138 3.1207 10.9240 9.1051 138.8710 12.0607 48.9361 92.7567 23.9372 31.0332 19.1397 20.0738 38.1251 1.0114 34.6211 2.5704 17.7200 90.5371 38.5315 37.6325 5.2440 31.0006 27.0690 50.7468 10.3505 12.0352 4.4717 1.0281 3.2785 85.5724 -0.04 0.10 -0.02 -0.01 -0.05 0.01 -0.01 -0.12 0.04 0.03 0.02 -0.02 -0.10 -0.04 0.00 0.04 -0.08 0.03 0.10 -0.09 0.04 0.12 -0.15 0.05 0.15 -0.04 0.04 -0.01 -0.08 0.02 0.00 0.03 0.02 0.01 -0.02 0.03 0.04 0.12 -0.06 -0.04 -0.10 -0.01 -0.03 0.02 -0.01 -0.05 -0.05 -0.02 0.03 0.11 0.03 -0.05 0.19 -0.10 -0.11 0.13 -0.06 0.10 -0.08 0.04 0.06 -0.10 0.02 0.12 -0.16 0.06 0.09 -0.18 0.05 0.16 -0.15 0.06 0.13 -0.00 0.03 0.19 -0.05 0.05 0.15 -0.05 0.04 0.03 -0.01 0.05 0.03 0.10 -0.05 0.12 0.15 -0.06 -0.06 -0.15 -0.01 -0.07 -0.06 -0.04 -0.02 0.15 0.01 0.05 0.10 0.05 0.06 0.15 0.06 -0.13 0.15 -0.10 -0.04 0.26 -0.13 -0.05 0.20 -0.11 -0.12 0.19 -0.09 -0.08 0.13 -0.05 -0.16 0.09 -0.07 0.03 -0.09 -0.02 -0.01 0.01 -0.00 0.01 0.05 -0.01 -0.00 0.02 -0.01 -0.01 -0.03 -0.03 -0.04 -0.00 0.05 -0.05 0.02 0.08 -0.03 -0.01 0.05 -0.03 0.03 0.16 0.01 0.04 0.00 -0.01 0.08 0.04 -0.02 0.11 0.05 -0.02 -0.05 -0.01 0.03 -0.06 -0.03 0.02 -0.03 -0.00 0.04 -0.09 -0.04 -0.04 0.17 0.09 0.01 -0.06 -0.16 0.09 0.00 -0.16 -0.09 0.07 0.07 -0.02 -0.04 0.04 0.02 -0.06 0.07 -0.04 -0.01 -0.01 -0.04 0.01 0.08 -0.04 0.06 0.18 -0.03 0.05 0.19 0.01 -0.01 0.18 -0.03 0.18 0.08 -0.06 -0.16 0.03 -0.02 0.01 0.06 0.05 -0.11 -0.06 0.06 -0.17 -0.07 0.02 0.21 -0.00 -0.07 0.29 0.16 -0.08 0.09 0.16 0.01 -0.12 -0.23 -0.01 -0.12 -0.16 0.04 0.04 -0.20 0.10 -0.04 -0.18 0.07 0.11 -0.15 0.13 -0.02 -0.25 -0.00 -0.01 0.06 0.00 -0.01 -0.07 -0.00 0.04 -0.09 -0.01 0.01 -0.04 0.03 -0.05 -0.10 -0.01 -0.03 -0.02 0.01 -0.01 0.02 0.03 -0.06 0.02 0.04 0.01 0.06 -0.00 0.01 -0.06 -0.04 0.03 0.01 -0.04 0.04 -0.03 0.00 0.04 -0.02 0.04 -0.03 -0.06 -0.00 -0.01 0.01 0.04 -0.04 -0.03 -0.09 0.08 0.05 0.05 -0.01 0.30 -0.04 0.04 -0.01 -0.00 0.02 0.00 0.01 -0.07 -0.03 0.05 -0.10 0.03 0.01 -0.07 -0.01 0.05 -0.05 0.05 0.03 0.05 0.05 0.06 0.03 0.10 0.06 -0.03 0.08 -0.06 0.07 -0.03 0.06 0.25 -0.10 -0.07 -0.11 -0.16 0.07 -0.05 -0.09 0.07 -0.07 -0.03 -0.10 0.10 0.03 -0.11 0.11 0.05 -0.08 0.06 0.11 0.12 0.14 0.43 0.06 0.02 0.31 -0.01 -0.22 0.38 -0.05 0.04 0.02 -0.09 0.09 -0.01 -0.02 0.02 -0.07 0.04 -0.03 -0.03 -0.00 -0.05 -0.01 0.03 -0.03 0.02 0.02 -0.05 -0.04 -0.02 -0.06 -0.02 -0.04 -0.04 0.01 -0.09 -0.02 0.02 -0.14 0.07 0.08 -0.17 -0.10 -0.04 0.03 0.01 0.03 0.04 0.02 0.02 0.04 0.02 0.03 0.05 0.13 -0.08 0.02 0.02 0.03 0.03 0.01 0.01 0.02 0.02 0.02 0.05 0.02 0.01 -0.06 0.20 0.07 0.11 -0.03 -0.04 -0.01 -0.03 0.02 -0.09 -0.03 0.02 -0.21 0.07 0.08 -0.08 0.12 0.11 -0.17 0.09 0.09 -0.13 -0.17 -0.10 -0.20 -0.08 -0.03 -0.25 -0.10 -0.05 0.05 0.01 0.03 0.08 0.25 -0.13 0.12 0.08 -0.18 0.01 0.01 0.03 0.01 0.02 0.01 0.09 0.02 -0.01 0.05 0.05 0.03 0.03 -0.00 0.00 -0.13 0.25 0.17 -0.03 0.33 0.04 -0.10 0.08 0.12 0.12 -0.06 -0.07 0.12 -0.01 -0.04 0.13 -0.01 -0.04 -0.00 -0.01 -0.06 -0.05 0.02 0.00 -0.01 -0.01 0.06 0.01 0.03 -0.06 -0.13 0.04 0.00 -0.04 0.01 0.02 0.07 -0.01 0.04 0.03 -0.04 0.17 0.08 0.02 -0.09 -0.01 0.02 0.05 0.01 0.01 0.01 0.01 0.01 0.04 -0.04 -0.04 -0.15 -0.04 0.05 0.05 -0.01 0.03 -0.00 -0.04 0.05 0.02 0.05 -0.00 -0.02 0.08 -0.14 0.04 0.08 -0.03 -0.04 0.17 -0.02 0.05 -0.13 0.02 0.04 -0.07 -0.02 0.17 0.03 -0.06 0.26 0.12 -0.05 0.20 0.10 0.03 -0.19 0.16 0.00 -0.08 -0.02 0.04 -0.11 0.03 0.00 0.04 -0.11 0.15 -0.21 -0.11 -0.19 -0.29 -0.06 0.06 0.07 -0.05 0.06 0.02 0.08 -0.01 -0.03 0.06 0.01 0.00 0.02 -0.02 -0.05 0.14 0.01 0.19 0.05 -0.19 -0.03 0.15 -0.33 0.11 0.09 -0.06 -0.07 0.11 -0.03 -0.03 0.08 -0.00 -0.01 0.00 0.03 -0.03 -0.01 0.01 0.00 0.01 -0.06 0.05 0.04 0.03 -0.06 -0.08 0.05 0.02 0.01 0.01 -0.01 -0.08 0.05 0.00 -0.02 0.02 -0.17 -0.05 0.05 0.22 0.01 -0.05 0.04 0.03 -0.03 0.00 0.03 -0.04 0.03 0.01 0.03 -0.14 -0.01 -0.04 0.03 0.01 -0.01 -0.00 -0.01 -0.03 0.01 0.06 -0.04 -0.01 0.07 -0.03 0.02 -0.01 -0.02 0.04 -0.23 0.10 -0.02 -0.02 0.03 -0.01 0.13 -0.02 -0.16 -0.04 0.02 -0.30 -0.10 0.04 -0.17 -0.10 0.09 0.32 -0.12 0.09 0.25 0.09 -0.03 0.26 0.05 -0.05 0.03 -0.03 0.18 -0.19 -0.01 -0.09 -0.27 -0.03 -0.05 0.03 -0.03 -0.02 0.00 0.01 -0.04 0.02 0.09 -0.10 -0.03 0.10 0.02 -0.04 0.09 0.09 0.15 0.05 -0.03 -0.06 0.12 -0.18 0.07 -0.02 0.01 0.01 0.03 -0.07 0.04 -0.05 -0.02 0.09 -0.00 0.02 -0.06 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.02 -0.03 0.01 0.01 -0.02 0.00 -0.03 -0.01 -0.01 -0.00 -0.02 -0.02 0.02 -0.05 -0.04 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 0.01 -0.01 0.06 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.02 0.10 0.03 -0.03 0.01 0.01 0.12 -0.13 0.16 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.04 -0.04 -0.04 -0.00 -0.07 -0.04 0.03 -0.07 -0.05 0.02 0.04 0.01 0.05 0.00 -0.01 0.06 0.02 -0.01 -0.00 0.07 0.02 0.00 -0.02 0.02 0.00 0.00 0.03 -0.01 -0.05 -0.04 -0.02 -0.02 -0.04 -0.39 0.15 0.23 0.06 -0.21 -0.15 0.23 0.42 0.05 -0.04 -0.01 -0.00 -0.03 0.03 0.02 -0.05 0.02 0.01 0.14 -0.18 0.11 0.21 -0.26 0.17 0.10 -0.05 0.33 -0.02 0.02 -0.02 0.02 0.03 0.00 -0.01 -0.02 -0.01 0.04 0.13 0.01 -0.04 0.03 -0.02 0.13 -0.02 0.02 0.04 0.02 0.03 -0.04 0.16 0.11 -0.09 -0.10 -0.03 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 -0.10 -0.05 -0.00 -0.05 -0.03 0.00 -0.11 -0.06 -0.03 0.04 0.02 0.10 -0.04 -0.01 -0.09 -0.03 0.05 0.13 0.02 0.04 0.08 -0.01 0.03 -0.11 0.12 0.12 0.05 0.24 0.11 -0.11 0.21 0.15 -0.03 -0.21 -0.08 -0.16 -0.07 -0.02 -0.19 -0.10 -0.04 -0.01 0.01 0.01 -0.00 -0.01 0.04 -0.04 0.01 0.05 0.01 -0.13 -0.07 0.01 -0.14 -0.07 -0.32 0.10 0.15 0.04 -0.20 -0.11 0.18 0.28 0.06 0.16 -0.04 -0.03 0.08 -0.13 -0.00 0.13 -0.02 -0.02 -0.11 0.04 0.03 -0.04 -0.09 0.05 -0.16 -0.05 0.10 -0.03 -0.03 0.01 0.00 -0.02 -0.02 -0.03 -0.08 -0.02 0.02 0.13 0.01 -0.08 -0.03 -0.04 0.15 -0.08 -0.01 0.04 -0.06 -0.04 0.04 0.03 -0.13 -0.02 -0.13 0.01 -0.04 -0.01 -0.01 -0.05 0.06 0.03 -0.04 -0.00 -0.00 0.01 0.02 0.07 -0.05 0.07 0.03 -0.06 0.09 0.05 -0.06 0.12 0.06 -0.05 0.05 0.03 0.08 -0.02 0.01 0.16 -0.01 -0.01 0.01 -0.07 -0.04 0.20 -0.08 -0.02 0.09 0.05 -0.13 0.08 0.07 -0.16 -0.05 0.03 -0.16 -0.01 -0.20 0.07 -0.11 -0.12 -0.02 0.02 -0.12 0.01 -0.03 -0.05 -0.03 0.02 -0.04 0.09 -0.05 0.04 0.12 -0.05 0.09 0.04 -0.06 0.17 0.09 0.20 0.02 -0.11 -0.11 0.28 0.15 -0.23 -0.18 0.03 0.14 -0.05 -0.05 0.07 -0.10 0.05 0.07 0.04 -0.01 0.20 -0.17 0.01 0.10 0.06 -0.02 0.29 0.07 -0.04 -0.01 0.03 -0.02 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.05 -0.00 0.00 0.06 0.02 -0.00 0.00 -0.00 0.00 -0.08 -0.05 0.00 0.01 -0.03 0.00 -0.06 -0.06 0.04 0.01 -0.04 0.00 -0.00 0.00 -0.03 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.11 0.05 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.13 -0.07 0.00 -0.10 -0.08 0.49 -0.07 -0.26 -0.06 0.40 0.18 -0.28 -0.38 -0.08 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.14 0.27 -0.15 -0.13 0.06 0.08 0.02 0.13 0.03 0.00 -0.00 -0.02 0.00 0.04 0.01 0.09 0.03 0.03 0.18 0.04 -0.04 -0.12 -0.08 -0.14 0.01 0.15 -0.08 -0.09 0.00 -0.04 -0.12 -0.11 -0.02 -0.01 -0.11 0.01 0.05 0.02 0.03 -0.01 -0.00 0.02 0.04 0.02 -0.00 0.07 0.03 0.03 0.01 0.01 0.03 -0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.04 -0.02 0.10 -0.00 -0.01 -0.05 0.01 -0.00 -0.14 -0.20 0.03 0.44 -0.16 0.02 0.00 0.06 -0.16 -0.10 -0.20 0.01 0.01 -0.25 -0.27 -0.06 -0.02 0.00 -0.01 -0.13 -0.27 0.05 0.16 -0.15 0.02 0.05 0.03 -0.05 0.06 0.03 -0.05 0.05 0.03 0.03 0.01 0.01 0.04 -0.05 -0.02 -0.03 -0.05 0.04 0.06 -0.12 -0.06 0.08 0.03 -0.04 0.15 0.02 -0.01 0.07 -0.10 -0.04 0.17 0.00 -0.02 -0.07 0.10 -0.06 0.02 -0.02 0.02 -0.14 -0.04 0.02 0.02 0.03 -0.01 -0.02 0.01 -0.05 0.01 -0.02 -0.00 -0.03 0.02 -0.04 -0.08 0.02 -0.05 -0.02 0.00 -0.04 -0.01 0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.02 0.00 0.01 -0.02 0.02 0.02 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.02 0.10 0.02 -0.05 0.01 0.02 -0.01 0.03 0.02 -0.03 0.02 0.03 -0.04 0.01 -0.02 -0.00 0.04 0.05 0.02 0.00 -0.00 0.04 -0.02 -0.07 0.00 -0.03 -0.02 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 0.02 0.05 -0.00 0.04 -0.02 0.02 0.04 0.03 -0.01 -0.00 0.01 0.01 0.00 0.03 0.09 -0.14 0.14 -0.04 0.06 0.22 0.03 -0.07 -0.00 0.02 -0.04 0.01 0.15 -0.07 -0.03 0.02 0.04 0.05 -0.04 -0.13 -0.03 0.07 -0.10 -0.12 0.03 -0.04 0.22 -0.16 0.14 -0.01 0.01 0.26 -0.40 0.48 -0.07 0.15 -0.31 -0.11 0.22 -0.03 -0.00 -0.01 0.03 -0.00 0.03 -0.01 0.02 -0.02 0.02 -0.02 0.04 0.10 -0.02 0.04 0.03 -0.00 0.02 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.02 0.01 -0.02 -0.04 0.01 0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.08 -0.01 0.01 -0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.06 -0.01 0.01 0.01 -0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.10 -0.02 0.01 0.01 0.03 -0.01 0.02 0.02 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 -0.02 -0.02 0.00 -0.00 -0.01 -0.05 0.02 -0.02 -0.08 0.12 -0.12 0.03 -0.05 -0.19 -0.00 0.01 -0.02 -0.00 0.00 0.01 0.06 -0.04 -0.04 -0.10 0.10 0.05 -0.15 -0.13 0.01 -0.06 0.09 0.11 -0.03 0.03 -0.20 0.15 -0.13 0.01 -0.03 0.25 -0.42 0.46 -0.09 0.16 -0.36 -0.15 0.23 -0.05 0.02 -0.01 0.04 -0.00 -0.02 -0.01 -0.12 -0.02 0.05 0.04 -0.00 0.12 0.01 0.01 -0.14 0.07 -0.01 -0.06 0.07 -0.00 -0.06 -0.01 0.09 -0.01 0.13 -0.02 -0.01 -0.12 -0.03 -0.03 -0.03 0.01 -0.01 -0.12 -0.03 0.05 0.03 0.02 -0.03 -0.06 -0.01 -0.05 0.03 0.03 -0.05 0.01 0.02 -0.02 0.01 0.02 0.08 0.01 -0.01 0.09 0.02 -0.01 -0.03 0.10 -0.01 0.63 -0.22 -0.17 -0.11 -0.07 0.11 -0.09 -0.04 0.09 0.01 0.01 0.16 -0.02 0.19 -0.06 0.07 0.12 -0.00 -0.02 0.12 -0.02 0.00 -0.17 -0.05 0.06 0.00 0.03 0.04 0.04 0.04 -0.04 -0.07 -0.00 -0.06 0.05 0.04 0.00 0.03 -0.03 -0.02 0.06 0.05 -0.04 -0.01 0.04 0.12 -0.01 -0.05 0.08 -0.04 0.02 0.08 0.04 -0.02 0.13 -0.13 0.05 0.00 0.07 -0.03 0.23 0.10 -0.04 0.02 0.08 0.06 -0.03 0.02 0.03 -0.04 0.06 -0.01 -0.05 0.02 0.05 -0.02 0.00 0.01 0.03 -0.01 0.03 0.01 -0.01 0.02 0.01 0.01 -0.00 -0.01 -0.03 -0.00 -0.02 -0.03 -0.04 -0.01 -0.02 -0.01 -0.02 -0.02 -0.03 -0.08 0.01 -0.03 0.03 -0.15 -0.08 0.01 0.04 0.03 0.03 -0.09 -0.03 -0.02 -0.13 -0.05 -0.06 -0.01 -0.01 0.23 0.13 -0.02 0.01 -0.03 0.02 -0.08 0.04 0.05 0.02 0.01 -0.00 0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.06 0.03 -0.04 -0.04 -0.04 0.00 0.01 -0.01 -0.02 -0.01 -0.03 -0.14 0.06 -0.04 -0.07 -0.04 -0.09 0.07 -0.23 -0.13 0.04 -0.14 -0.05 -0.07 -0.17 0.05 -0.00 -0.25 -0.14 0.02 -0.05 -0.12 -0.14 0.05 0.12 -0.11 0.01 -0.17 0.07 -0.12 0.02 0.29 -0.11 0.02 0.13 0.26 -0.03 0.43 0.24 -0.09 -0.06 -0.00 -0.03 0.02 -0.02 -0.03 0.01 -0.02 -0.01 0.03 -0.02 -0.03 0.07 -0.03 -0.03 0.02 -0.01 -0.04 0.02 0.01 -0.02 0.01 0.01 0.01 0.01 -0.00 0.01 -0.02 0.07 0.07 -0.05 0.10 0.10 -0.06 0.22 0.16 0.05 0.00 -0.01 -0.01 -0.05 0.01 -0.05 0.04 0.06 -0.03 -0.01 0.03 0.01 -0.18 -0.04 0.05 0.01 -0.00 -0.03 0.01 -0.06 0.02 0.03 -0.03 0.13 -0.05 -0.06 0.02 -0.13 0.05 0.05 0.07 -0.12 -0.05 0.11 0.12 0.01 0.00 0.00 0.00 0.01 0.02 0.02 -0.02 0.01 -0.08 0.28 0.18 0.08 -0.01 -0.01 0.05 0.02 0.01 -0.00 -0.18 -0.04 -0.01 -0.08 0.01 -0.04 -0.32 0.20 0.06 -0.44 -0.19 0.05 -0.04 -0.26 0.11 -0.03 -0.09 0.08 -0.01 0.12 -0.05 0.07 -0.02 -0.02 -0.06 0.03 -0.13 0.03 -0.09 0.05 0.04 -0.11 0.03 0.00 -0.02 -0.02 0.00 -0.03 -0.00 -0.02 -0.02 -0.06 0.04 0.04 0.04 -0.03 -0.05 0.03 -0.00 -0.03 0.02 0.02 -0.02 0.01 0.03 0.01 0.02 0.01 -0.01 0.00 -0.01 0.04 0.03 -0.01 0.02 0.02 -0.01 0.04 -0.11 -0.00 0.01 0.01 0.01 0.05 0.02 -0.02 0.01 0.01 0.00 0.03 0.06 0.02 0.02 -0.09 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.04 -0.03 0.36 -0.14 -0.10 0.06 -0.29 0.10 0.09 0.15 -0.28 -0.13 0.24 0.26 -0.02 -0.06 0.18 -0.09 -0.07 -0.17 0.16 0.15 -0.04 0.03 -0.01 0.04 -0.14 0.02 0.00 -0.10 -0.03 -0.02 0.00 0.03 0.06 -0.00 0.01 0.03 0.07 0.03 -0.01 0.09 0.02 0.05 0.06 0.02 0.01 -0.24 0.07 0.19 -0.16 0.04 -0.25 0.11 -0.16 0.04 -0.04 0.01 0.05 -0.06 -0.04 -0.02 -0.03 -0.02 -0.00 -0.00 0.02 -0.04 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.03 0.02 0.01 0.05 -0.03 -0.05 0.02 0.00 -0.01 0.02 0.01 -0.01 0.01 0.04 -0.02 0.00 -0.01 0.03 0.00 -0.01 0.03 0.01 -0.02 0.04 0.00 -0.02 0.04 -0.05 -0.00 0.01 0.00 -0.01 0.04 0.00 -0.02 0.03 -0.00 -0.02 0.04 0.02 -0.01 0.04 -0.04 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.07 -0.02 -0.03 -0.07 0.42 -0.13 -0.04 -0.08 0.34 0.15 -0.21 -0.31 0.07 0.10 -0.29 0.15 0.15 0.32 -0.23 -0.29 0.09 0.00 -0.01 0.04 -0.06 0.01 0.00 -0.05 -0.01 -0.00 0.00 -0.01 0.04 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.03 0.01 0.06 0.01 -0.02 0.03 -0.10 0.03 0.08 -0.07 0.01 -0.11 0.06 -0.07 0.02 -0.01 -0.03 0.05 -0.06 -0.03 -0.03 0.03 0.02 -0.01 0.04 -0.07 0.11 -0.01 -0.02 -0.00 -0.00 -0.12 0.02 -0.02 0.02 0.03 -0.05 0.06 0.06 -0.01 0.00 -0.03 -0.00 0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 0.08 -0.05 0.01 0.10 -0.02 -0.03 -0.00 0.03 -0.01 0.01 -0.05 0.02 0.05 -0.06 0.00 0.04 -0.06 0.06 0.02 -0.11 -0.03 -0.01 0.00 -0.02 0.00 0.01 0.01 0.04 -0.04 0.50 -0.18 -0.14 -0.06 0.06 -0.01 -0.03 -0.05 0.11 0.06 -0.07 -0.03 0.04 0.08 -0.23 0.10 0.13 0.27 -0.19 -0.26 0.08 0.03 0.11 -0.00 -0.04 -0.01 0.03 -0.03 -0.00 0.03 -0.00 -0.04 -0.08 -0.01 0.02 -0.08 -0.00 -0.01 -0.02 0.10 -0.10 -0.16 0.10 0.11 -0.18 -0.14 0.04 0.12 -0.07 0.03 -0.18 0.13 -0.09 0.02 -0.04 0.12 -0.10 0.08 0.04 0.06 -0.13 -0.09 -0.00 -0.02 -0.02 0.04 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.01 0.02 -0.03 -0.03 0.02 -0.01 0.02 0.02 0.02 0.03 0.00 0.08 0.01 0.03 0.03 0.02 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.01 -0.02 -0.01 -0.04 -0.02 -0.02 -0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.06 0.02 -0.04 -0.04 -0.01 0.01 0.00 -0.00 0.00 0.02 0.01 0.03 0.07 -0.05 0.01 -0.09 0.42 -0.08 -0.01 0.02 0.32 0.07 -0.11 -0.23 -0.05 -0.06 0.36 -0.12 -0.12 -0.28 0.30 0.32 -0.04 0.01 -0.00 0.02 -0.04 0.02 -0.05 -0.02 -0.04 -0.07 -0.03 -0.04 -0.00 -0.03 0.00 -0.02 0.04 0.03 -0.04 0.11 -0.02 -0.03 0.08 0.07 -0.09 0.06 -0.05 -0.10 0.02 -0.02 0.20 -0.22 0.06 -0.01 0.00 0.01 -0.04 0.04 0.02 0.02 -0.02 -0.02 0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.00 -0.02 0.03 0.02 0.06 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.01 -0.01 -0.04 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.07 0.02 -0.09 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.03 0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.18 -0.05 -0.03 0.06 -0.16 0.03 0.03 0.01 -0.15 -0.03 0.06 0.09 0.03 -0.02 -0.16 0.04 0.04 0.15 -0.15 -0.19 0.03 0.01 -0.02 0.01 -0.12 0.12 -0.12 -0.06 -0.05 -0.18 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.03 0.04 -0.03 0.05 0.02 0.01 0.04 0.03 -0.01 0.28 -0.12 -0.31 0.09 -0.13 0.48 -0.44 0.18 -0.05 0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 0.01 -0.08 -0.04 0.07 0.01 0.01 -0.00 -0.01 0.07 -0.00 0.00 0.01 -0.00 0.06 -0.07 -0.07 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 0.00 0.02 -0.03 -0.01 -0.03 0.04 -0.01 -0.00 -0.01 -0.00 -0.06 0.03 0.02 0.02 0.03 -0.04 -0.04 0.02 -0.06 0.03 -0.01 -0.05 0.00 -0.02 0.17 0.08 -0.08 0.05 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.51 0.21 0.11 0.07 -0.18 0.03 0.02 0.04 -0.20 -0.07 0.10 0.10 0.03 0.08 -0.20 0.11 0.08 0.10 -0.13 -0.09 -0.01 0.02 -0.07 0.04 0.04 -0.01 0.04 0.01 0.04 0.06 -0.09 -0.05 0.04 -0.07 0.00 -0.03 0.14 0.13 -0.14 0.31 0.01 0.01 0.22 0.18 -0.17 -0.02 0.04 0.07 -0.00 -0.00 -0.15 0.19 -0.04 0.00 0.04 -0.03 -0.10 0.10 0.06 0.05 0.00 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.05 -0.06 -0.01 0.04 -0.06 -0.02 0.03 -0.04 0.09 0.17 0.07 -0.00 -0.00 -0.04 -0.01 -0.04 -0.01 0.01 -0.18 0.05 -0.10 -0.14 0.04 0.00 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.03 -0.01 0.02 0.02 0.01 -0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.02 0.08 0.02 -0.01 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.06 -0.01 -0.03 -0.06 -0.05 0.01 -0.13 -0.34 0.24 0.24 -0.31 -0.03 -0.11 -0.35 0.31 -0.37 -0.18 -0.15 0.07 -0.00 0.02 -0.01 -0.00 0.03 0.02 -0.02 0.03 -0.04 0.04 0.06 0.01 -0.01 0.02 0.00 0.01 0.03 0.08 0.03 -0.03 0.14 -0.01 0.03 0.09 0.05 -0.06 -0.02 0.03 0.06 -0.02 -0.01 -0.10 0.12 -0.03 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.09 0.00 0.00 0.03 0.03 -0.00 0.04 0.12 -0.01 0.06 -0.09 -0.06 -0.11 0.05 -0.02 -0.03 0.03 0.09 0.04 -0.01 0.04 0.04 0.03 -0.02 -0.01 -0.06 0.00 0.03 0.03 0.00 -0.01 -0.04 0.01 -0.01 -0.04 0.00 0.07 -0.10 -0.02 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.01 -0.02 -0.01 0.05 0.02 0.00 -0.07 -0.00 0.02 0.01 -0.00 -0.00 0.04 -0.03 0.04 0.72 -0.27 -0.08 0.12 -0.00 -0.02 0.07 0.07 -0.11 -0.04 0.06 -0.02 0.03 -0.11 -0.07 -0.03 -0.02 0.04 -0.10 -0.11 0.01 -0.03 -0.06 -0.03 0.12 -0.13 -0.01 0.08 -0.06 0.03 0.00 0.03 0.00 0.04 -0.04 0.00 0.05 0.05 -0.05 0.09 0.02 0.05 0.06 0.04 -0.01 -0.22 -0.03 0.07 -0.03 0.19 0.00 -0.14 -0.05 0.04 0.04 -0.08 -0.05 0.04 0.03 0.01 0.05 0.04 0.02 -0.00 -0.06 -0.04 0.05 0.05 0.01 0.04 -0.03 0.00 0.02 0.06 0.02 -0.03 0.02 -0.04 -0.00 0.03 0.09 -0.02 0.02 0.08 0.02 -0.03 -0.02 -0.05 0.02 -0.03 0.07 -0.14 -0.10 0.01 0.11 0.07 0.05 -0.05 -0.05 -0.05 -0.05 -0.02 0.09 -0.15 -0.11 -0.02 0.21 0.11 0.02 0.17 0.08 -0.00 -0.03 0.03 -0.11 -0.02 0.01 -0.09 -0.07 -0.05 -0.04 -0.04 0.10 -0.28 0.11 0.15 0.15 -0.07 -0.01 -0.04 -0.07 -0.11 0.01 -0.04 -0.02 -0.00 -0.01 -0.14 0.01 -0.00 -0.04 -0.18 0.06 -0.06 0.04 -0.09 -0.08 -0.09 -0.02 -0.03 -0.05 -0.07 -0.05 0.13 -0.27 -0.18 0.03 0.25 0.13 0.02 -0.12 0.14 -0.02 -0.10 -0.05 -0.02 -0.02 -0.05 -0.16 -0.05 0.02 -0.06 0.08 0.06 -0.21 -0.04 0.02 -0.14 0.07 0.03 -0.14 -0.13 -0.08 -0.17 -0.14 -0.07 -0.02 0.01 0.04 0.04 0.08 -0.01 0.06 -0.14 0.15 0.05 0.07 -0.05 0.09 -0.05 -0.13 0.01 0.07 0.03 0.01 0.08 0.04 0.09 -0.08 -0.00 -0.10 -0.02 -0.02 0.01 0.03 0.07 0.03 -0.01 -0.06 0.04 0.04 0.03 0.00 -0.09 -0.02 -0.08 0.05 0.03 0.00 -0.05 -0.11 -0.06 -0.04 -0.09 -0.11 -0.03 0.01 -0.11 -0.02 0.02 0.03 0.03 0.02 0.01 0.06 0.05 -0.19 0.12 0.07 0.21 -0.10 0.01 -0.06 -0.20 -0.06 0.20 -0.12 -0.01 -0.03 -0.20 -0.04 -0.22 -0.01 -0.07 -0.20 0.02 -0.04 0.06 0.06 0.05 0.02 -0.12 -0.00 -0.04 -0.07 0.04 -0.16 0.06 0.08 -0.09 -0.06 -0.13 -0.14 -0.04 0.05 -0.24 0.04 -0.08 -0.12 -0.09 0.14 -0.26 -0.05 0.07 -0.06 0.18 0.02 -0.21 -0.07 0.05 0.06 -0.03 -0.04 0.07 0.07 0.04 0.06 0.05 0.02 0.17 -0.00 0.00 -0.07 0.04 -0.04 -0.11 0.01 -0.04 -0.02 -0.09 -0.12 0.09 0.04 -0.01 -0.13 0.02 0.13 0.07 -0.03 0.15 0.10 0.10 -0.05 0.01 -0.08 -0.01 -0.11 -0.11 0.04 -0.03 0.03 -0.05 -0.06 -0.01 0.05 0.06 -0.00 0.02 -0.09 -0.10 0.07 0.03 0.03 -0.03 -0.09 0.04 0.04 -0.05 0.02 -0.06 0.06 0.02 0.00 -0.01 0.01 0.01 0.08 -0.08 0.16 0.04 -0.18 0.09 0.32 0.14 -0.07 0.19 0.20 -0.22 -0.16 0.12 -0.16 0.08 -0.18 -0.09 0.00 -0.09 -0.03 -0.14 -0.03 -0.03 0.02 0.02 0.12 0.18 -0.09 0.04 0.04 0.07 0.12 -0.11 -0.11 0.08 -0.21 0.12 0.01 -0.05 0.01 -0.04 -0.05 0.01 -0.06 -0.05 0.02 -0.06 0.03 0.03 0.04 0.03 0.01 -0.08 0.14 -0.00 0.01 -0.05 0.14 0.09 -0.06 -0.04 -0.02 -0.08 -0.06 -0.02 -0.06 0.01 0.00 0.01 -0.03 -0.07 0.03 -0.10 -0.03 0.01 0.13 -0.08 0.09 0.13 0.10 -0.03 -0.10 0.12 -0.05 -0.13 0.14 -0.08 0.05 -0.04 0.09 0.02 -0.03 0.03 0.04 -0.02 0.01 -0.03 0.02 0.00 0.04 -0.00 -0.03 -0.03 -0.00 0.02 0.08 -0.01 -0.00 -0.07 -0.01 0.04 -0.04 -0.02 0.03 -0.01 0.02 -0.07 -0.02 0.01 0.02 0.01 0.00 -0.08 -0.19 0.16 -0.31 -0.12 0.18 0.03 0.09 -0.05 0.06 0.20 -0.14 -0.34 0.09 -0.11 0.06 0.23 -0.17 0.38 -0.07 -0.03 0.00 0.11 -0.06 -0.04 0.06 -0.02 0.00 -0.08 0.01 -0.09 -0.01 0.06 0.03 0.11 -0.00 0.08 -0.06 -0.00 0.03 0.01 -0.00 0.05 -0.01 0.04 0.04 0.00 0.01 -0.16 -0.02 0.06 -0.05 0.08 -0.01 -0.10 -0.05 0.03 0.04 -0.07 -0.04 0.04 0.04 0.02 0.06 0.05 0.02 0.11 0.02 -0.01 0.07 -0.00 0.03 -0.09 0.05 -0.13 0.11 0.06 -0.01 -0.06 0.01 0.01 0.21 -0.06 0.01 -0.10 0.03 0.01 -0.09 -0.10 0.02 -0.05 0.13 -0.04 -0.09 -0.05 0.01 -0.08 -0.03 -0.02 -0.12 0.03 0.06 0.08 -0.11 -0.04 -0.05 -0.02 0.07 0.00 -0.07 -0.00 -0.05 -0.00 0.06 0.02 0.04 -0.07 -0.08 -0.02 0.02 0.01 0.02 0.02 -0.15 0.03 0.00 0.09 0.02 0.04 -0.10 -0.14 0.03 -0.21 -0.21 0.04 0.08 -0.13 0.06 -0.07 0.28 -0.13 0.16 0.05 -0.07 -0.09 0.21 -0.07 -0.09 0.12 0.13 0.05 -0.11 -0.04 0.06 -0.11 -0.03 -0.04 0.03 0.08 -0.10 0.07 0.07 0.03 0.08 -0.13 0.12 0.01 0.02 0.03 0.09 -0.14 -0.25 -0.07 0.05 -0.00 0.25 0.06 -0.25 -0.06 0.04 -0.01 0.07 0.06 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.02 -0.11 -0.06 -0.06 -0.09 0.07 -0.05 -0.00 -0.01 0.02 0.00 0.03 0.00 0.12 0.15 0.13 -0.02 -0.02 -0.12 0.07 -0.05 -0.01 0.03 -0.07 -0.03 -0.02 0.04 -0.04 0.04 -0.02 -0.04 0.06 0.01 0.03 0.08 -0.02 0.00 -0.08 0.04 0.05 -0.05 0.03 0.07 0.01 0.00 0.05 0.01 -0.01 0.01 0.01 0.00 -0.00 0.14 0.14 -0.05 -0.08 0.05 0.41 0.01 -0.02 -0.04 -0.15 -0.16 0.17 -0.09 -0.12 -0.02 -0.10 -0.18 -0.13 -0.00 -0.16 -0.36 0.24 -0.12 -0.09 0.05 -0.05 -0.06 0.11 -0.00 0.02 0.03 -0.06 0.10 0.14 -0.04 0.11 -0.07 0.06 0.09 0.03 -0.05 0.17 -0.03 0.08 0.08 0.06 -0.09 0.18 0.03 -0.06 0.01 -0.15 -0.01 0.13 0.05 -0.03 0.02 -0.03 -0.00 0.01 0.01 0.01 0.03 0.03 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.02 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.03 0.05 0.03 -0.06 0.20 0.09 0.00 -0.15 -0.07 0.02 -0.02 -0.00 -0.03 0.11 0.08 -0.02 0.13 0.07 0.03 -0.19 -0.07 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.02 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.07 -0.49 -0.23 0.03 -0.03 0.00 0.00 -0.01 0.02 -0.02 0.15 0.09 0.09 -0.53 -0.24 0.09 -0.15 0.11 0.02 -0.11 -0.08 -0.07 0.00 -0.24 -0.04 -0.01 0.01 0.00 0.04 -0.00 -0.02 -0.01 0.01 -0.04 0.06 0.05 -0.05 -0.06 -0.03 -0.05 -0.05 -0.02 -0.03 -0.02 0.02 -0.01 0.01 -0.06 0.06 0.09 0.02 -0.08 -0.12 0.01 -0.00 0.06 -0.02 0.19 -0.10 0.03 -0.08 -0.02 0.09 -0.06 -0.05 -0.01 -0.03 0.09 -0.04 0.05 -0.01 0.11 0.09 0.03 -0.05 0.10 -0.04 0.05 -0.06 0.07 0.02 -0.03 -0.05 0.05 0.00 0.09 -0.07 -0.04 0.03 -0.08 -0.07 -0.03 0.03 0.05 0.02 -0.01 -0.00 -0.01 -0.00 -0.11 0.00 0.08 0.30 -0.23 0.01 0.03 -0.04 -0.01 -0.12 -0.10 -0.04 -0.03 -0.08 -0.04 -0.03 0.22 -0.16 0.20 -0.02 -0.10 -0.13 0.22 -0.09 0.17 -0.06 0.08 -0.02 0.08 0.01 -0.00 0.07 -0.01 -0.14 -0.13 0.09 -0.11 0.02 -0.13 -0.11 -0.08 0.12 -0.24 0.03 -0.10 -0.09 -0.11 0.18 0.19 0.05 -0.04 -0.00 -0.18 -0.03 0.17 0.05 -0.03 -0.00 -0.01 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.00 0.10 0.19 -0.02 -0.00 -0.15 0.02 -0.06 -0.19 0.12 -0.03 0.07 -0.20 0.03 0.06 0.14 -0.04 -0.14 -0.05 -0.16 -0.04 -0.00 0.11 -0.08 0.02 -0.02 -0.04 -0.06 -0.06 0.02 0.04 -0.06 0.03 -0.01 -0.04 0.05 0.01 -0.02 0.06 -0.01 -0.01 -0.07 0.01 -0.00 -0.04 0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 0.01 0.01 0.01 -0.09 -0.28 -0.01 -0.05 0.12 0.16 -0.36 -0.09 0.01 -0.04 0.06 0.08 -0.22 0.03 0.09 0.02 0.12 0.06 0.22 -0.06 0.11 0.25 -0.19 0.06 -0.10 0.04 -0.03 -0.09 0.13 -0.02 0.06 -0.00 -0.11 0.01 0.14 0.01 0.02 -0.03 0.04 0.06 0.00 -0.03 0.10 -0.04 0.03 0.02 0.05 -0.14 0.16 0.03 -0.06 -0.00 -0.15 0.00 0.10 0.05 -0.03 0.01 0.01 0.02 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 0.19 -0.09 -0.06 0.06 0.04 -0.20 0.02 0.05 0.21 -0.15 0.07 0.01 -0.21 0.05 -0.02 0.04 0.00 0.00 0.05 0.04 -0.00 0.01 -0.04 0.01 0.06 -0.12 0.11 -0.01 0.09 -0.05 -0.00 -0.04 0.15 -0.05 0.02 -0.00 -0.01 0.00 0.16 0.01 -0.01 -0.10 -0.02 -0.01 -0.08 -0.10 0.01 -0.07 -0.03 -0.01 -0.01 0.01 0.01 0.01 0.06 0.00 0.01 -0.33 0.10 0.01 0.08 0.06 -0.01 0.09 0.08 -0.03 -0.02 0.04 -0.03 0.03 -0.13 0.05 -0.09 -0.01 0.02 0.01 -0.07 0.02 0.10 -0.03 0.22 -0.23 0.18 -0.05 0.01 -0.10 -0.19 -0.18 0.06 0.30 -0.12 0.01 -0.14 -0.09 -0.08 0.04 -0.18 -0.00 -0.17 -0.13 -0.04 -0.06 0.02 -0.02 -0.05 -0.03 -0.05 0.04 -0.07 0.02 -0.02 0.02 -0.02 -0.02 0.03 0.03 0.02 0.02 0.02 0.01 0.05 -0.01 0.03 0.03 -0.01 -0.00 -0.08 0.05 -0.12 0.02 0.01 0.04 -0.03 0.01 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.09 0.17 0.02 0.13 0.13 0.06 -0.08 0.03 -0.02 -0.01 -0.24 0.06 -0.14 -0.04 -0.01 -0.05 -0.22 -0.03 -0.06 0.17 -0.12 0.29 -0.00 -0.00 -0.00 0.01 0.03 0.02 0.01 -0.00 -0.00 -0.05 0.03 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 0.08 0.07 -0.11 -0.01 0.01 -0.02 0.03 -0.03 -0.03 -0.28 0.12 -0.10 -0.22 -0.04 -0.06 0.16 -0.19 0.40 0.06 -0.13 0.18 0.14 -0.16 0.31 -0.03 -0.01 -0.00 0.01 0.04 0.01 -0.04 -0.00 0.00 0.00 0.05 0.02 0.00 0.02 0.01 -0.00 0.00 -0.00 0.08 -0.01 -0.01 0.08 -0.04 -0.06 0.05 -0.01 0.06 0.00 0.01 0.07 -0.02 0.04 -0.02 -0.03 -0.01 -0.02 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.28 0.10 -0.04 -0.20 -0.05 -0.06 -0.04 -0.01 -0.02 0.01 0.00 -0.07 -0.05 -0.08 -0.10 0.13 0.10 -0.08 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.05 -0.04 -0.02 0.04 0.02 -0.01 0.01 0.01 -0.02 -0.03 -0.00 -0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.02 0.02 -0.01 -0.11 -0.21 -0.15 -0.07 0.06 -0.01 0.01 -0.03 -0.06 -0.01 -0.52 -0.29 -0.01 -0.24 -0.08 -0.09 0.22 -0.25 0.08 0.12 0.17 0.10 0.05 0.17 0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.04 0.12 0.08 -0.05 -0.05 -0.02 -0.06 -0.06 -0.01 0.09 -0.01 -0.02 0.04 -0.06 -0.05 0.18 0.13 0.24 -0.02 0.01 -0.04 0.01 0.02 0.02 0.00 -0.04 -0.05 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.01 0.01 -0.00 0.13 -0.12 -0.09 -0.18 0.08 0.14 -0.11 -0.07 0.03 -0.08 0.05 0.02 -0.07 0.02 -0.14 -0.12 -0.16 -0.04 -0.08 0.03 -0.04 -0.02 0.02 -0.01 -0.02 -0.00 0.00 0.02 0.08 0.05 0.01 0.05 0.00 0.09 -0.10 -0.07 0.05 0.03 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.00 -0.02 -0.03 0.04 -0.01 -0.30 0.06 -0.02 -0.04 0.04 0.02 -0.07 0.05 0.02 -0.22 0.33 0.07 -0.04 0.27 0.14 0.12 -0.08 0.03 0.17 -0.14 0.05 -0.06 0.09 -0.35 0.06 0.02 -0.01 -0.05 -0.13 -0.02 0.06 0.01 -0.01 0.01 0.12 0.09 -0.02 0.04 0.03 -0.01 0.05 0.03 -0.04 -0.20 -0.14 -0.02 0.01 0.02 -0.02 -0.03 -0.06 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.04 -0.00 0.02 0.00 0.02 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.44 0.30 -0.00 -0.01 -0.00 -0.01 0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.04 -0.06 -0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.05 -0.10 -0.02 0.05 -0.05 -0.05 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.05 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.50 0.34 -0.08 0.27 0.21 -0.08 0.28 0.18 -0.06 -0.03 -0.01 0.04 -0.03 -0.07 -0.03 0.09 0.14 0.02 0.01 0.10 0.00 0.05 -0.05 -0.03 -0.05 -0.08 -0.01 -0.02 0.05 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.09 0.02 -0.03 0.10 0.12 -0.03 0.16 0.08 -0.21 0.04 -0.03 -0.00 -0.09 -0.08 0.03 0.16 -0.10 0.10 -0.12 -0.15 0.33 -0.07 0.08 -0.15 0.01 0.00 -0.00 -0.00 0.04 0.03 0.02 0.07 0.02 -0.01 -0.12 -0.09 0.08 0.05 -0.01 0.01 0.02 -0.04 -0.08 -0.02 -0.07 0.02 -0.00 -0.03 0.06 -0.06 -0.04 -0.05 0.07 -0.02 0.26 0.06 -0.17 -0.05 0.08 -0.03 0.06 -0.10 -0.10 0.14 0.12 -0.04 -0.18 -0.03 0.37 -0.02 -0.01 -0.07 -0.11 0.05 -0.23 -0.10 0.06 -0.21 -0.06 -0.04 -0.02 0.04 0.09 0.01 -0.04 0.03 -0.01 0.02 -0.03 -0.02 0.01 0.06 0.04 0.02 0.05 0.02 0.00 -0.01 -0.01 0.05 -0.02 0.01 0.02 0.04 0.03 -0.01 -0.01 -0.08 -0.01 -0.01 0.02 0.01 0.01 0.03 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.19 -0.10 0.04 -0.16 -0.08 0.01 0.12 0.01 -0.06 0.04 0.01 -0.05 0.11 0.04 -0.04 0.22 0.14 -0.02 -0.16 0.01 -0.01 -0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.04 0.03 0.02 -0.03 -0.02 0.00 -0.00 -0.01 0.01 0.03 0.01 0.02 -0.01 0.00 0.01 -0.03 0.03 0.02 0.01 -0.02 0.01 -0.04 0.50 0.21 0.02 -0.03 0.03 -0.07 0.09 0.07 -0.05 0.39 0.15 0.02 -0.30 -0.04 -0.12 0.14 -0.20 -0.02 0.08 0.02 0.06 0.01 0.15 0.08 0.04 0.01 -0.07 -0.15 -0.01 0.05 -0.03 0.01 -0.03 0.10 0.06 -0.05 -0.03 -0.02 -0.05 -0.05 -0.01 0.01 -0.00 -0.00 -0.11 0.04 -0.05 -0.02 0.02 0.08 0.03 0.02 0.23 0.03 0.05 -0.06 -0.03 -0.06 -0.13 -0.01 -0.03 0.07 -0.01 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.09 -0.04 -0.02 -0.06 -0.01 -0.04 0.01 0.04 0.16 -0.11 -0.02 0.03 0.05 -0.00 -0.04 0.10 0.02 0.06 -0.00 -0.10 0.02 -0.02 0.04 0.07 0.01 -0.01 0.00 0.00 -0.00 0.04 0.09 0.03 -0.06 -0.15 -0.12 0.13 0.08 -0.02 0.01 0.03 -0.06 -0.14 -0.04 -0.11 0.03 -0.00 -0.05 0.10 -0.09 -0.06 -0.06 0.10 -0.03 -0.10 0.22 0.13 -0.06 0.13 -0.09 0.17 -0.28 -0.23 -0.02 0.22 0.10 0.08 -0.01 -0.09 -0.01 0.02 -0.01 0.03 -0.01 0.07 0.04 -0.02 0.09 -0.22 -0.13 -0.03 0.18 0.40 0.02 -0.13 0.10 -0.03 -0.01 0.05 0.03 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.04 -0.01 -0.03 0.01 -0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.08 0.01 -0.00 -0.05 0.04 0.01 -0.01 -0.03 0.03 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.07 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.00 -0.00 -0.00 -0.03 -0.10 -0.02 -0.01 0.03 0.09 -0.09 -0.05 0.01 0.04 0.01 0.07 0.13 0.05 0.09 -0.06 0.05 0.06 -0.10 0.10 0.06 0.05 -0.07 0.02 0.00 0.00 -0.00 0.04 0.45 -0.12 -0.11 -0.35 -0.27 -0.02 -0.04 -0.02 -0.00 -0.05 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.24 -0.32 -0.20 -0.03 0.06 -0.16 0.15 0.40 -0.13 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.01 -0.04 0.07 -0.02 -0.04 -0.01 0.00 0.09 0.01 0.02 0.00 0.01 -0.02 0.12 0.01 -0.02 -0.09 0.08 0.02 -0.01 -0.06 0.06 -0.02 0.06 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.01 0.03 -0.03 -0.06 -0.03 0.02 -0.03 -0.02 -0.02 0.02 -0.04 -0.02 0.03 -0.03 0.01 -0.04 0.04 0.02 -0.04 0.00 -0.00 -0.00 -0.04 -0.18 -0.04 -0.04 0.02 0.14 -0.15 -0.07 0.02 0.11 0.03 0.13 0.21 0.09 0.15 -0.12 0.11 0.10 -0.16 0.18 0.10 0.09 -0.11 0.04 0.00 0.02 0.01 -0.07 -0.38 0.08 0.16 0.21 0.17 -0.05 -0.04 -0.04 0.01 -0.07 0.04 -0.02 0.02 -0.05 -0.02 0.01 -0.04 -0.03 0.02 -0.05 0.13 0.25 0.19 0.13 0.16 0.16 -0.19 -0.32 0.10 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 -0.03 -0.03 -0.07 -0.01 0.05 -0.01 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.06 0.00 -0.01 -0.04 0.04 0.01 -0.00 -0.03 0.03 -0.01 -0.06 0.07 0.03 -0.00 0.00 -0.01 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.04 -0.11 -0.02 0.01 0.06 -0.00 0.06 -0.06 -0.06 0.02 -0.02 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.08 -0.02 -0.00 -0.00 0.06 -0.07 -0.03 0.01 0.06 0.02 0.07 0.10 0.04 0.07 -0.06 0.06 0.05 -0.07 0.08 0.05 0.04 -0.05 0.02 0.01 -0.12 -0.06 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.05 0.63 0.31 -0.10 0.55 0.20 0.00 -0.00 0.02 0.02 -0.00 0.04 0.03 -0.02 0.06 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.02 -0.02 -0.00 -0.01 -0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.07 -0.05 -0.06 -0.15 0.05 0.15 -0.03 0.00 -0.00 0.01 0.04 -0.02 -0.01 -0.03 0.07 0.00 -0.03 -0.06 0.07 0.02 -0.00 -0.06 0.05 -0.02 -0.09 -0.07 -0.03 -0.01 0.02 -0.02 -0.05 -0.03 -0.05 0.01 -0.00 -0.01 0.04 0.06 0.08 0.05 -0.01 -0.05 0.07 0.11 -0.02 0.04 -0.02 0.07 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 -0.13 -0.03 0.01 -0.03 0.06 -0.10 -0.04 0.01 0.12 0.04 0.10 0.15 0.07 0.11 -0.11 0.11 0.07 -0.11 0.13 0.07 0.06 -0.06 0.03 -0.07 0.26 0.13 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.19 -0.48 -0.22 0.10 -0.38 -0.30 0.08 -0.07 0.12 0.05 -0.06 0.05 0.02 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.04 0.02 0.01 0.02 0.02 0.04 0.02 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 0.04 0.04 0.01 0.06 0.01 -0.06 0.00 -0.02 0.05 -0.03 -0.00 -0.00 0.08 0.04 -0.00 0.01 0.01 0.03 -0.14 -0.06 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 -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 0.05 0.01 0.01 0.05 0.04 -0.02 -0.05 -0.00 -0.16 -0.09 -0.05 0.04 -0.02 0.01 0.10 -0.14 -0.02 -0.02 -0.01 -0.01 -0.00 -0.04 -0.00 -0.12 0.78 0.41 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.08 0.03 0.01 0.03 0.02 0.08 -0.08 0.09 0.01 -0.07 -0.05 -0.07 0.00 -0.14 -0.02 -0.00 0.01 0.03 0.05 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.05 -0.03 0.02 0.04 -0.09 0.01 0.01 0.00 -0.01 0.02 0.04 0.07 0.10 0.04 0.15 0.02 -0.14 0.01 -0.05 0.13 -0.05 -0.01 0.01 -0.05 -0.02 0.00 -0.00 -0.00 -0.02 0.08 0.04 0.02 -0.05 -0.02 -0.00 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.06 0.02 -0.01 -0.01 0.00 0.00 0.02 0.10 0.03 0.01 0.08 0.11 -0.07 -0.14 -0.00 -0.40 -0.22 -0.09 0.14 -0.03 0.03 0.24 -0.34 -0.03 -0.09 0.01 -0.01 -0.00 -0.12 0.00 0.07 -0.46 -0.23 -0.02 -0.05 -0.02 -0.06 -0.06 0.00 0.02 -0.05 -0.04 0.02 -0.03 -0.02 -0.05 0.05 -0.06 -0.01 0.05 0.03 0.04 -0.00 0.08 -0.06 0.00 0.03 0.12 0.22 0.02 -0.06 0.01 0.00 0.01 -0.03 -0.02 0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.09 -0.02 -0.06 0.06 0.01 0.01 0.27 -0.03 0.06 0.01 0.03 -0.02 0.01 -0.00 0.05 0.02 0.07 -0.00 -0.05 0.02 -0.03 0.05 -0.01 -0.02 -0.07 -0.01 -0.02 -0.03 0.01 -0.03 -0.05 0.03 -0.07 -0.03 0.11 0.06 0.01 -0.03 0.07 0.03 0.02 -0.03 -0.00 0.00 -0.01 0.03 -0.02 0.05 -0.16 -0.07 0.01 0.00 0.00 -0.00 0.03 0.02 0.01 -0.07 -0.00 0.07 -0.03 -0.09 0.00 -0.21 -0.12 -0.04 0.13 -0.00 0.04 0.10 -0.16 0.02 -0.10 0.06 0.02 0.03 -0.10 0.01 -0.07 -0.01 -0.11 0.06 0.11 0.05 0.37 0.17 -0.06 0.04 -0.03 0.06 -0.12 0.01 -0.08 0.04 -0.01 0.03 0.06 -0.03 0.08 0.04 -0.00 0.03 0.16 0.04 -0.03 -0.27 -0.53 0.00 0.08 -0.13 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 -0.07 0.02 -0.01 0.02 0.08 0.05 -0.02 -0.09 -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 0.23 -0.04 0.02 0.01 0.01 -0.00 0.41 -0.03 0.08 -0.33 -0.21 -0.19 0.27 -0.06 -0.05 -0.25 0.37 0.13 0.26 -0.07 0.10 0.39 -0.16 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 0.08 -0.02 0.01 -0.08 -0.07 0.05 -0.02 0.09 -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 0.42 -0.08 0.04 -0.00 -0.01 0.01 0.26 0.15 -0.02 -0.01 0.04 -0.19 -0.42 -0.15 -0.25 -0.06 -0.03 0.18 -0.35 0.34 0.16 0.16 -0.26 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 0.01 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 0.01 -0.02 -0.00 0.00 0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.03 -0.02 -0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.03 0.02 0.01 -0.00 -0.00 -0.06 0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.04 -0.03 -0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.05 -0.07 -0.03 -0.06 0.02 0.02 -0.06 0.08 -0.04 0.10 0.02 0.04 -0.04 -0.01 0.01 0.01 0.04 0.07 0.01 -0.02 0.01 -0.00 -0.01 0.06 -0.25 -0.04 0.65 0.23 0.07 -0.36 -0.49 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.09 0.07 -0.00 0.02 0.00 0.02 -0.11 -0.05 -0.00 0.01 0.02 0.01 0.01 -0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.02 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.09 -0.55 -0.23 -0.17 0.66 0.29 0.05 -0.04 0.04 0.03 -0.04 0.01 -0.02 0.01 -0.07 -0.01 0.01 0.01 0.03 0.05 0.00 -0.01 0.01 -0.00 -0.02 0.14 0.09 -0.06 -0.05 -0.05 -0.05 -0.09 -0.04 -0.00 -0.01 0.01 -0.00 0.01 0.02 0.15 -0.01 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.05 0.01 -0.02 -0.06 0.01 -0.05 -0.07 0.06 -0.15 -0.09 -0.05 0.01 0.03 -0.09 0.15 0.05 0.03 -0.05 -0.04 0.02 0.01 0.03 -0.03 0.09 0.10 0.05 -0.01 -0.01 0.03 -0.04 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.02 -0.00 0.03 0.02 -0.00 -0.03 -0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.17 0.10 -0.20 -0.15 -0.09 0.02 -0.17 -0.09 0.01 -0.02 0.05 0.24 -0.28 -0.14 -0.24 0.09 -0.00 0.00 0.18 -0.08 0.21 0.05 0.04 -0.02 -0.07 0.04 0.06 0.19 0.34 0.03 -0.08 0.06 -0.00 0.02 -0.09 0.08 0.05 -0.31 -0.09 -0.01 0.22 0.26 -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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.04 -0.01 -0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.13 -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 0.01 -0.04 -0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.08 0.05 0.03 -0.17 -0.09 0.01 -0.02 0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.08 0.60 0.38 -0.27 -0.21 -0.21 -0.24 -0.41 -0.20 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.12 0.04 0.02 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 0.04 -0.00 0.00 -0.02 -0.03 0.03 0.08 0.05 -0.05 0.17 0.04 -0.05 -0.01 -0.03 0.05 0.01 0.01 -0.01 0.01 0.02 -0.03 -0.10 -0.03 0.04 -0.08 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.05 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.02 -0.06 0.23 0.08 -0.06 0.11 0.09 0.03 -0.14 -0.07 0.11 -0.06 0.01 -0.08 0.11 0.10 -0.30 0.35 -0.16 0.40 -0.01 0.24 -0.37 0.02 -0.09 -0.08 -0.16 -0.27 -0.04 0.06 -0.06 0.00 -0.00 0.00 0.04 0.00 -0.08 -0.03 -0.02 0.04 0.06 0.00 0.00 -0.00 0.01 0.01 0.02 0.09 -0.01 -0.01 -0.13 0.04 0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.05 -0.11 -0.01 -0.03 0.16 0.03 -0.05 0.03 -0.01 0.04 -0.02 -0.00 -0.01 -0.04 -0.03 0.04 0.13 0.02 -0.02 -0.07 -0.05 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.10 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.26 0.05 -0.09 0.20 0.06 -0.06 0.07 0.07 0.04 0.13 0.02 0.00 -0.14 -0.02 -0.01 -0.08 -0.12 0.34 -0.33 0.15 -0.38 0.02 -0.26 0.38 0.01 -0.08 -0.06 -0.12 -0.20 -0.04 0.04 -0.05 0.00 -0.00 0.02 -0.02 -0.01 0.06 0.02 0.01 -0.04 -0.06 -0.00 0.00 0.00 -0.03 -0.07 -0.06 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.02 0.02 0.09 0.27 0.01 -0.04 -0.09 0.05 0.03 -0.06 0.04 -0.05 -0.04 0.03 0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.04 0.02 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.23 0.69 -0.03 0.07 0.13 -0.01 0.23 0.14 0.02 -0.28 -0.04 -0.08 -0.12 0.20 -0.02 0.21 -0.15 -0.02 0.00 0.11 -0.01 -0.06 -0.00 -0.04 0.07 0.04 -0.01 0.09 0.03 -0.01 0.01 -0.01 0.01 -0.05 -0.00 -0.02 -0.01 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.02 0.04 -0.01 -0.02 -0.01 -0.03 -0.05 0.00 -0.01 -0.04 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.12 0.07 0.02 -0.03 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 -0.00 -0.01 0.02 -0.14 -0.07 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 -0.01 0.18 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.00 -0.01 0.06 0.02 -0.38 0.33 -0.44 -0.03 0.27 0.23 0.31 0.03 0.49 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 0.04 -0.01 -0.03 -0.02 -0.02 -0.01 0.02 -0.06 -0.01 0.00 -0.00 0.01 0.01 0.07 -0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 0.06 -0.09 -0.18 -0.14 0.21 0.02 0.01 -0.01 -0.13 0.08 -0.21 0.48 0.12 -0.05 -0.04 -0.05 0.08 -0.03 -0.06 0.06 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.16 -0.11 0.27 0.03 0.01 -0.01 0.01 0.01 0.01 0.09 0.15 -0.33 -0.29 0.01 -0.06 0.05 0.05 -0.13 0.23 -0.07 0.32 0.08 0.10 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.01 -0.02 -0.09 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.21 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 0.05 -0.19 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -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 0.02 -0.00 0.01 -0.02 0.19 0.07 -0.05 0.19 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 -0.00 0.00 -0.00 -0.46 -0.27 0.12 0.22 0.41 0.04 -0.49 -0.25 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.03 -0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.02 0.05 0.00 0.00 -0.00 0.08 0.01 0.00 -0.10 0.01 -0.07 -0.08 -0.03 0.04 -0.02 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.01 0.01 0.01 0.02 -0.01 0.03 0.02 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.03 -0.05 0.02 -0.04 0.03 0.01 0.02 -0.06 0.01 0.21 -0.05 0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.76 0.28 -0.32 -0.27 -0.02 -0.07 0.03 0.02 -0.06 0.09 -0.05 0.13 0.01 0.06 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.01 0.04 0.23 0.00 -0.06 -0.08 -0.01 -0.05 -0.12 -0.01 0.10 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.50 0.08 -0.07 -0.03 -0.03 0.04 -0.17 -0.11 -0.03 -0.16 -0.09 -0.05 0.00 -0.03 -0.03 -0.17 0.35 -0.14 0.29 -0.23 -0.07 -0.14 0.44 -0.04 0.05 -0.01 0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.15 0.06 -0.06 -0.04 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.03 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.02 0.01 0.09 -0.11 0.07 -0.10 0.20 -0.03 0.05 -0.12 -0.03 0.03 -0.06 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 -0.35 0.28 -0.04 -0.23 -0.09 -0.37 -0.29 -0.02 -0.18 -0.16 0.19 0.32 0.14 0.21 -0.11 0.05 0.17 -0.11 0.18 0.14 0.11 -0.15 0.02 -0.03 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.04 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.06 -0.06 -0.03 0.00 0.01 -0.00 0.01 -0.02 -0.03 -0.10 0.11 0.00 -0.01 0.01 -0.01 0.15 0.03 0.03 -0.09 -0.02 -0.02 -0.07 -0.05 0.03 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.10 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.07 0.00 0.00 -0.00 -0.06 0.13 0.03 -0.10 -0.28 0.04 -0.23 0.10 -0.07 0.27 0.14 0.10 -0.25 0.05 0.03 -0.14 0.16 0.06 0.17 -0.03 0.08 0.29 -0.13 -0.01 -0.09 0.01 -0.06 -0.17 0.23 0.02 0.20 -0.19 -0.19 0.04 0.01 -0.01 -0.10 0.01 -0.05 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.12 0.21 0.09 0.03 -0.04 0.15 -0.07 -0.23 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.05 0.01 -0.00 0.01 -0.00 0.04 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.11 0.04 0.02 -0.07 -0.03 -0.02 -0.06 -0.04 -0.08 -0.01 0.00 -0.02 0.02 -0.05 0.00 0.00 -0.00 -0.03 0.03 -0.10 -0.03 0.00 -0.02 -0.03 -0.00 -0.00 0.03 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 0.08 -0.00 -0.00 0.00 -0.01 0.11 0.04 -0.05 -0.12 0.02 -0.23 0.06 -0.06 0.20 0.10 0.09 -0.18 0.05 0.04 -0.13 0.15 0.06 0.14 -0.02 0.08 0.24 -0.10 -0.01 0.29 -0.04 0.17 0.18 -0.25 -0.02 -0.16 0.20 0.18 -0.05 -0.00 -0.01 0.30 -0.02 0.17 0.02 -0.02 0.03 0.04 -0.02 0.05 0.01 -0.01 0.04 -0.12 -0.22 -0.10 -0.04 0.04 -0.16 0.08 0.26 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.08 0.00 -0.01 -0.05 0.01 -0.04 0.01 0.03 -0.03 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.11 -0.02 0.01 -0.04 0.03 -0.09 -0.00 0.00 -0.00 0.05 -0.03 0.09 -0.04 0.00 -0.02 -0.04 -0.00 -0.01 0.05 -0.00 0.02 0.02 -0.02 0.04 -0.02 0.02 -0.08 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 0.05 -0.01 0.01 -0.03 0.01 -0.04 -0.03 0.00 0.04 0.00 0.01 0.01 -0.02 0.01 -0.03 0.02 0.00 -0.02 -0.00 0.00 0.44 -0.06 0.26 -0.16 0.25 0.01 0.14 -0.20 -0.16 -0.10 -0.01 -0.00 0.46 -0.04 0.27 0.03 -0.03 0.05 0.06 -0.03 0.07 0.02 -0.02 0.06 0.12 0.21 0.09 0.03 -0.05 0.15 -0.07 -0.26 0.04 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.12 -0.13 0.01 0.00 0.01 0.02 -0.00 0.04 -0.06 -0.21 0.22 0.00 0.00 -0.00 -0.02 -0.12 -0.08 -0.01 0.07 0.06 0.03 0.06 0.05 -0.03 -0.00 0.00 -0.04 0.04 -0.09 -0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.02 -0.00 -0.00 -0.04 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.02 0.04 0.00 -0.01 0.05 0.00 0.00 0.00 -0.07 -0.17 -0.07 -0.03 -0.07 0.00 0.30 -0.03 0.08 -0.19 -0.08 -0.13 0.15 -0.08 -0.09 0.15 -0.16 -0.08 -0.15 -0.00 -0.11 -0.27 0.10 0.01 0.25 -0.04 0.13 0.12 -0.14 -0.01 0.05 0.11 0.05 -0.06 -0.02 0.02 0.35 -0.05 0.24 0.03 -0.02 0.04 0.06 -0.04 0.08 0.03 -0.01 0.05 -0.03 -0.11 -0.06 -0.03 0.01 -0.09 0.07 0.15 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.14 -0.01 0.00 0.03 -0.01 -0.01 0.01 0.04 -0.05 -0.01 -0.02 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.28 0.05 -0.02 -0.08 0.08 -0.19 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.04 -0.01 0.04 -0.07 0.06 -0.17 -0.04 -0.09 0.17 0.02 -0.04 0.08 0.00 0.00 -0.00 0.01 0.00 0.00 0.04 0.07 -0.00 0.02 0.02 -0.01 -0.04 0.00 -0.01 0.03 0.01 0.03 -0.02 0.02 0.02 -0.02 0.02 0.01 0.02 -0.00 0.01 0.03 -0.01 -0.00 -0.34 0.05 -0.20 -0.04 0.00 0.01 -0.03 -0.01 0.00 -0.27 -0.16 0.20 0.37 -0.14 0.45 0.08 -0.04 0.05 0.13 -0.07 0.19 0.06 0.02 0.08 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.04 -0.07 -0.14 -0.01 -0.02 0.03 0.01 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.02 0.05 0.02 -0.01 0.03 0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 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 0.59 -0.07 0.32 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.24 -0.10 0.12 -0.52 0.04 -0.30 -0.07 -0.03 0.14 0.00 0.01 -0.03 -0.04 -0.13 0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.10 0.28 0.17 0.17 -0.27 -0.23 0.04 -0.16 -0.00 0.00 0.00 0.23 0.10 -0.14 -0.01 -0.17 0.36 -0.22 0.02 -0.14 -0.03 -0.04 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.03 -0.00 0.01 0.02 -0.00 -0.00 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 0.00 0.25 -0.04 0.10 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.21 -0.04 0.08 -0.14 0.03 -0.08 0.20 -0.05 -0.08 0.21 -0.10 0.26 0.12 0.15 0.03 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 0.02 0.01 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 -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 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.62 -0.18 0.12 0.65 0.16 -0.15 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 -0.10 -0.17 -0.06 -0.02 0.01 -0.08 0.06 0.18 -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 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.07 0.02 -0.11 -0.01 0.04 0.02 -0.01 -0.07 0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.74 0.30 -0.02 0.14 0.43 -0.03 -0.10 -0.03 -0.06 0.11 0.03 0.17 0.10 0.12 0.15 0.05 -0.09 0.04 -0.03 -0.01 -0.05 -0.07 -0.06 0.02 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -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 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.09 -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 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.03 -0.00 -0.01 0.00 0.03 -0.04 -0.02 -0.03 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.46 0.33 0.14 0.51 0.14 0.18 0.35 0.40 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.07 0.01 0.10 -0.05 0.06 -0.01 0.03 -0.00 -0.00 -0.02 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.47 0.60 -0.16 0.15 0.45 -0.04 -0.00 -0.10 0.03 -0.10 -0.06 0.02 0.01 -0.02 -0.05 -0.13 0.12 0.14 -0.08 0.16 0.16 0.04 -0.00 -0.06 0.00 -0.00 0.00 0.03 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.10 -0.01 0.00 0.00 0.00 0.00 -0.04 0.01 -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 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.41 0.20 -0.12 0.43 0.18 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.29 0.21 0.15 0.14 0.46 0.08 0.22 0.29 -0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.02 0.01 -0.09 -0.02 -0.02 -0.09 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.08 -0.03 0.01 0.04 -0.00 0.34 0.05 -0.03 0.21 0.23 0.11 0.31 -0.03 0.15 0.13 -0.40 -0.08 0.41 -0.16 -0.12 0.34 -0.28 0.13 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.09 0.03 -0.10 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 0.03 0.01 -0.00 -0.07 -0.03 0.05 -0.04 -0.00 -0.02 0.40 -0.42 0.24 0.30 -0.06 0.23 0.24 0.16 0.57 -0.03 -0.01 0.00 -0.01 -0.04 -0.01 -0.03 -0.01 0.01 -0.02 0.06 -0.01 0.01 0.00 0.01 0.05 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.10 -0.04 -0.03 0.06 -0.06 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.10 0.01 0.42 0.15 -0.07 0.30 0.30 0.12 0.38 0.00 0.26 -0.11 0.30 0.06 -0.29 0.15 0.14 -0.21 0.25 -0.12 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.03 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 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 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.09 -0.06 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 0.09 0.06 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.02 0.46 0.19 -0.14 0.44 0.16 -0.00 -0.03 -0.02 0.02 -0.01 -0.00 0.00 -0.03 0.04 -0.04 -0.04 0.01 -0.03 -0.01 0.00 -0.07 -0.36 -0.11 0.03 -0.07 -0.39 -0.11 -0.38 -0.13 0.09 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 -0.00 -0.00 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.08 0.06 -0.16 0.19 0.01 0.05 -0.11 -0.05 0.06 0.02 0.01 -0.00 0.15 0.02 0.00 -0.06 0.02 -0.07 -0.04 -0.04 0.06 -0.03 -0.03 0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.01 0.06 0.02 -0.01 0.04 0.04 0.03 0.05 0.00 0.04 -0.01 0.03 0.01 -0.03 0.01 0.01 -0.03 0.02 -0.01 0.15 -0.09 0.24 -0.07 -0.04 0.02 -0.08 -0.03 -0.00 -0.47 -0.22 0.31 -0.13 -0.04 0.03 0.12 0.12 -0.29 -0.26 0.04 -0.18 0.09 0.24 -0.26 0.04 0.01 -0.01 0.01 0.04 0.01 0.05 0.01 -0.01 0.03 -0.06 -0.02 -0.03 -0.03 -0.02 -0.06 -0.04 -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 -0.01 0.03 0.08 0.03 -0.03 -0.08 -0.01 0.00 0.02 -0.00 0.02 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 0.12 0.62 -0.22 -0.21 -0.54 0.10 -0.01 -0.18 0.05 0.05 0.04 0.06 0.02 -0.08 -0.14 -0.05 0.08 0.09 -0.04 -0.08 -0.17 -0.12 -0.21 0.05 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.08 0.01 -0.06 0.02 -0.10 -0.06 0.00 -0.02 0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.41 0.58 0.37 0.22 0.15 -0.41 -0.27 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -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 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.05 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 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.12 -0.10 0.21 -0.09 0.32 0.17 0.07 0.14 -0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.16 0.25 0.51 -0.27 0.15 0.33 0.02 -0.41 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.04 -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 0.01 -0.03 -0.01 0.02 0.05 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 -0.48 -0.10 0.10 0.17 -0.15 0.66 0.51 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.01 -0.01 0.02 0.03 0.00 0.01 0.00 -0.05 0.01 0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.07 0.11 -0.03 -0.00 0.02 -0.14 0.07 -0.00 0.04 -0.04 -0.00 0.13 0.07 -0.03 -0.03 -0.12 -0.07 0.01 -0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 -0.03 -0.06 0.01 -0.06 0.10 -0.21 0.21 -0.30 0.46 0.10 0.28 0.41 -0.23 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.05 -0.12 -0.03 -0.20 0.19 -0.05 -0.21 -0.03 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 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.03 0.02 0.02 0.03 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 -0.03 -0.03 0.01 0.01 0.04 -0.01 -0.20 0.37 -0.10 -0.04 0.02 -0.40 0.18 0.02 0.17 -0.14 0.04 0.41 0.19 -0.13 -0.16 -0.39 -0.27 0.04 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.02 0.06 -0.07 0.08 -0.14 -0.04 -0.08 -0.11 0.07 -0.01 0.01 0.02 -0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.02 0.07 -0.06 0.02 0.07 0.01 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 -0.01 0.02 0.03 -0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 -0.00 -0.00 -0.01 -0.04 0.01 -0.22 -0.20 0.08 0.17 0.22 -0.21 0.22 -0.27 -0.29 0.02 -0.32 0.23 0.28 0.19 0.40 -0.05 0.33 -0.12 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.03 -0.00 -0.02 0.00 -0.01 0.03 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.03 0.03 -0.06 0.04 -0.00 0.02 -0.00 -0.00 -0.00 -0.06 -0.00 -0.02 -0.03 -0.02 0.03 0.08 0.00 0.03 -0.01 -0.01 0.07 -0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.13 0.02 -0.08 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.18 0.03 -0.14 0.47 0.05 -0.39 -0.27 -0.21 -0.39 0.22 0.23 0.15 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.10 -0.02 0.12 -0.18 0.02 0.18 0.03 -0.17 -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 0.02 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 0.00 0.02 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.04 -0.02 0.00 -0.01 -0.02 0.06 -0.04 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.06 -0.28 0.11 -0.05 -0.20 -0.23 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 0.33 0.50 -0.05 -0.28 0.01 -0.23 0.50 -0.20 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.01 -0.01 -0.05 -0.02 0.03 -0.02 -0.01 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.17 -0.10 -0.07 -0.19 0.03 0.12 0.38 -0.12 -0.24 -0.26 0.04 -0.18 0.31 0.36 0.06 -0.28 0.08 0.19 0.17 0.32 0.05 0.29 -0.09 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.04 -0.03 -0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.17 0.03 0.02 0.03 -0.01 0.31 -0.29 0.07 -0.00 -0.08 0.48 -0.28 0.06 -0.07 -0.12 -0.07 0.44 0.28 -0.06 0.01 -0.38 -0.08 -0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.03 0.00 0.02 0.00 0.02 -0.04 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 0.02 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 -0.10 -0.02 0.00 0.06 0.06 -0.11 0.07 -0.03 0.08 -0.00 0.00 0.00 0.00 0.03 -0.07 -0.10 -0.03 0.03 0.13 -0.01 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 0.01 -0.02 0.00 0.01 0.01 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 -0.41 0.03 -0.20 0.02 -0.04 0.01 0.01 -0.02 -0.04 -0.25 -0.06 0.04 -0.40 0.03 -0.24 -0.32 0.04 0.16 0.30 -0.01 0.31 -0.20 -0.22 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.00 -0.04 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.03 -0.06 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.03 0.02 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.38 0.49 -0.19 -0.14 0.33 0.52 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.05 0.15 0.22 -0.03 -0.14 -0.01 -0.10 0.23 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 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 -0.15 -0.17 0.33 -0.20 -0.12 0.17 0.09 0.07 -0.11 0.00 -0.00 -0.00 0.28 0.16 -0.25 0.04 0.12 -0.23 -0.04 -0.07 0.14 0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.09 -0.20 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.49 -0.12 0.10 -0.25 -0.07 0.04 0.11 -0.04 0.00 -0.14 0.03 -0.17 0.08 0.04 0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -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 -0.17 0.06 -0.17 -0.21 0.02 -0.11 0.31 -0.04 0.21 0.00 -0.00 -0.00 0.22 0.02 0.04 0.11 -0.05 0.15 -0.28 0.02 -0.15 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.47 0.05 -0.25 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.12 -0.12 0.22 0.31 -0.03 0.21 0.10 -0.04 0.01 -0.09 0.02 -0.07 0.08 0.06 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 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 0.02 0.01 0.02 0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.12 -0.44 -0.18 0.20 0.04 -0.08 -0.25 0.18 -0.34 -0.14 -0.12 0.11 0.35 -0.25 -0.04 0.14 0.50 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.03 0.02 -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 -0.03 -0.09 -0.00 -0.00 0.00 -0.01 0.16 0.57 0.22 -0.24 -0.05 0.10 0.29 -0.21 -0.27 -0.11 -0.09 0.08 0.26 -0.19 -0.03 0.12 0.40 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.18 0.37 -0.31 0.59 -0.16 -0.19 0.02 0.19 0.53 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.04 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.25 0.52 0.34 -0.31 -0.24 0.28 0.42 -0.34 -0.14 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.02 -0.00 0.03 0.02 -0.08 0.05 -0.06 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.07 0.04 -0.05 -0.04 0.04 0.07 -0.06 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.55 0.15 0.03 -0.20 -0.12 0.50 -0.32 0.42 -0.27 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 -0.01 -0.00 0.02 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 0.01 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 -0.03 0.26 0.85 -0.00 -0.00 -0.01 0.00 -0.03 -0.09 0.10 -0.11 -0.01 0.05 0.15 -0.10 -0.13 -0.05 -0.04 0.04 0.12 -0.08 0.01 -0.05 -0.16 0.00 0.00 -0.00 -0.02 -0.07 -0.20 0.04 -0.09 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 0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 -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 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.07 0.22 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.03 -0.00 0.01 0.04 -0.03 -0.02 -0.01 -0.01 0.02 0.05 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.07 0.28 0.78 -0.15 0.33 -0.29 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.03 0.07 -0.02 -0.02 -0.01 -0.04 -0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 0.06 0.00 0.02 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 -0.43 0.14 -0.15 -0.01 0.13 0.41 -0.27 0.10 0.04 0.02 -0.12 -0.39 0.26 -0.04 0.14 0.47 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.27 0.53 0.36 0.12 0.08 -0.12 -0.53 0.40 0.16 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 0.01 -0.06 0.01 0.02 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.10 0.33 -0.00 -0.00 -0.00 0.00 0.12 0.41 -0.13 0.15 0.01 -0.12 -0.37 0.24 0.02 0.01 -0.00 -0.12 -0.41 0.27 -0.03 0.13 0.42 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.03 -0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.04 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.23 0.09 0.08 0.03 0.10 -0.07 -0.01 0.02 0.08 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.11 0.24 -0.20 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.54 0.14 0.16 0.04 0.23 0.63 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.06 -0.05 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.11 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.03 -0.03 -0.01 -0.01 -0.04 0.03 0.72 0.27 0.25 0.09 0.31 -0.22 -0.03 0.07 0.25 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.09 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.17 -0.04 -0.05 -0.01 -0.07 -0.20 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.05 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.12 0.30 0.15 -0.35 0.29 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.23 0.49 -0.41 -0.40 0.10 0.14 0.01 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.05 0.00 -0.00 0.00 0.00 0.03 0.15 -0.58 0.61 0.11 0.14 0.39 -0.28 0.04 0.02 0.01 0.01 0.04 -0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.17 0.13 0.54 0.43 -0.51 0.34 -0.29 -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 0.02 -0.03 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 0.02 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 -0.35 -0.20 0.47 -0.39 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.18 0.38 -0.31 -0.08 0.02 0.03 -0.01 -0.14 -0.36 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.69 0.21 0.04 -0.02 0.01 -0.01 0.36 -0.49 0.31 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.05 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 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 -0.36 -0.10 -0.04 -0.29 -0.17 0.75 0.23 -0.28 0.17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.01 0.03 0.00 -0.00 0.00 0.03 0.03 -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 -0.17 -0.15 0.25 0.00 0.00 0.00 0.00 -0.00 0.00 -0.20 0.12 -0.33 -0.41 -0.38 0.63 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.04 -0.06 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.46 -0.43 0.69 0.00 0.00 0.00 0.00 -0.00 0.00 0.08 -0.05 0.13 0.15 0.13 -0.22 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 -0.06 0.00 -0.00 0.00 0.02 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.45 -0.27 0.72 -0.22 -0.20 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 -0.02 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.22 0.03 0.97 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 30.97376 15.99491 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 303.10580 0.99995 1.7E-4 0.01037 -1.1E-4 0.99998 -0.00549 -0.01037 0.00549 0.99993 asymmetric 1 0.03083 0.00775 0.00710 0.64243 0.16159 0.14785 885436.4 17.35 32.83 48.98 57.62 67.84 88.53 95.12 113.87 142.10 162.81 185.45 212.20 223.01 239.52 274.42 322.57 332.25 342.06 351.76 385.96 391.04 400.52 441.13 486.46 525.84 565.27 585.68 611.66 634.12 645.22 667.22 694.92 747.06 749.52 804.16 856.18 916.87 981.66 1024.09 1052.89 1065.16 1180.73 1196.71 1204.93 1215.85 1290.84 1303.48 1348.18 1357.67 1377.49 1400.33 1401.04 1404.92 1433.34 1469.48 1486.67 1512.40 1526.09 1533.08 1597.56 1645.67 1647.33 1662.57 1692.36 1704.26 1708.14 1734.83 1796.48 1869.23 1882.36 1901.95 1916.93 1951.28 1960.72 2006.50 2017.42 2036.28 2038.48 2039.42 2046.30 2079.40 2092.51 2110.38 2114.19 2122.09 2123.01 2124.46 2128.90 2134.05 2143.15 2151.06 2164.16 2172.49 2310.55 2338.77 4342.13 4348.23 4359.44 4364.17 4373.26 4391.95 4393.85 4434.63 4440.52 4448.21 4455.31 4456.26 4458.38 4471.61 4475.78 4491.08 4499.47 4503.14 4578.88 4582.06 4604.57 5162.74 0.337245 0.360420 0.361364 0.281633 -1528.692541 -1528.669366 -1528.668422 -1528.748152 226.167 83.243 167.807 0.000 0.000 0.000 0.889 2.981 43.023 0.889 2.981 34.304 224.389 77.282 90.480 1 0.593 1.987 7.639 2 0.593 1.985 6.372 3 0.594 1.983 5.579 4 0.594 1.981 5.257 5 0.595 1.979 4.934 6 0.597 1.973 4.407 7 0.598 1.970 4.266 8 0.600 1.963 3.912 9 0.604 1.950 3.479 10 0.607 1.939 3.214 11 0.611 1.924 2.963 12 0.617 1.905 2.704 13 0.620 1.897 2.610 14 0.624 1.884 2.475 15 0.634 1.853 2.221 16 0.649 1.804 1.925 17 0.653 1.794 1.872 18 0.656 1.783 1.820 19 0.660 1.772 1.770 20 0.673 1.731 1.607 21 0.675 1.725 1.585 22 0.679 1.714 1.544 23 0.697 1.661 1.381 24 0.718 1.599 1.221 25 0.739 1.543 1.099 26 0.760 1.485 0.989 27 0.772 1.455 0.937 28 0.787 1.416 0.875 29 0.801 1.381 0.824 30 0.807 1.364 0.800 31 0.821 1.330 0.755 32 0.839 1.288 0.702 33 0.874 1.207 0.612 34 0.876 1.204 0.608 35 0.914 1.120 0.526 36 0.953 1.042 0.458 0.379812e+26 25.579569 58.899135 0.261385e+11 10.417280 23.986673 0.100000e+01 0.000000 0.000000 0.207417e+09 8.316845 19.150244 0.700558e+07 6.845444 15.762217 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2381 7.1851 0.9741 7.2547 -124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598 4.3272 -3.5023 -0.8249 -5.2527 10.5487 2.2598 -160.6419 23.2905 -0.7752 8.0490 61.1247 24.5244 5.7282 16.0785 -2.6341 -14.6332 -7367.0481 -1694.6363 -805.7029 182.5023 237.5510 -6.9496 -3.9223 24.8410 8.2462 -1592.3344 -1486.7493 -430.4830 34.9916 39.1043 -23.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0297857 6.322E-9 3.153E-6 0.3372449 0.3604197 -1528.669366 -1528.6684218 -1528.7481525 3.6101114,1.1423072,-4.7524185,3.009242,-7.1796455,-3.0447994 C01 [X(C13H22N1O3P1S1)] 0.8589792 -2.2975893 -1.4593951 0.1079998 -0.0483852 0.0601507 -0.0995582 -0.1107207 0.0013547 0.0568028 0.0279646 -0.1717952 3.9794246 0.4106437 0.2893411 -0.0965854 3.1188199 0.358874 0.2568772 0.2056741 2.9537895 -3.0061958 -0.3019271 -0.5226631 -0.1055008 -0.946759 -0.020557 -0.8159889 -0.0029932 -0.814793 -2.4070114 -0.5895485 -0.0038431 -0.3969556 -0.9778287 0.0214144 0.2789614 0.1820055 -0.8489672 -1.131567 -0.0823991 -0.0815573 -0.0332524 -1.0142548 -0.161268 -0.1277671 -0.2542341 -1.6848755 -1.0594456 -0.0570047 -0.0772884 0.0989698 -1.3627496 -0.4327775 0.0070537 -0.5495324 -1.1242044 0.5064459 0.0149121 -0.0402706 -0.0445885 0.3742308 0.2274512 -0.0771241 0.4908039 0.7705806 -0.0582024 -0.0804534 0.0022605 -0.0642229 0.0505817 -0.0925302 0.0300899 -0.0876164 0.0514985 -0.0826719 0.0493814 0.0872915 0.0382926 0.0744087 -0.0777193 0.0396327 -0.1067774 0.0613043 1.9490828 0.4606702 0.2944892 0.7739501 0.2871579 0.0672153 0.2643581 0.0280529 0.46065 0.0516239 0.0772094 -0.2495673 0.1221389 0.0307923 -0.2112902 -0.1153268 -0.1137485 0.3220102 -0.4264177 -0.110417 0.1470176 -0.1837764 -0.2292877 0.0388278 0.1528156 0.0635653 -0.1584641 1.4233774 0.26444 0.1284244 -0.0377499 0.3853389 0.0627427 0.2572495 0.1035253 0.4089789 -0.4241257 -0.0283661 -0.1169916 -0.0173776 -0.1628295 -0.0260414 -0.2040165 -0.0879205 -0.1753011 0.130871 0.2265348 0.064366 0.3472237 -0.0142995 0.0903302 0.2142341 0.1210115 -0.1815964 0.0433593 0.0434976 0.0535168 0.0895959 -0.1155065 -0.0195535 -0.0976853 -0.1112685 0.0270943 0.0016957 -0.0787914 0.1443368 -0.0594136 0.0392084 0.1122971 0.0900132 0.0500815 0.0301652 -0.0624784 -0.0734431 -0.028254 -0.0912462 -0.0144593 -0.1138955 -0.0755281 -0.0948111 0.0207672 -0.1755543 -0.0512443 -0.0475531 -0.0663338 0.2938482 0.011326 -0.098085 -0.0062943 0.0466261 0.0369047 0.0246402 -0.013328 0.044177 -0.1124818 0.0697646 -0.0182037 0.0187106 -0.0080511 0.3510933 -0.0417791 0.0132247 -0.022231 0.2062305 -0.0136262 0.0170049 -0.0963492 0.2028541 0.0435295 0.0466866 -0.0539046 0.0020439 -0.0937404 0.0999952 -0.0289773 0.1472344 -0.0078071 -0.1270393 0.0371718 0.0507556 0.0553022 0.0312037 -0.0212446 0.0709394 -0.0218375 0.0595195 0.0737173 -0.0423164 -0.026857 -0.0334157 0.0340325 -0.0738049 -0.0356067 -0.1023575 -0.1497377 -0.1080392 -0.097003 0.00357 -0.1279296 -0.0383445 -0.0111957 -0.0108481 -0.0135973 0.0906663 0.0586362 0.0206871 -0.0237567 0.0225547 0.049089 -0.0867544 0.0147432 -0.1122993 -0.1760279 0.0427196 0.0314155 0.0114974 0.0790218 -0.0817235 0.0987459 -0.0355449 0.1486472 -0.013484 0.0812999 -0.0413758 -0.0707703 -0.0373877 0.155145 0.0136788 -0.0829198 0.00681 0.0069522 -0.0157294 -0.0570539 0.0019966 0.0363209 -0.107634 0.0641652 -0.0467513 0.0820634 0.0477686 -0.0695908 -0.0186337 0.0329911 0.0047686 0.0793112 -0.0322314 0.0824206 -0.0658761 -0.1139691 0.061096 -0.0866996 0.0563917 -0.0726879 0.1502057 0.0539794 0.0650911 0.0600635 0.0400208 0.0808676 -0.0094841 -0.0834133 -0.0287444 0.1576902 -0.0021545 -0.0629603 0.0125143 -0.0159107 0.0949983 -0.024141 0.0463829 -0.0589801 -0.1332442 0.0189591 0.0501733 -0.0217133 0.0195821 0.0140123 -0.0364701 -0.1530613 -0.0423477 0.0919254 -0.0447541 -0.055075 0.0013979 -0.1096405 -0.0719416 0.0624024 0.0642986 0.0772384 0.0648599 0.0200355 0.0461865 0.0568409 0.0343351 0.0547302 0.0086441 0.1069202 -0.0244335 0.0569864 -0.0149207 0.0808427 -0.0382975 -0.0857823 -0.1622842 0.0100168 -0.048026 0.023938 0.0626145 -0.0082992 -0.0553815 -0.0245471 0.098234 0.1009328 0.0380462 -0.0306057 -0.0095209 -0.1159553 0.0660993 -0.0317333 0.108141 0.0050501 -0.0234024 -0.0746959 -0.0400302 -0.1459972 -0.0476777 -0.0485841 -0.0458379 -0.0399898 0.1194868 0.0910803 0.1060768 -0.0628114 0.060335 -0.0566854 0.0398192 -0.0594649 0.0729446 -0.0390804 0.0321989 0.0985558 0.1153299 0.0243653 -0.0574987 -0.0238733 0.1053365 -0.0359915 0.0015531 322.0945998|43.1082371|254.4456765|9.907291|1.8879886|278.5726768 -0.000000458 0.000005194 0.000000676 0.000006407 -0.000003077 0.000003304 0.000000374 -0.000000229 0.000001089 -0.000001513 -0.000000196 0.000003255 -0.000001192 -0.000003896 -0.000000044 -0.000012323 0.000005961 0.000003657 0.000005079 -0.000000671 -0.000001970 0.000004664 0.000004818 -0.000002368 -0.000001846 0.000005505 -0.000002552 -0.000000063 -0.000001933 0.000005085 -0.000004372 -0.000003101 -0.000001033 0.000005069 -0.000000921 0.000000628 -0.000000800 0.000002984 0.000005312 -0.000000166 0.000001306 0.000002025 -0.000001424 -0.000001587 0.000002440 0.000000251 0.000002391 0.000000130 0.000000375 -0.000001924 -0.000003005 -0.000002329 -0.000004016 0.000003130 0.000002791 -0.000005616 -0.000003967 -0.000001280 0.000003237 -0.000001000 0.000003455 -0.000003520 -0.000004040 0.000000088 -0.000000352 -0.000004653 -0.000001468 0.000001723 -0.000002250 -0.000000379 0.000003079 -0.000004098 0.000000851 0.000002826 -0.000001841 0.000000757 0.000004480 -0.000003742 0.000001057 0.000001361 -0.000003889 -0.000001214 -0.000004018 0.000001710 -0.000000399 -0.000001417 0.000000544 0.000000386 0.000001566 0.000002472 -0.000000589 0.000002954 0.000002577 0.000000570 0.000003411 0.000000964 0.000000448 -0.000005662 -0.000002488 -0.000000111 -0.000006388 0.000000481 -0.000000196 -0.000005844 0.000000644 -0.000000099 -0.000002130 0.000005826 0.000000117 -0.000000678 0.000004858 -0.000000665 0.000000557 0.000006350 0.000000732 0.000000104 -0.000004836 -0.000000250 0.000000225 -0.000004570 -0.000000334 0.000003492 -0.000004811 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; 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 Fenamiphos CONF603 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 585 A 566 A 566 888 585 81 81 1844.9436496607 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 -0.0457860536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.005106 0.000000 5.968006 1.634490 0.000000 8.153294 1.603066 2.385068 0.000000 7.580682 1.491291 2.636130 2.629388 0.000000 6.666643 1.636970 2.653685 2.632161 2.597917 0.000000 6.490992 2.778473 3.262533 3.252629 4.008988 1.479209 0.000000 5.499926 3.857246 4.035286 4.654427 4.902477 2.458602 1.528240 0.000000 7.898839 3.722248 4.519622 3.725085 4.848125 2.470912 1.528898 2.540122 0.000000 4.575515 2.660272 1.393737 3.682018 3.487979 3.064623 3.428323 3.646236 4.903719 0.000000 2.809457 4.543193 3.706480 5.896072 4.866146 4.476457 4.837579 4.288916 6.343926 2.423724 0.000000 4.092238 3.213118 2.428603 4.583638 3.533433 3.438863 4.061833 3.950785 5.555604 1.390487 1.398907 0.000000 9.490460 2.655515 3.805382 1.465778 3.199687 3.352250 3.989328 5.475072 3.939426 5.078514 7.170464 5.849116 0.000000 4.066357 3.742118 2.374058 4.422651 4.788746 3.894957 3.730513 3.730786 5.157523 1.387557 2.825844 2.421934 5.851781 0.000000 1.800472 5.244849 4.169296 6.380706 5.871091 5.063649 5.028841 4.321413 6.516594 2.776025 1.410498 2.411272 7.734497 2.429813 0.000000 2.754279 4.913433 3.645383 5.752454 5.828986 4.818568 4.542451 4.067705 5.981206 2.387808 2.434491 2.774673 7.156401 1.391031 1.399097 0.000000 3.173005 5.514858 4.935955 7.003819 5.496496 5.383232 5.909215 5.230923 7.346032 3.794030 1.506355 2.507828 8.164926 4.331695 2.556979 3.832219 0.000000 10.431223 3.534340 4.525329 2.444186 3.592842 4.600740 5.414184 6.862095 5.449203 5.890036 7.974544 6.590326 1.513197 6.757919 8.639279 8.098806 8.894258 0.000000 1.835931 7.247303 6.545933 8.445798 7.856274 6.501592 6.162067 4.864491 7.396277 5.223329 3.497454 4.691236 9.642876 4.816600 2.790160 3.653024 3.638550 10.752374 0.000000 6.343089 2.780227 2.805301 2.948996 4.210059 2.078154 1.093607 2.145348 2.146072 3.040652 4.815417 4.003642 3.924238 3.086463 4.818049 4.059027 6.077570 5.287935 6.260928 0.000000 6.733461 2.273067 3.366104 3.460500 2.695862 1.012051 2.137106 2.638422 2.938607 3.579163 4.481751 3.566979 3.983762 4.512170 5.239622 5.252135 5.126674 5.135301 6.406691 2.959270 0.000000 5.932262 4.290836 4.745783 5.215689 5.088875 2.730390 2.168466 1.095618 2.803421 4.378071 4.668179 4.400061 5.852473 4.653939 4.890708 4.894467 5.332957 7.226955 5.050686 3.060046 2.506238 0.000000 4.463981 3.809107 3.640625 4.819494 4.773637 2.708096 2.174482 1.092061 3.490351 2.918764 3.240451 3.072054 5.846456 2.969996 3.240311 3.120594 4.241214 7.119907 3.993816 2.481368 2.865910 1.775428 0.000000 5.672223 4.748352 4.775381 5.323903 5.905443 3.411226 2.166474 1.093398 2.779103 4.341204 4.961400 4.780129 6.123198 4.094297 4.702754 4.284239 5.955564 7.561274 4.917546 2.497355 3.683230 1.770266 1.773671 0.000000 8.637260 3.566522 4.500029 3.149822 4.672357 2.722021 2.171365 3.488223 1.092937 5.173746 6.902700 5.945970 3.086376 5.509762 7.138177 6.513369 7.951267 4.585041 8.293005 2.477359 3.322696 3.806174 4.323250 3.775918 0.000000 8.048495 4.639414 5.197751 4.523205 5.861288 3.422763 2.170474 2.784730 1.094189 5.455199 6.840082 6.191422 4.779918 5.443358 6.800880 6.153112 7.903233 6.288717 7.461508 2.500363 3.909494 3.147372 3.782261 2.575736 1.773714 0.000000 8.271611 4.162981 5.175144 4.373778 5.031415 2.740161 2.169656 2.807371 1.094973 5.501226 6.660654 5.925395 4.391094 5.895612 6.964642 6.620327 7.478031 5.848883 7.590265 3.060765 2.828887 2.626090 3.810397 3.146761 1.774109 1.773699 0.000000 4.961941 3.003805 2.662919 4.507778 2.862341 3.396905 4.365420 4.414109 5.754612 2.143059 2.153937 1.083757 5.619838 3.395607 3.398949 3.858214 2.701223 6.223519 5.454989 4.470713 3.335049 4.674366 3.682911 5.371682 6.059062 6.534050 5.992763 0.000000 9.509872 2.691918 4.149603 2.101800 3.010479 3.001774 3.783057 5.189217 3.596905 5.284044 7.132552 5.854203 1.093117 6.160320 7.799183 7.371714 7.991688 2.170115 9.489552 4.020837 3.403676 5.368762 5.648535 5.910625 2.838093 4.557030 3.786772 5.521683 0.000000 9.902955 3.419773 4.379839 2.039470 4.204764 3.838063 4.091592 5.618970 3.745128 5.600778 7.776513 6.514581 1.090500 6.160748 8.183058 7.465261 8.866223 2.168046 9.996903 3.924376 4.558068 6.060963 6.115080 6.094561 2.736027 4.400381 4.310272 6.422134 1.771177 0.000000 4.918086 3.942343 2.583186 4.218494 5.166656 4.170814 3.795254 4.045537 5.045344 2.144539 3.908757 3.398603 5.627492 1.083050 3.418109 2.164354 5.414397 6.540218 5.632587 2.904335 4.954043 5.074455 3.516701 4.235735 5.271473 5.211849 5.927717 4.280338 6.081576 5.773520 0.000000 2.858215 5.808102 4.513769 6.481988 6.823908 5.643702 5.141002 4.591436 6.470992 3.370930 3.413123 3.858346 7.878088 2.142388 2.150209 1.083680 4.704070 8.858050 3.756241 4.564914 6.129050 5.469173 3.744928 4.557016 7.026736 6.469608 7.169930 4.941892 8.147555 8.070514 2.489933 0.000000 3.157835 5.992650 5.576103 7.501500 6.031126 5.565139 5.958974 5.050873 7.311473 4.420267 2.160415 3.208809 8.595646 4.852362 2.915967 4.227721 1.093762 9.443772 3.066466 6.262046 5.189821 4.988988 4.120790 5.709604 8.032262 7.807532 7.332721 3.416785 8.319226 9.248381 5.917391 4.998674 0.000000 4.256403 5.244806 4.886173 6.793608 4.944535 5.248557 6.027372 5.536249 7.410641 3.976679 2.151210 2.588049 7.850234 4.809584 3.450175 4.584056 1.091469 8.461945 4.649931 6.279036 4.887211 5.538345 4.649618 6.394169 7.929463 8.094003 7.465495 2.320028 7.617559 8.648476 5.866524 5.547042 1.767154 0.000000 3.019140 6.396212 5.644959 7.834382 6.355146 6.389637 6.878599 6.188289 8.345206 4.460526 2.156490 3.264330 9.050055 4.839547 2.846948 4.167569 1.092961 9.705332 3.841392 6.951059 6.187660 6.348934 5.154705 6.837057 8.937366 8.862779 8.525971 3.510591 8.944802 9.755487 5.905801 4.914585 1.757192 1.772746 0.000000 10.206337 3.370566 4.391289 2.740285 2.997876 4.598762 5.652031 6.993446 5.886664 5.708533 7.612557 6.217388 2.160326 6.739286 8.420236 8.031189 8.399882 1.092344 10.582388 5.606590 4.992516 7.290163 7.133839 7.805555 5.153514 6.818098 6.193984 5.703754 2.513180 3.075691 6.677321 8.877574 8.994711 7.864140 9.182290 0.000000 11.424643 4.459741 5.569858 3.386956 4.429254 5.331218 6.097482 7.564662 5.892830 6.916699 8.957634 7.580988 2.141050 7.778558 9.642344 9.111812 9.831289 1.094541 11.657483 6.062583 5.781882 7.843318 7.927952 8.235232 4.949449 6.709682 6.182327 7.171478 2.508195 2.500106 7.541645 9.860426 10.332007 9.361891 10.674629 1.775124 0.000000 10.563269 3.969417 4.599001 2.683823 4.192965 5.178080 5.855945 7.310763 5.973315 5.992588 8.210288 6.834380 2.156536 6.727774 8.766736 8.105537 9.228655 1.093117 11.030461 5.528487 5.837327 7.808454 7.500515 7.937794 5.093589 6.708418 6.524179 6.572742 3.075634 2.510960 6.385001 8.794610 9.853671 8.860572 9.965984 1.778073 1.774341 0.000000 2.391374 8.338828 7.623045 9.530452 8.930318 7.566107 7.179715 5.829228 8.355285 6.288117 4.487394 5.738877 10.724047 5.818250 3.746654 4.581473 4.446562 11.843288 1.092123 7.282931 7.443126 5.957478 5.021126 5.781871 9.283991 8.353347 8.517673 6.481332 10.560298 11.059440 6.592947 4.523890 3.803350 5.461220 4.471133 11.672849 12.745266 12.117036 0.000000 2.451270 6.937077 6.430975 8.257439 7.386672 6.134686 5.973548 4.668619 7.193703 5.163767 3.257350 4.413542 9.377052 5.044733 3.009505 4.064594 3.081044 10.464951 1.090558 6.237819 5.883159 4.653033 3.822707 4.907469 8.098495 7.380697 7.254291 5.001798 9.119945 9.809435 5.951894 4.417081 2.274093 3.977946 3.449202 10.224809 11.335225 10.836247 1.778120 0.000000 2.438721 6.958237 6.298253 8.027130 7.739990 6.085872 5.524952 4.177627 6.665688 5.053537 3.798981 4.775994 9.192582 4.500971 2.956715 3.431617 4.265515 10.391064 1.090913 5.595780 6.080632 4.451409 3.424234 4.046458 7.592062 6.613996 6.908233 5.609669 9.055406 9.442286 5.177476 3.408424 3.748477 5.221818 4.635134 10.327362 11.267585 10.658768 1.780820 1.788310 0.000000 C13H22NO3PS 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.1664,-.4784;-2.1168,-.5754,.2783;-1.0526,-1.0612,-.8633;-3.3121,-.3051,-.7551;-2.3849,-1.5741,1.3528;-1.6102,.8601,.8802;-1.2377,2.0536,.0896;.1492,2.5374,.5112;-2.302,3.1419,.232;.3239,-.8853,-.7338;2.3873,-1.1213,.5156;1.0072,-1.3174,.3974;-4.6507,.0164,-.2517;.9878,-.2772,-1.7897;3.0627,-.4757,-.541;2.3604,-.0778,-1.6838;3.0968,-1.6012,1.7547;-5.543,-1.2039,-.3199;4.8654,1.3463,.5616;-1.1959,1.7389,-.9569;-1.3892,.8777,1.8676;.145,2.8362,1.5653;.8966,1.7525,.3766;.4465,3.4052,-.0837;-3.2766,2.7759,-.1009;-2.039,4.018,-.3684;-2.3904,3.4567,1.277;.4631,-1.8124,1.1933;-4.5753,.4062,.7667;-5.0098,.8157,-.9008;.4341,.0453,-2.6628;2.8915,.4084,-2.4936;3.5122,-.7658,2.3255;2.412,-2.1463,2.4068;3.9315,-2.2596,1.5006;-5.1727,-1.9964,.3344;-6.5535,-.932,.0008;-5.5964,-1.5854,-1.3428;5.91,1.6558,.6367;4.4799,1.1452,1.5617;4.2865,2.1411,.089; 0.6424327 0.1615863 0.1478481 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= 566 RedAO= T EigKep= 1.65D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.46D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02978570300 -1529.02978570 1 1.524456048866e+03 -7.289032962693e+03 2.390648068692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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. PT724.500S 2024-09-21T07:20:38.000 -88.84290 -77.19264 -19.16740 -19.15438 -19.09327 -14.32205 -10.24832 -10.23059 -10.21455 -10.20464 -10.19784 -10.18797 -10.18515 -10.17945 -10.17909 -10.16260 -10.15848 -10.15662 -10.15551 -7.92888 -6.67328 -5.89295 -5.88933 -5.88237 -4.83601 -4.83532 -4.83354 -1.09807 -1.04845 -0.98336 -0.91327 -0.87459 -0.79890 -0.78030 -0.77328 -0.76235 -0.73838 -0.69623 -0.68778 -0.66886 -0.63665 -0.61472 -0.60415 -0.59855 -0.57487 -0.54468 -0.52370 -0.49791 -0.48341 -0.47788 -0.47067 -0.45143 -0.44962 -0.44118 -0.43607 -0.43089 -0.42557 -0.42106 -0.41935 -0.41368 -0.40582 -0.40089 -0.39301 -0.38676 -0.38262 -0.37880 -0.37361 -0.37172 -0.36023 -0.35223 -0.34704 -0.34353 -0.34160 -0.32905 -0.32084 -0.30904 -0.30526 -0.26814 -0.26039 -0.24811 -0.23085 -0.02954 -0.02279 0.00191 0.00986 0.01446 0.01655 0.02348 0.02438 0.03108 0.03573 0.03880 0.04475 0.04908 0.05198 0.05384 0.05770 0.06295 0.06511 0.06598 0.07407 0.07641 0.07730 0.08111 0.08263 0.08551 0.08844 0.08963 0.09657 0.09759 0.10181 0.10368 0.10868 0.11219 0.11338 0.11901 0.12359 0.12404 0.12515 0.12801 0.13239 0.13324 0.13854 0.14134 0.14570 0.14723 0.15198 0.15644 0.15856 0.16090 0.16312 0.16479 0.16996 0.17057 0.17439 0.17957 0.18287 0.18680 0.18935 0.19154 0.19523 0.19736 0.20307 0.20449 0.20621 0.21057 0.21357 0.21728 0.22177 0.22362 0.22415 0.22779 0.23435 0.23518 0.23937 0.24043 0.24521 0.24711 0.24962 0.25244 0.25465 0.25957 0.26394 0.26515 0.26993 0.27865 0.27900 0.28087 0.28544 0.28636 0.29120 0.29374 0.29631 0.29954 0.30559 0.30814 0.31196 0.31762 0.32228 0.32825 0.32959 0.33209 0.33525 0.34388 0.34496 0.34903 0.35054 0.35645 0.36408 0.36997 0.37847 0.38151 0.38819 0.39033 0.39524 0.40276 0.40972 0.41774 0.41906 0.42959 0.43731 0.43887 0.44439 0.45018 0.46079 0.46234 0.48148 0.48497 0.49352 0.50678 0.51072 0.51390 0.52324 0.52855 0.53383 0.54221 0.55132 0.55377 0.56425 0.56780 0.57360 0.57591 0.58020 0.58610 0.58773 0.59998 0.60771 0.61303 0.61740 0.62946 0.63302 0.63921 0.64778 0.65082 0.65814 0.66122 0.66932 0.67193 0.67413 0.68236 0.68385 0.69230 0.69605 0.69822 0.70893 0.71513 0.71999 0.72118 0.72629 0.72892 0.73725 0.74182 0.74645 0.75501 0.75800 0.76714 0.77214 0.77700 0.78310 0.79530 0.80037 0.80377 0.80791 0.81651 0.83571 0.84564 0.85404 0.86231 0.87102 0.87842 0.89185 0.90195 0.91439 0.91696 0.93046 0.93635 0.94363 0.95345 0.96702 0.97110 0.98068 0.99359 0.99518 1.00724 1.01103 1.01975 1.02477 1.03486 1.04314 1.05177 1.05661 1.06703 1.07200 1.08310 1.09472 1.11190 1.11388 1.12104 1.13263 1.13759 1.14217 1.15981 1.16809 1.19275 1.19732 1.20809 1.21627 1.23191 1.24274 1.24936 1.26159 1.28277 1.30490 1.31294 1.32322 1.35756 1.36294 1.37393 1.38287 1.39634 1.41133 1.43912 1.44484 1.45921 1.46368 1.47154 1.47589 1.48045 1.48574 1.48935 1.50451 1.51209 1.52460 1.52852 1.54682 1.56054 1.56159 1.57086 1.57348 1.57493 1.58134 1.59452 1.59959 1.60629 1.60847 1.61207 1.61719 1.62940 1.63190 1.63950 1.64833 1.65093 1.65775 1.67131 1.67606 1.68201 1.69024 1.69827 1.70089 1.70833 1.72486 1.74320 1.75705 1.76233 1.76538 1.77497 1.78375 1.78913 1.80140 1.80366 1.81416 1.81964 1.83525 1.84055 1.86217 1.86967 1.88275 1.89417 1.89629 1.90492 1.91946 1.92345 1.92757 1.94601 1.95683 1.96589 1.97255 1.98401 1.98742 1.99053 2.01673 2.03201 2.03527 2.04983 2.06396 2.06787 2.07031 2.08446 2.10594 2.11887 2.13715 2.14382 2.16802 2.17337 2.18071 2.19283 2.20636 2.21612 2.22511 2.23271 2.26680 2.28685 2.29535 2.30784 2.31823 2.32565 2.35580 2.36911 2.37285 2.40051 2.41173 2.42205 2.45629 2.46129 2.46783 2.47209 2.48512 2.49141 2.50049 2.51053 2.51415 2.53411 2.53786 2.55514 2.55890 2.56902 2.57780 2.58030 2.58439 2.58901 2.60121 2.60241 2.61149 2.62682 2.63179 2.64121 2.65501 2.65797 2.66525 2.68927 2.69387 2.70855 2.71583 2.73182 2.74088 2.74250 2.76637 2.78140 2.78473 2.78562 2.79690 2.79959 2.81906 2.83485 2.85575 2.86106 2.86776 2.87604 2.88902 2.89330 2.90174 2.91317 2.92521 2.93090 2.94122 2.95744 2.97447 2.98208 2.98834 2.99919 3.01160 3.04323 3.06598 3.08075 3.09548 3.12374 3.13141 3.16412 3.17329 3.19537 3.20265 3.22702 3.24464 3.28859 3.30205 3.33785 3.36824 3.39646 3.43444 3.45419 3.56556 3.58737 3.60010 3.65898 3.69315 3.74953 3.75064 3.78219 3.80506 3.80933 3.81479 3.81846 3.82115 3.82952 3.85108 3.85662 3.89962 3.98889 4.00227 4.07464 4.10881 4.16255 4.17656 4.23756 4.32114 4.33875 4.42397 4.81705 4.84586 5.06453 5.07459 5.10907 5.13390 5.15070 5.18519 5.30271 5.47240 5.65740 7.33218 8.00467 14.01639 14.05251 14.16537 17.41286 17.45437 17.54940 23.57466 23.81207 23.86330 23.91759 23.92636 23.93403 23.97739 23.98042 23.99013 24.00177 24.04602 24.09360 24.17699 35.56285 49.92658 49.95917 49.97004 163.44303 189.18230 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 P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.039263 0.586074 -0.226162 -0.172896 -0.310433 -0.487328 0.145457 -0.761066 -0.491963 -0.114358 -0.134659 -0.058013 -0.122714 -0.222678 1.036174 -0.856630 -0.476229 -0.568574 -0.760549 0.184348 0.354449 0.156423 0.182404 0.162434 0.159713 0.154910 0.159246 0.181849 0.200106 0.191522 0.165949 0.178277 0.173552 0.160074 0.190050 0.162722 0.162045 0.164762 0.203716 0.191725 0.195533 -0.00000 -0.2381 7.1851 0.9741 7.2547 -124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598 4.3272 -3.5023 -0.8249 -5.2527 10.5487 2.2598 -160.6419 23.2905 -0.7752 8.0490 61.1247 24.5244 5.7282 16.0785 -2.6341 -14.6332 -7367.0479 -1694.6363 -805.7029 182.5024 237.5510 -6.9496 -3.9223 24.8410 8.2461 -1592.3344 -1486.7493 -430.4830 34.9916 39.1043 -23.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Fenamiphos CONF603 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0297857 RMSD=4.935e-09 Dipole=0.8589795,-2.2975892,-1.4593949 Quadrupole=3.6101111,1.1423079,-4.7524189,3.0092424,-7.1796463,-3.0447993 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.6877649213 -0.8573093044 -0.7574022768 0 1.9540416974 0.7232930228 0.8109123377 0 0.7114823481 1.5293362078 0.1196101195 0 3.091069757 1.4752157052 -0.0326510162 0 2.0379487002 0.8509908111 2.2943552057 0 1.890069404 -0.8392024155 0.3269836187 0 1.7795604295 -1.3149385173 -1.069268845 0 0.6056966102 -2.2859842894 -1.1902277658 0 3.0989760945 -1.9367345546 -1.5275718644 0 -0.5562663108 0.9710416569 -0.0340856371 0 -2.5019467711 -0.1609611679 0.8644329164 0 -1.2351669411 0.4060034073 1.0398231113 0 4.5032356336 1.260319062 0.2961547897 0 -1.1213567199 1.0191485408 -1.3004472398 0 -3.0684457103 -0.1428463331 -0.4271764647 0 -2.3811303141 0.4594236296 -1.4865822951 0 -3.209815768 -0.7652316902 2.0488671735 0 5.0375339492 2.4264289456 1.0989481735 0 -4.237856372 -2.6314919429 -0.9005827333 0 1.5727193883 -0.4364765976 -1.6869243324 0 1.7618074695 -1.5282113206 1.0570947063 0 0.7728492897 -3.1670204663 -0.5607727201 0 -0.3289617311 -1.8124852099 -0.8823155493 0 0.4983038589 -2.6260280386 -2.2238407872 0 3.9139930671 -1.2122124792 -1.4545878807 0 3.0262376011 -2.2707568463 -2.5669893152 0 3.3504783933 -2.8025712658 -0.9062520012 0 -0.7766984812 0.407720246 2.0218279633 0 4.6146640565 0.3146032739 0.8329137806 0 5.0049643378 1.1703749194 -0.6678825195 0 -0.5750030239 1.4701423428 -2.1196535128 0 -2.8304942957 0.4761701252 -2.4725608722 0 -3.3451578094 -1.8435263769 1.9252647492 0 -2.6407326681 -0.6008305394 2.9656126951 0 -4.2050434191 -0.3317880753 2.1761980452 0 4.5272283195 2.5052419036 2.0615444183 0 6.1065169957 2.2800220833 1.2829622536 0 4.90683211 3.3633418329 0.5512100524 0 -5.1559087646 -3.1701551303 -1.145030259 0 -3.838801228 -3.0144405872 0.0393231322 0 -3.511684472 -2.7734305321 -1.7022172934 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; 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 Fenamiphos CONF603 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 585 A 566 A 566 888 585 81 81 1844.9436496607 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 -0.0457860536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.005106 0.000000 5.968006 1.634490 0.000000 8.153294 1.603066 2.385068 0.000000 7.580682 1.491291 2.636130 2.629388 0.000000 6.666643 1.636970 2.653685 2.632161 2.597917 0.000000 6.490992 2.778473 3.262533 3.252629 4.008988 1.479209 0.000000 5.499926 3.857246 4.035286 4.654427 4.902477 2.458602 1.528240 0.000000 7.898839 3.722248 4.519622 3.725085 4.848125 2.470912 1.528898 2.540122 0.000000 4.575515 2.660272 1.393737 3.682018 3.487979 3.064623 3.428323 3.646236 4.903719 0.000000 2.809457 4.543193 3.706480 5.896072 4.866146 4.476457 4.837579 4.288916 6.343926 2.423724 0.000000 4.092238 3.213118 2.428603 4.583638 3.533433 3.438863 4.061833 3.950785 5.555604 1.390487 1.398907 0.000000 9.490460 2.655515 3.805382 1.465778 3.199687 3.352250 3.989328 5.475072 3.939426 5.078514 7.170464 5.849116 0.000000 4.066357 3.742118 2.374058 4.422651 4.788746 3.894957 3.730513 3.730786 5.157523 1.387557 2.825844 2.421934 5.851781 0.000000 1.800472 5.244849 4.169296 6.380706 5.871091 5.063649 5.028841 4.321413 6.516594 2.776025 1.410498 2.411272 7.734497 2.429813 0.000000 2.754279 4.913433 3.645383 5.752454 5.828986 4.818568 4.542451 4.067705 5.981206 2.387808 2.434491 2.774673 7.156401 1.391031 1.399097 0.000000 3.173005 5.514858 4.935955 7.003819 5.496496 5.383232 5.909215 5.230923 7.346032 3.794030 1.506355 2.507828 8.164926 4.331695 2.556979 3.832219 0.000000 10.431223 3.534340 4.525329 2.444186 3.592842 4.600740 5.414184 6.862095 5.449203 5.890036 7.974544 6.590326 1.513197 6.757919 8.639279 8.098806 8.894258 0.000000 1.835931 7.247303 6.545933 8.445798 7.856274 6.501592 6.162067 4.864491 7.396277 5.223329 3.497454 4.691236 9.642876 4.816600 2.790160 3.653024 3.638550 10.752374 0.000000 6.343089 2.780227 2.805301 2.948996 4.210059 2.078154 1.093607 2.145348 2.146072 3.040652 4.815417 4.003642 3.924238 3.086463 4.818049 4.059027 6.077570 5.287935 6.260928 0.000000 6.733461 2.273067 3.366104 3.460500 2.695862 1.012051 2.137106 2.638422 2.938607 3.579163 4.481751 3.566979 3.983762 4.512170 5.239622 5.252135 5.126674 5.135301 6.406691 2.959270 0.000000 5.932262 4.290836 4.745783 5.215689 5.088875 2.730390 2.168466 1.095618 2.803421 4.378071 4.668179 4.400061 5.852473 4.653939 4.890708 4.894467 5.332957 7.226955 5.050686 3.060046 2.506238 0.000000 4.463981 3.809107 3.640625 4.819494 4.773637 2.708096 2.174482 1.092061 3.490351 2.918764 3.240451 3.072054 5.846456 2.969996 3.240311 3.120594 4.241214 7.119907 3.993816 2.481368 2.865910 1.775428 0.000000 5.672223 4.748352 4.775381 5.323903 5.905443 3.411226 2.166474 1.093398 2.779103 4.341204 4.961400 4.780129 6.123198 4.094297 4.702754 4.284239 5.955564 7.561274 4.917546 2.497355 3.683230 1.770266 1.773671 0.000000 8.637260 3.566522 4.500029 3.149822 4.672357 2.722021 2.171365 3.488223 1.092937 5.173746 6.902700 5.945970 3.086376 5.509762 7.138177 6.513369 7.951267 4.585041 8.293005 2.477359 3.322696 3.806174 4.323250 3.775918 0.000000 8.048495 4.639414 5.197751 4.523205 5.861288 3.422763 2.170474 2.784730 1.094189 5.455199 6.840082 6.191422 4.779918 5.443358 6.800880 6.153112 7.903233 6.288717 7.461508 2.500363 3.909494 3.147372 3.782261 2.575736 1.773714 0.000000 8.271611 4.162981 5.175144 4.373778 5.031415 2.740161 2.169656 2.807371 1.094973 5.501226 6.660654 5.925395 4.391094 5.895612 6.964642 6.620327 7.478031 5.848883 7.590265 3.060765 2.828887 2.626090 3.810397 3.146761 1.774109 1.773699 0.000000 4.961941 3.003805 2.662919 4.507778 2.862341 3.396905 4.365420 4.414109 5.754612 2.143059 2.153937 1.083757 5.619838 3.395607 3.398949 3.858214 2.701223 6.223519 5.454989 4.470713 3.335049 4.674366 3.682911 5.371682 6.059062 6.534050 5.992763 0.000000 9.509872 2.691918 4.149603 2.101800 3.010479 3.001774 3.783057 5.189217 3.596905 5.284044 7.132552 5.854203 1.093117 6.160320 7.799183 7.371714 7.991688 2.170115 9.489552 4.020837 3.403676 5.368762 5.648535 5.910625 2.838093 4.557030 3.786772 5.521683 0.000000 9.902955 3.419773 4.379839 2.039470 4.204764 3.838063 4.091592 5.618970 3.745128 5.600778 7.776513 6.514581 1.090500 6.160748 8.183058 7.465261 8.866223 2.168046 9.996903 3.924376 4.558068 6.060963 6.115080 6.094561 2.736027 4.400381 4.310272 6.422134 1.771177 0.000000 4.918086 3.942343 2.583186 4.218494 5.166656 4.170814 3.795254 4.045537 5.045344 2.144539 3.908757 3.398603 5.627492 1.083050 3.418109 2.164354 5.414397 6.540218 5.632587 2.904335 4.954043 5.074455 3.516701 4.235735 5.271473 5.211849 5.927717 4.280338 6.081576 5.773520 0.000000 2.858215 5.808102 4.513769 6.481988 6.823908 5.643702 5.141002 4.591436 6.470992 3.370930 3.413123 3.858346 7.878088 2.142388 2.150209 1.083680 4.704070 8.858050 3.756241 4.564914 6.129050 5.469173 3.744928 4.557016 7.026736 6.469608 7.169930 4.941892 8.147555 8.070514 2.489933 0.000000 3.157835 5.992650 5.576103 7.501500 6.031126 5.565139 5.958974 5.050873 7.311473 4.420267 2.160415 3.208809 8.595646 4.852362 2.915967 4.227721 1.093762 9.443772 3.066466 6.262046 5.189821 4.988988 4.120790 5.709604 8.032262 7.807532 7.332721 3.416785 8.319226 9.248381 5.917391 4.998674 0.000000 4.256403 5.244806 4.886173 6.793608 4.944535 5.248557 6.027372 5.536249 7.410641 3.976679 2.151210 2.588049 7.850234 4.809584 3.450175 4.584056 1.091469 8.461945 4.649931 6.279036 4.887211 5.538345 4.649618 6.394169 7.929463 8.094003 7.465495 2.320028 7.617559 8.648476 5.866524 5.547042 1.767154 0.000000 3.019140 6.396212 5.644959 7.834382 6.355146 6.389637 6.878599 6.188289 8.345206 4.460526 2.156490 3.264330 9.050055 4.839547 2.846948 4.167569 1.092961 9.705332 3.841392 6.951059 6.187660 6.348934 5.154705 6.837057 8.937366 8.862779 8.525971 3.510591 8.944802 9.755487 5.905801 4.914585 1.757192 1.772746 0.000000 10.206337 3.370566 4.391289 2.740285 2.997876 4.598762 5.652031 6.993446 5.886664 5.708533 7.612557 6.217388 2.160326 6.739286 8.420236 8.031189 8.399882 1.092344 10.582388 5.606590 4.992516 7.290163 7.133839 7.805555 5.153514 6.818098 6.193984 5.703754 2.513180 3.075691 6.677321 8.877574 8.994711 7.864140 9.182290 0.000000 11.424643 4.459741 5.569858 3.386956 4.429254 5.331218 6.097482 7.564662 5.892830 6.916699 8.957634 7.580988 2.141050 7.778558 9.642344 9.111812 9.831289 1.094541 11.657483 6.062583 5.781882 7.843318 7.927952 8.235232 4.949449 6.709682 6.182327 7.171478 2.508195 2.500106 7.541645 9.860426 10.332007 9.361891 10.674629 1.775124 0.000000 10.563269 3.969417 4.599001 2.683823 4.192965 5.178080 5.855945 7.310763 5.973315 5.992588 8.210288 6.834380 2.156536 6.727774 8.766736 8.105537 9.228655 1.093117 11.030461 5.528487 5.837327 7.808454 7.500515 7.937794 5.093589 6.708418 6.524179 6.572742 3.075634 2.510960 6.385001 8.794610 9.853671 8.860572 9.965984 1.778073 1.774341 0.000000 2.391374 8.338828 7.623045 9.530452 8.930318 7.566107 7.179715 5.829228 8.355285 6.288117 4.487394 5.738877 10.724047 5.818250 3.746654 4.581473 4.446562 11.843288 1.092123 7.282931 7.443126 5.957478 5.021126 5.781871 9.283991 8.353347 8.517673 6.481332 10.560298 11.059440 6.592947 4.523890 3.803350 5.461220 4.471133 11.672849 12.745266 12.117036 0.000000 2.451270 6.937077 6.430975 8.257439 7.386672 6.134686 5.973548 4.668619 7.193703 5.163767 3.257350 4.413542 9.377052 5.044733 3.009505 4.064594 3.081044 10.464951 1.090558 6.237819 5.883159 4.653033 3.822707 4.907469 8.098495 7.380697 7.254291 5.001798 9.119945 9.809435 5.951894 4.417081 2.274093 3.977946 3.449202 10.224809 11.335225 10.836247 1.778120 0.000000 2.438721 6.958237 6.298253 8.027130 7.739990 6.085872 5.524952 4.177627 6.665688 5.053537 3.798981 4.775994 9.192582 4.500971 2.956715 3.431617 4.265515 10.391064 1.090913 5.595780 6.080632 4.451409 3.424234 4.046458 7.592062 6.613996 6.908233 5.609669 9.055406 9.442286 5.177476 3.408424 3.748477 5.221818 4.635134 10.327362 11.267585 10.658768 1.780820 1.788310 0.000000 C13H22NO3PS 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.1664,-.4784;-2.1168,-.5754,.2783;-1.0526,-1.0612,-.8633;-3.3121,-.3051,-.7551;-2.3849,-1.5741,1.3528;-1.6102,.8601,.8802;-1.2377,2.0536,.0896;.1492,2.5374,.5112;-2.302,3.1419,.232;.3239,-.8853,-.7338;2.3873,-1.1213,.5156;1.0072,-1.3174,.3974;-4.6507,.0164,-.2517;.9878,-.2772,-1.7897;3.0627,-.4757,-.541;2.3604,-.0778,-1.6838;3.0968,-1.6012,1.7547;-5.543,-1.2039,-.3199;4.8654,1.3463,.5616;-1.1959,1.7389,-.9569;-1.3892,.8777,1.8676;.145,2.8362,1.5653;.8966,1.7525,.3766;.4465,3.4052,-.0837;-3.2766,2.7759,-.1009;-2.039,4.018,-.3684;-2.3904,3.4567,1.277;.4631,-1.8124,1.1933;-4.5753,.4062,.7667;-5.0098,.8157,-.9008;.4341,.0453,-2.6628;2.8915,.4084,-2.4936;3.5122,-.7658,2.3255;2.412,-2.1463,2.4068;3.9315,-2.2596,1.5006;-5.1727,-1.9964,.3344;-6.5535,-.932,.0008;-5.5964,-1.5854,-1.3428;5.91,1.6558,.6367;4.4799,1.1452,1.5617;4.2865,2.1411,.089; 0.6424327 0.1615863 0.1478481 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= 566 RedAO= T EigKep= 1.65D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.46D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02978570300 -1529.02978570310 -0.000000000103 -1529.02978570 2 1.524456048796e+03 -7.289032962716e+03 2.390648068785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5084 275.01 0.0169 0.000 80 82 0.12200 81 82 0.68891 -1528.86410444 2 Singlet-A 4.8084 257.85 0.0029 0.000 79 82 0.12857 81 83 0.68878 3 Singlet-A 5.0982 243.19 0.0108 0.000 78 82 -0.12538 79 82 -0.36810 79 83 0.14802 80 82 0.22628 80 83 0.50499 81 83 0.11579 4 Singlet-A 5.4236 228.60 0.2012 0.000 78 82 0.11061 79 82 0.12865 79 83 0.16018 80 82 0.61054 80 83 -0.21458 81 82 -0.10363 5 Singlet-A 5.5960 221.56 0.0065 0.000 81 84 0.46465 81 85 0.47989 81 88 0.13975 6 Singlet-A 5.7255 216.55 0.0050 0.000 79 82 0.11006 81 84 0.25604 81 85 -0.16396 81 86 0.56274 81 87 -0.12009 81 89 0.13264 81 97 0.11131 7 Singlet-A 5.7751 214.69 0.0035 0.000 78 82 0.59586 79 82 -0.30263 79 83 -0.17598 8 Singlet-A 5.9104 209.77 0.1973 0.000 78 83 0.51002 79 82 0.20551 79 83 -0.36055 80 83 0.22018 9 Singlet-A 5.9718 207.62 0.0062 0.000 80 84 -0.13722 81 84 0.41102 81 85 -0.29589 81 86 -0.22111 81 87 0.19563 81 88 -0.34080 10 Singlet-A 6.1117 202.86 0.0250 0.000 78 82 0.10280 79 82 0.10540 80 84 0.13233 81 84 -0.12535 81 85 0.11403 81 86 0.18010 81 87 0.54734 81 89 -0.10645 81 90 -0.20658 PT24771.800S 2024-09-21T09:03:15.000 -88.84290 -77.19264 -19.16740 -19.15438 -19.09327 -14.32205 -10.24832 -10.23059 -10.21455 -10.20464 -10.19784 -10.18797 -10.18515 -10.17945 -10.17909 -10.16260 -10.15848 -10.15662 -10.15551 -7.92888 -6.67328 -5.89295 -5.88933 -5.88237 -4.83601 -4.83532 -4.83354 -1.09807 -1.04845 -0.98336 -0.91327 -0.87459 -0.79890 -0.78030 -0.77328 -0.76235 -0.73838 -0.69623 -0.68778 -0.66886 -0.63665 -0.61472 -0.60415 -0.59855 -0.57487 -0.54468 -0.52370 -0.49791 -0.48341 -0.47788 -0.47067 -0.45143 -0.44962 -0.44118 -0.43607 -0.43089 -0.42557 -0.42106 -0.41935 -0.41368 -0.40582 -0.40089 -0.39301 -0.38676 -0.38262 -0.37880 -0.37361 -0.37172 -0.36023 -0.35223 -0.34704 -0.34353 -0.34160 -0.32905 -0.32084 -0.30904 -0.30526 -0.26814 -0.26039 -0.24811 -0.23085 -0.02954 -0.02279 0.00191 0.00986 0.01446 0.01655 0.02348 0.02438 0.03108 0.03573 0.03880 0.04475 0.04908 0.05198 0.05384 0.05770 0.06295 0.06511 0.06598 0.07407 0.07641 0.07730 0.08111 0.08263 0.08551 0.08844 0.08963 0.09657 0.09759 0.10181 0.10368 0.10868 0.11219 0.11338 0.11901 0.12359 0.12404 0.12515 0.12801 0.13239 0.13324 0.13854 0.14134 0.14570 0.14723 0.15198 0.15644 0.15856 0.16090 0.16312 0.16479 0.16996 0.17057 0.17439 0.17957 0.18287 0.18680 0.18935 0.19154 0.19523 0.19736 0.20307 0.20449 0.20621 0.21057 0.21357 0.21728 0.22177 0.22362 0.22415 0.22779 0.23435 0.23518 0.23937 0.24043 0.24521 0.24711 0.24962 0.25244 0.25465 0.25957 0.26394 0.26515 0.26993 0.27865 0.27900 0.28087 0.28544 0.28636 0.29120 0.29374 0.29631 0.29954 0.30559 0.30814 0.31196 0.31762 0.32228 0.32825 0.32959 0.33209 0.33525 0.34388 0.34496 0.34903 0.35054 0.35645 0.36408 0.36997 0.37847 0.38151 0.38819 0.39033 0.39524 0.40276 0.40972 0.41774 0.41906 0.42959 0.43731 0.43887 0.44439 0.45018 0.46079 0.46234 0.48148 0.48497 0.49352 0.50678 0.51072 0.51390 0.52324 0.52855 0.53383 0.54221 0.55132 0.55377 0.56425 0.56780 0.57360 0.57591 0.58020 0.58610 0.58773 0.59998 0.60771 0.61303 0.61740 0.62946 0.63302 0.63921 0.64778 0.65082 0.65814 0.66122 0.66932 0.67193 0.67413 0.68236 0.68385 0.69230 0.69605 0.69822 0.70893 0.71513 0.71999 0.72118 0.72629 0.72892 0.73725 0.74182 0.74645 0.75501 0.75800 0.76714 0.77214 0.77700 0.78310 0.79530 0.80037 0.80377 0.80791 0.81651 0.83571 0.84564 0.85404 0.86231 0.87102 0.87842 0.89185 0.90195 0.91439 0.91696 0.93046 0.93635 0.94363 0.95345 0.96702 0.97110 0.98068 0.99359 0.99518 1.00724 1.01103 1.01975 1.02477 1.03486 1.04314 1.05177 1.05661 1.06703 1.07200 1.08310 1.09472 1.11190 1.11388 1.12104 1.13263 1.13759 1.14217 1.15981 1.16809 1.19275 1.19732 1.20809 1.21627 1.23191 1.24274 1.24936 1.26159 1.28277 1.30490 1.31294 1.32322 1.35756 1.36294 1.37393 1.38287 1.39634 1.41133 1.43912 1.44484 1.45921 1.46368 1.47154 1.47589 1.48045 1.48574 1.48935 1.50451 1.51209 1.52460 1.52852 1.54682 1.56054 1.56159 1.57086 1.57348 1.57493 1.58134 1.59452 1.59959 1.60629 1.60847 1.61207 1.61719 1.62940 1.63190 1.63950 1.64833 1.65093 1.65775 1.67131 1.67606 1.68201 1.69024 1.69827 1.70089 1.70833 1.72486 1.74320 1.75705 1.76233 1.76538 1.77497 1.78375 1.78913 1.80140 1.80366 1.81416 1.81964 1.83525 1.84055 1.86217 1.86967 1.88275 1.89417 1.89629 1.90492 1.91946 1.92345 1.92757 1.94601 1.95683 1.96589 1.97255 1.98401 1.98742 1.99053 2.01673 2.03201 2.03527 2.04983 2.06396 2.06787 2.07031 2.08446 2.10594 2.11887 2.13715 2.14382 2.16802 2.17337 2.18071 2.19283 2.20636 2.21612 2.22511 2.23271 2.26680 2.28685 2.29535 2.30784 2.31823 2.32565 2.35580 2.36911 2.37285 2.40051 2.41173 2.42205 2.45629 2.46129 2.46783 2.47209 2.48512 2.49141 2.50049 2.51053 2.51415 2.53411 2.53786 2.55514 2.55890 2.56902 2.57780 2.58030 2.58439 2.58901 2.60121 2.60241 2.61149 2.62682 2.63179 2.64121 2.65501 2.65797 2.66525 2.68927 2.69387 2.70855 2.71583 2.73182 2.74088 2.74250 2.76637 2.78140 2.78473 2.78562 2.79690 2.79959 2.81906 2.83485 2.85575 2.86106 2.86776 2.87604 2.88902 2.89330 2.90174 2.91317 2.92521 2.93090 2.94122 2.95744 2.97447 2.98208 2.98834 2.99919 3.01160 3.04323 3.06598 3.08075 3.09548 3.12374 3.13141 3.16412 3.17329 3.19537 3.20265 3.22702 3.24464 3.28859 3.30205 3.33785 3.36824 3.39646 3.43444 3.45419 3.56556 3.58737 3.60010 3.65898 3.69315 3.74953 3.75064 3.78219 3.80506 3.80933 3.81479 3.81846 3.82115 3.82952 3.85108 3.85662 3.89962 3.98889 4.00227 4.07464 4.10881 4.16255 4.17656 4.23756 4.32114 4.33875 4.42397 4.81705 4.84586 5.06453 5.07459 5.10907 5.13390 5.15070 5.18519 5.30271 5.47240 5.65740 7.33218 8.00467 14.01639 14.05251 14.16537 17.41286 17.45437 17.54940 23.57466 23.81207 23.86330 23.91759 23.92636 23.93403 23.97739 23.98042 23.99013 24.00177 24.04602 24.09360 24.17699 35.56285 49.92658 49.95917 49.97004 163.44303 189.18230 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 P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.039263 0.586074 -0.226162 -0.172896 -0.310433 -0.487328 0.145457 -0.761066 -0.491963 -0.114358 -0.134659 -0.058013 -0.122714 -0.222678 1.036174 -0.856630 -0.476229 -0.568574 -0.760549 0.184348 0.354449 0.156423 0.182404 0.162434 0.159713 0.154910 0.159246 0.181849 0.200106 0.191522 0.165949 0.178277 0.173552 0.160074 0.190050 0.162722 0.162045 0.164762 0.203716 0.191725 0.195533 -0.00000 -0.2381 7.1851 0.9741 7.2547 -124.8899 -132.7195 -130.0421 -5.2527 10.5487 2.2598 4.3272 -3.5023 -0.8249 -5.2527 10.5487 2.2598 -160.6419 23.2905 -0.7752 8.0490 61.1247 24.5244 5.7282 16.0785 -2.6341 -14.6332 -7367.0480 -1694.6363 -805.7029 182.5023 237.5510 -6.9496 -3.9223 24.8410 8.2462 -1592.3344 -1486.7493 -430.4830 34.9916 39.1043 -23.5253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Fenamiphos CONF603 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0297857 RMSD=4.343e-09 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.6877649213 -0.8573093044 -0.7574022768 0 1.9540416974 0.7232930228 0.8109123377 0 0.7114823481 1.5293362078 0.1196101195 0 3.091069757 1.4752157052 -0.0326510162 0 2.0379487002 0.8509908111 2.2943552057 0 1.890069404 -0.8392024155 0.3269836187 0 1.7795604295 -1.3149385173 -1.069268845 0 0.6056966102 -2.2859842894 -1.1902277658 0 3.0989760945 -1.9367345546 -1.5275718644 0 -0.5562663108 0.9710416569 -0.0340856371 0 -2.5019467711 -0.1609611679 0.8644329164 0 -1.2351669411 0.4060034073 1.0398231113 0 4.5032356336 1.260319062 0.2961547897 0 -1.1213567199 1.0191485408 -1.3004472398 0 -3.0684457103 -0.1428463331 -0.4271764647 0 -2.3811303141 0.4594236296 -1.4865822951 0 -3.209815768 -0.7652316902 2.0488671735 0 5.0375339492 2.4264289456 1.0989481735 0 -4.237856372 -2.6314919429 -0.9005827333 0 1.5727193883 -0.4364765976 -1.6869243324 0 1.7618074695 -1.5282113206 1.0570947063 0 0.7728492897 -3.1670204663 -0.5607727201 0 -0.3289617311 -1.8124852099 -0.8823155493 0 0.4983038589 -2.6260280386 -2.2238407872 0 3.9139930671 -1.2122124792 -1.4545878807 0 3.0262376011 -2.2707568463 -2.5669893152 0 3.3504783933 -2.8025712658 -0.9062520012 0 -0.7766984812 0.407720246 2.0218279633 0 4.6146640565 0.3146032739 0.8329137806 0 5.0049643378 1.1703749194 -0.6678825195 0 -0.5750030239 1.4701423428 -2.1196535128 0 -2.8304942957 0.4761701252 -2.4725608722 0 -3.3451578094 -1.8435263769 1.9252647492 0 -2.6407326681 -0.6008305394 2.9656126951 0 -4.2050434191 -0.3317880753 2.1761980452 0 4.5272283195 2.5052419036 2.0615444183 0 6.1065169957 2.2800220833 1.2829622536 0 4.90683211 3.3633418329 0.5512100524 0 -5.1559087646 -3.1701551303 -1.145030259 0 -3.838801228 -3.0144405872 0.0393231322 0 -3.511684472 -2.7734305321 -1.7022172934 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6878,-.8573,-.7574;1.954,.7233,.8109;.7115,1.5293,.1196;3.0911,1.4752,-.0327;2.0379,.851,2.2944;1.8901,-.8392,.327;1.7796,-1.3149,-1.0693;.6057,-2.286,-1.1902;3.099,-1.9367,-1.5276;-.5563,.971,-.0341;-2.5019,-.161,.8644;-1.2352,.406,1.0398;4.5032,1.2603,.2962;-1.1214,1.0191,-1.3004;-3.0684,-.1428,-.4272;-2.3811,.4594,-1.4866;-3.2098,-.7652,2.0489;5.0375,2.4264,1.0989;-4.2379,-2.6315,-.9006;1.5727,-.4365,-1.6869;1.7618,-1.5282,1.0571;.7728,-3.167,-.5608;-.329,-1.8125,-.8823;.4983,-2.626,-2.2238;3.914,-1.2122,-1.4546;3.0262,-2.2708,-2.567;3.3505,-2.8026,-.9063;-.7767,.4077,2.0218;4.6147,.3146,.8329;5.005,1.1704,-.6679;-.575,1.4701,-2.1197;-2.8305,.4762,-2.4726;-3.3452,-1.8435,1.9253;-2.6407,-.6008,2.9656;-4.205,-.3318,2.1762;4.5272,2.5052,2.0615;6.1065,2.28,1.283;4.9068,3.3633,.5512;-5.1559,-3.1702,-1.145;-3.8388,-3.0144,.0393;-3.5117,-2.7734,-1.7022; 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 Fenamiphos CONF603 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1069 A 955 A 955 1372 1069 81 81 1844.9436496607 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 -0.0457860536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.005106 0.000000 5.968006 1.634490 0.000000 8.153294 1.603066 2.385068 0.000000 7.580682 1.491291 2.636130 2.629388 0.000000 6.666643 1.636970 2.653685 2.632161 2.597917 0.000000 6.490992 2.778473 3.262533 3.252629 4.008988 1.479209 0.000000 5.499926 3.857246 4.035286 4.654427 4.902477 2.458602 1.528240 0.000000 7.898839 3.722248 4.519622 3.725085 4.848125 2.470912 1.528898 2.540122 0.000000 4.575515 2.660272 1.393737 3.682018 3.487979 3.064623 3.428323 3.646236 4.903719 0.000000 2.809457 4.543193 3.706480 5.896072 4.866146 4.476457 4.837579 4.288916 6.343926 2.423724 0.000000 4.092238 3.213118 2.428603 4.583638 3.533433 3.438863 4.061833 3.950785 5.555604 1.390487 1.398907 0.000000 9.490460 2.655515 3.805382 1.465778 3.199687 3.352250 3.989328 5.475072 3.939426 5.078514 7.170464 5.849116 0.000000 4.066357 3.742118 2.374058 4.422651 4.788746 3.894957 3.730513 3.730786 5.157523 1.387557 2.825844 2.421934 5.851781 0.000000 1.800472 5.244849 4.169296 6.380706 5.871091 5.063649 5.028841 4.321413 6.516594 2.776025 1.410498 2.411272 7.734497 2.429813 0.000000 2.754279 4.913433 3.645383 5.752454 5.828986 4.818568 4.542451 4.067705 5.981206 2.387808 2.434491 2.774673 7.156401 1.391031 1.399097 0.000000 3.173005 5.514858 4.935955 7.003819 5.496496 5.383232 5.909215 5.230923 7.346032 3.794030 1.506355 2.507828 8.164926 4.331695 2.556979 3.832219 0.000000 10.431223 3.534340 4.525329 2.444186 3.592842 4.600740 5.414184 6.862095 5.449203 5.890036 7.974544 6.590326 1.513197 6.757919 8.639279 8.098806 8.894258 0.000000 1.835931 7.247303 6.545933 8.445798 7.856274 6.501592 6.162067 4.864491 7.396277 5.223329 3.497454 4.691236 9.642876 4.816600 2.790160 3.653024 3.638550 10.752374 0.000000 6.343089 2.780227 2.805301 2.948996 4.210059 2.078154 1.093607 2.145348 2.146072 3.040652 4.815417 4.003642 3.924238 3.086463 4.818049 4.059027 6.077570 5.287935 6.260928 0.000000 6.733461 2.273067 3.366104 3.460500 2.695862 1.012051 2.137106 2.638422 2.938607 3.579163 4.481751 3.566979 3.983762 4.512170 5.239622 5.252135 5.126674 5.135301 6.406691 2.959270 0.000000 5.932262 4.290836 4.745783 5.215689 5.088875 2.730390 2.168466 1.095618 2.803421 4.378071 4.668179 4.400061 5.852473 4.653939 4.890708 4.894467 5.332957 7.226955 5.050686 3.060046 2.506238 0.000000 4.463981 3.809107 3.640625 4.819494 4.773637 2.708096 2.174482 1.092061 3.490351 2.918764 3.240451 3.072054 5.846456 2.969996 3.240311 3.120594 4.241214 7.119907 3.993816 2.481368 2.865910 1.775428 0.000000 5.672223 4.748352 4.775381 5.323903 5.905443 3.411226 2.166474 1.093398 2.779103 4.341204 4.961400 4.780129 6.123198 4.094297 4.702754 4.284239 5.955564 7.561274 4.917546 2.497355 3.683230 1.770266 1.773671 0.000000 8.637260 3.566522 4.500029 3.149822 4.672357 2.722021 2.171365 3.488223 1.092937 5.173746 6.902700 5.945970 3.086376 5.509762 7.138177 6.513369 7.951267 4.585041 8.293005 2.477359 3.322696 3.806174 4.323250 3.775918 0.000000 8.048495 4.639414 5.197751 4.523205 5.861288 3.422763 2.170474 2.784730 1.094189 5.455199 6.840082 6.191422 4.779918 5.443358 6.800880 6.153112 7.903233 6.288717 7.461508 2.500363 3.909494 3.147372 3.782261 2.575736 1.773714 0.000000 8.271611 4.162981 5.175144 4.373778 5.031415 2.740161 2.169656 2.807371 1.094973 5.501226 6.660654 5.925395 4.391094 5.895612 6.964642 6.620327 7.478031 5.848883 7.590265 3.060765 2.828887 2.626090 3.810397 3.146761 1.774109 1.773699 0.000000 4.961941 3.003805 2.662919 4.507778 2.862341 3.396905 4.365420 4.414109 5.754612 2.143059 2.153937 1.083757 5.619838 3.395607 3.398949 3.858214 2.701223 6.223519 5.454989 4.470713 3.335049 4.674366 3.682911 5.371682 6.059062 6.534050 5.992763 0.000000 9.509872 2.691918 4.149603 2.101800 3.010479 3.001774 3.783057 5.189217 3.596905 5.284044 7.132552 5.854203 1.093117 6.160320 7.799183 7.371714 7.991688 2.170115 9.489552 4.020837 3.403676 5.368762 5.648535 5.910625 2.838093 4.557030 3.786772 5.521683 0.000000 9.902955 3.419773 4.379839 2.039470 4.204764 3.838063 4.091592 5.618970 3.745128 5.600778 7.776513 6.514581 1.090500 6.160748 8.183058 7.465261 8.866223 2.168046 9.996903 3.924376 4.558068 6.060963 6.115080 6.094561 2.736027 4.400381 4.310272 6.422134 1.771177 0.000000 4.918086 3.942343 2.583186 4.218494 5.166656 4.170814 3.795254 4.045537 5.045344 2.144539 3.908757 3.398603 5.627492 1.083050 3.418109 2.164354 5.414397 6.540218 5.632587 2.904335 4.954043 5.074455 3.516701 4.235735 5.271473 5.211849 5.927717 4.280338 6.081576 5.773520 0.000000 2.858215 5.808102 4.513769 6.481988 6.823908 5.643702 5.141002 4.591436 6.470992 3.370930 3.413123 3.858346 7.878088 2.142388 2.150209 1.083680 4.704070 8.858050 3.756241 4.564914 6.129050 5.469173 3.744928 4.557016 7.026736 6.469608 7.169930 4.941892 8.147555 8.070514 2.489933 0.000000 3.157835 5.992650 5.576103 7.501500 6.031126 5.565139 5.958974 5.050873 7.311473 4.420267 2.160415 3.208809 8.595646 4.852362 2.915967 4.227721 1.093762 9.443772 3.066466 6.262046 5.189821 4.988988 4.120790 5.709604 8.032262 7.807532 7.332721 3.416785 8.319226 9.248381 5.917391 4.998674 0.000000 4.256403 5.244806 4.886173 6.793608 4.944535 5.248557 6.027372 5.536249 7.410641 3.976679 2.151210 2.588049 7.850234 4.809584 3.450175 4.584056 1.091469 8.461945 4.649931 6.279036 4.887211 5.538345 4.649618 6.394169 7.929463 8.094003 7.465495 2.320028 7.617559 8.648476 5.866524 5.547042 1.767154 0.000000 3.019140 6.396212 5.644959 7.834382 6.355146 6.389637 6.878599 6.188289 8.345206 4.460526 2.156490 3.264330 9.050055 4.839547 2.846948 4.167569 1.092961 9.705332 3.841392 6.951059 6.187660 6.348934 5.154705 6.837057 8.937366 8.862779 8.525971 3.510591 8.944802 9.755487 5.905801 4.914585 1.757192 1.772746 0.000000 10.206337 3.370566 4.391289 2.740285 2.997876 4.598762 5.652031 6.993446 5.886664 5.708533 7.612557 6.217388 2.160326 6.739286 8.420236 8.031189 8.399882 1.092344 10.582388 5.606590 4.992516 7.290163 7.133839 7.805555 5.153514 6.818098 6.193984 5.703754 2.513180 3.075691 6.677321 8.877574 8.994711 7.864140 9.182290 0.000000 11.424643 4.459741 5.569858 3.386956 4.429254 5.331218 6.097482 7.564662 5.892830 6.916699 8.957634 7.580988 2.141050 7.778558 9.642344 9.111812 9.831289 1.094541 11.657483 6.062583 5.781882 7.843318 7.927952 8.235232 4.949449 6.709682 6.182327 7.171478 2.508195 2.500106 7.541645 9.860426 10.332007 9.361891 10.674629 1.775124 0.000000 10.563269 3.969417 4.599001 2.683823 4.192965 5.178080 5.855945 7.310763 5.973315 5.992588 8.210288 6.834380 2.156536 6.727774 8.766736 8.105537 9.228655 1.093117 11.030461 5.528487 5.837327 7.808454 7.500515 7.937794 5.093589 6.708418 6.524179 6.572742 3.075634 2.510960 6.385001 8.794610 9.853671 8.860572 9.965984 1.778073 1.774341 0.000000 2.391374 8.338828 7.623045 9.530452 8.930318 7.566107 7.179715 5.829228 8.355285 6.288117 4.487394 5.738877 10.724047 5.818250 3.746654 4.581473 4.446562 11.843288 1.092123 7.282931 7.443126 5.957478 5.021126 5.781871 9.283991 8.353347 8.517673 6.481332 10.560298 11.059440 6.592947 4.523890 3.803350 5.461220 4.471133 11.672849 12.745266 12.117036 0.000000 2.451270 6.937077 6.430975 8.257439 7.386672 6.134686 5.973548 4.668619 7.193703 5.163767 3.257350 4.413542 9.377052 5.044733 3.009505 4.064594 3.081044 10.464951 1.090558 6.237819 5.883159 4.653033 3.822707 4.907469 8.098495 7.380697 7.254291 5.001798 9.119945 9.809435 5.951894 4.417081 2.274093 3.977946 3.449202 10.224809 11.335225 10.836247 1.778120 0.000000 2.438721 6.958237 6.298253 8.027130 7.739990 6.085872 5.524952 4.177627 6.665688 5.053537 3.798981 4.775994 9.192582 4.500971 2.956715 3.431617 4.265515 10.391064 1.090913 5.595780 6.080632 4.451409 3.424234 4.046458 7.592062 6.613996 6.908233 5.609669 9.055406 9.442286 5.177476 3.408424 3.748477 5.221818 4.635134 10.327362 11.267585 10.658768 1.780820 1.788310 0.000000 C13H22NO3PS 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 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.1664,-.4784;-2.1168,-.5754,.2783;-1.0526,-1.0612,-.8633;-3.3121,-.3051,-.7551;-2.3849,-1.5741,1.3528;-1.6102,.8601,.8802;-1.2377,2.0536,.0896;.1492,2.5374,.5112;-2.302,3.1419,.232;.3239,-.8853,-.7338;2.3873,-1.1213,.5156;1.0072,-1.3174,.3974;-4.6507,.0164,-.2517;.9878,-.2772,-1.7897;3.0627,-.4757,-.541;2.3604,-.0778,-1.6838;3.0968,-1.6012,1.7547;-5.543,-1.2039,-.3199;4.8654,1.3463,.5616;-1.1959,1.7389,-.9569;-1.3892,.8777,1.8676;.145,2.8362,1.5653;.8966,1.7525,.3766;.4465,3.4052,-.0837;-3.2766,2.7759,-.1009;-2.039,4.018,-.3684;-2.3904,3.4567,1.277;.4631,-1.8124,1.1933;-4.5753,.4062,.7667;-5.0098,.8157,-.9008;.4341,.0453,-2.6628;2.8915,.4084,-2.4936;3.5122,-.7658,2.3255;2.412,-2.1463,2.4068;3.9315,-2.2596,1.5006;-5.1727,-1.9964,.3344;-6.5535,-.932,.0008;-5.5964,-1.5854,-1.3428;5.91,1.6558,.6367;4.4799,1.1452,1.5617;4.2865,2.1411,.089; 0.6424327 0.1615863 0.1478481 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= 955 RedAO= T EigKep= 1.06D-06 NBF= 955 NBsUse= 953 1.00D-06 EigRej= 9.78D-07 NBFU= 953 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= 1048 1045 1048 1048 1048 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03577880739 -1529.12529780621 -0.089518998826 -1529.12490101102 0.000396795188 -1529.12679319510 -0.001892184079 -1529.12685114914 -0.000057954037 -1529.12685870997 -0.000007560831 -1529.12685949102 -0.000000781045 -1529.12685954158 -0.000000050567 -1529.12685954973 -0.000000008150 -1529.12685954996 -0.000000000226 -1529.12685955029 -0.000000000334 -1529.12685955013 0.000000000166 -1529.12685955 12 1.524144953358e+03 -7.289434716689e+03 2.391263844350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413273482 LenY= 1412129652 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. PT22839.100S 2024-09-21T10:37:39.000 -88.84166 -77.17421 -19.16602 -19.15288 -19.08981 -14.31922 -10.24599 -10.22823 -10.21268 -10.20227 -10.19622 -10.18555 -10.18335 -10.17730 -10.17705 -10.16102 -10.15698 -10.15517 -10.15416 -7.92644 -6.65086 -5.89020 -5.88692 -5.88069 -4.81416 -4.81326 -4.81127 -1.09068 -1.04279 -0.97464 -0.90900 -0.87192 -0.79551 -0.77824 -0.77072 -0.76020 -0.73577 -0.69461 -0.68719 -0.66487 -0.63422 -0.61256 -0.60163 -0.59608 -0.57169 -0.54106 -0.51979 -0.49571 -0.48127 -0.47585 -0.46887 -0.45011 -0.44795 -0.43947 -0.43411 -0.42974 -0.42409 -0.41961 -0.41797 -0.41279 -0.40488 -0.39958 -0.39173 -0.38645 -0.38124 -0.37780 -0.37215 -0.37049 -0.35916 -0.35087 -0.34576 -0.34255 -0.34057 -0.32808 -0.31970 -0.30787 -0.30446 -0.26748 -0.25969 -0.24742 -0.22991 -0.03003 -0.02299 0.00105 0.00859 0.01324 0.01527 0.02242 0.02323 0.02986 0.03486 0.03723 0.04300 0.04755 0.05061 0.05226 0.05528 0.06092 0.06352 0.06502 0.07245 0.07439 0.07556 0.07881 0.08169 0.08385 0.08657 0.08800 0.09487 0.09570 0.09953 0.10172 0.10628 0.11103 0.11162 0.11736 0.12100 0.12236 0.12285 0.12532 0.12976 0.13093 0.13625 0.13925 0.14279 0.14382 0.14869 0.15266 0.15480 0.15630 0.15942 0.16188 0.16567 0.16770 0.17142 0.17521 0.17859 0.18268 0.18504 0.18601 0.19079 0.19218 0.19756 0.19948 0.20074 0.20586 0.20790 0.21187 0.21502 0.21647 0.21825 0.22135 0.22453 0.22750 0.23143 0.23381 0.23656 0.23762 0.24105 0.24361 0.24536 0.24815 0.25125 0.25467 0.25837 0.26523 0.26651 0.26786 0.27209 0.27479 0.27983 0.28023 0.28054 0.28677 0.28796 0.29441 0.29558 0.30270 0.30523 0.30771 0.30828 0.31309 0.31385 0.32040 0.32407 0.32773 0.32830 0.33118 0.33480 0.33686 0.33972 0.34520 0.35059 0.35293 0.35501 0.36010 0.36141 0.36478 0.36728 0.37321 0.37832 0.38101 0.38538 0.38730 0.39155 0.39421 0.40088 0.40151 0.40572 0.41659 0.42449 0.42767 0.42988 0.43111 0.43483 0.43911 0.44397 0.45202 0.45483 0.46097 0.46285 0.46639 0.46879 0.47491 0.48132 0.48697 0.48892 0.49486 0.49962 0.50593 0.50686 0.51158 0.51632 0.51765 0.52067 0.52995 0.53568 0.54078 0.54351 0.54873 0.55630 0.55872 0.55957 0.56952 0.57015 0.57607 0.57965 0.58144 0.58642 0.58808 0.59314 0.59496 0.60150 0.60414 0.60834 0.61257 0.61836 0.62085 0.62369 0.62674 0.63704 0.63847 0.64044 0.64241 0.64383 0.65169 0.65684 0.65804 0.66370 0.66934 0.67101 0.67566 0.68419 0.68675 0.68970 0.69152 0.69314 0.69752 0.70776 0.71183 0.71724 0.71922 0.72736 0.72965 0.73176 0.73437 0.73796 0.74113 0.74179 0.75155 0.75555 0.76011 0.76793 0.77260 0.78213 0.78304 0.78541 0.79405 0.80207 0.80991 0.81297 0.81742 0.82013 0.82465 0.82847 0.83815 0.84275 0.84662 0.84955 0.85775 0.86090 0.86697 0.87321 0.87565 0.88191 0.88800 0.88974 0.89895 0.90281 0.90851 0.91575 0.92195 0.92963 0.93318 0.94052 0.94618 0.94917 0.95825 0.95960 0.96677 0.97264 0.97789 0.98693 0.98998 0.99562 1.00416 1.01767 1.01993 1.02319 1.03295 1.03726 1.04261 1.04886 1.05824 1.06376 1.06428 1.06681 1.07774 1.08230 1.08303 1.09210 1.09469 1.10032 1.10179 1.10719 1.11753 1.12114 1.12569 1.12765 1.13067 1.13403 1.14036 1.14441 1.14903 1.15128 1.15536 1.15897 1.16672 1.17031 1.17475 1.17820 1.18806 1.19349 1.20303 1.20689 1.21071 1.21326 1.21473 1.21895 1.22467 1.22962 1.23365 1.23687 1.24468 1.24752 1.25369 1.25606 1.26594 1.26840 1.27127 1.27794 1.28385 1.29242 1.29656 1.29976 1.30388 1.30852 1.31079 1.31818 1.32666 1.32856 1.33517 1.33611 1.34374 1.34826 1.35405 1.35492 1.35707 1.36204 1.36733 1.37774 1.38796 1.39018 1.39453 1.39728 1.40607 1.41457 1.41543 1.42356 1.43086 1.43310 1.43609 1.44417 1.44996 1.45274 1.45737 1.46566 1.47019 1.48708 1.48770 1.49267 1.49979 1.50740 1.51457 1.51727 1.52218 1.52881 1.53652 1.54482 1.55003 1.55323 1.55867 1.56538 1.56979 1.57530 1.58775 1.59650 1.60087 1.60973 1.61567 1.62108 1.63158 1.64079 1.65107 1.65568 1.65836 1.66086 1.67464 1.67855 1.69196 1.70074 1.70491 1.71165 1.71925 1.72881 1.74091 1.74291 1.75497 1.76573 1.77219 1.78683 1.79300 1.80645 1.81553 1.82703 1.83378 1.84585 1.85708 1.87168 1.87466 1.88677 1.89233 1.89561 1.90288 1.91561 1.92586 1.93779 1.94694 1.95013 1.95637 1.97598 1.97942 1.98442 1.99539 2.00655 2.01743 2.02439 2.02977 2.03597 2.05645 2.06003 2.06318 2.07052 2.07450 2.08461 2.10091 2.10741 2.11262 2.11440 2.12164 2.12974 2.13613 2.14305 2.15812 2.15993 2.16378 2.18113 2.18434 2.19545 2.20622 2.21546 2.23723 2.23879 2.25933 2.26199 2.27320 2.28408 2.29590 2.30526 2.30874 2.31161 2.31960 2.33696 2.35499 2.36304 2.38246 2.39284 2.40204 2.41825 2.42937 2.44064 2.45089 2.46421 2.46923 2.50000 2.52594 2.53273 2.54427 2.57115 2.60251 2.61397 2.63302 2.65829 2.66987 2.68754 2.70549 2.71632 2.72274 2.73216 2.74813 2.75377 2.76066 2.78337 2.78884 2.80251 2.81482 2.82474 2.82677 2.83175 2.84347 2.84781 2.86541 2.87076 2.88529 2.89653 2.90133 2.90856 2.91214 2.92662 2.92983 2.93997 2.94503 2.95519 2.96103 2.96449 2.97401 2.98104 2.98272 3.00260 3.00497 3.02144 3.02767 3.03933 3.05661 3.06175 3.06982 3.08141 3.08943 3.11241 3.11838 3.12266 3.12735 3.13050 3.13697 3.14477 3.14586 3.15383 3.16397 3.17982 3.19269 3.19741 3.20917 3.21695 3.22030 3.22754 3.23319 3.24840 3.25080 3.25476 3.26103 3.26615 3.27419 3.28595 3.28876 3.30332 3.31329 3.32244 3.33569 3.34593 3.34943 3.35668 3.36398 3.37163 3.37567 3.38781 3.39502 3.40791 3.41046 3.42212 3.43140 3.44358 3.45132 3.47104 3.47555 3.48503 3.49818 3.50769 3.52907 3.52996 3.55030 3.56010 3.56128 3.57721 3.59278 3.59447 3.60090 3.61100 3.61624 3.62088 3.63080 3.63458 3.63981 3.65383 3.66278 3.67211 3.67280 3.69013 3.69556 3.70444 3.71056 3.71306 3.72606 3.73926 3.75235 3.76465 3.78416 3.79589 3.80186 3.82005 3.83553 3.84222 3.84927 3.86936 3.87407 3.91207 3.91403 3.92325 3.93640 3.94864 3.95331 3.96455 3.96944 3.97340 3.99643 4.03099 4.04489 4.06215 4.08090 4.09555 4.10590 4.14298 4.15749 4.16859 4.17940 4.18721 4.21032 4.23652 4.24866 4.25566 4.26588 4.27044 4.28177 4.28685 4.29461 4.29915 4.30165 4.30601 4.31663 4.32248 4.33174 4.33757 4.34231 4.35504 4.35779 4.36591 4.37052 4.37389 4.37981 4.39414 4.40021 4.40335 4.41240 4.42157 4.43168 4.44283 4.45593 4.46551 4.47337 4.48015 4.49139 4.50184 4.50687 4.51332 4.51748 4.52837 4.53832 4.54374 4.56087 4.56244 4.57196 4.57993 4.59385 4.60060 4.60271 4.62140 4.62892 4.64625 4.64746 4.66265 4.66689 4.69186 4.70736 4.71876 4.72995 4.74681 4.75730 4.76655 4.77787 4.81286 4.82769 4.83133 4.84323 4.86068 4.86947 4.90037 4.93870 4.96556 4.98212 5.00630 5.02616 5.04064 5.07402 5.08327 5.09071 5.15464 5.16932 5.17997 5.19077 5.19980 5.21842 5.23313 5.24426 5.29241 5.30877 5.33130 5.35844 5.39039 5.39728 5.41616 5.44498 5.45875 5.48817 5.51136 5.53165 5.55191 5.58128 5.59681 5.62156 5.62854 5.66637 5.69674 5.70658 5.71763 5.73595 5.74483 5.75294 5.76237 5.77070 5.78840 5.79995 5.80323 5.81415 5.82201 5.82865 5.83984 5.84960 5.85305 5.86706 5.91559 5.93291 5.97411 6.03168 6.09305 6.14842 6.26505 6.30712 6.31912 6.40686 6.52745 6.64185 6.73606 7.13170 7.16554 7.17116 7.18229 7.18898 7.19086 7.20492 7.21320 7.22464 7.25478 7.26567 7.29693 7.30111 7.30906 7.33953 7.34208 7.35792 7.37367 7.39405 7.40376 7.42061 7.46322 7.47712 7.50084 7.51327 7.53384 7.54637 7.54767 7.59874 7.64402 7.65307 7.68263 7.69972 7.73348 7.76871 7.77424 7.80662 7.84090 7.86645 7.87858 7.89557 7.91531 7.93674 7.95106 7.96967 8.00336 8.02566 8.09357 8.10143 8.11272 8.13334 8.14832 8.23394 8.25071 8.26982 8.29616 8.32447 8.33406 8.39674 8.44318 8.45468 8.46215 8.54433 8.56281 8.58979 8.67268 9.37819 10.37659 10.54110 10.67100 10.97533 11.14241 14.25097 14.32158 14.38188 14.40105 14.41428 14.43930 14.45181 14.45459 14.48147 14.54033 14.54996 14.56384 14.58616 14.77549 14.82111 14.91784 15.05093 15.17244 17.63772 17.86571 17.96673 23.99716 24.16632 24.23042 24.27218 24.42047 24.44555 24.50447 24.53018 24.93769 24.96789 25.33916 25.40419 25.78158 35.94260 50.15866 50.19666 50.25621 164.60996 189.58652 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 P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.582641 0.882465 -0.769980 -0.387002 -0.500616 -0.818646 0.267007 -0.741991 -0.389724 1.231592 -0.477795 -0.706051 0.144475 -0.497149 1.384250 -0.322264 -0.550117 -0.618444 -0.492090 0.161011 0.238783 0.168679 0.307791 0.165709 0.168148 0.156283 0.163886 0.175306 0.184890 0.164925 0.164919 0.153879 0.185374 0.145407 0.190889 0.166198 0.159698 0.164861 0.185135 0.191067 0.181883 -0.00000 -0.3405 6.9844 0.7627 7.0342 -125.2168 -132.0717 -129.3220 -5.1967 10.8976 2.5406 3.6534 -3.2015 -0.4518 -5.1967 10.8976 2.5406 -161.1969 21.5158 -1.0184 7.6822 59.2436 22.7742 3.8997 15.2740 -2.7718 -14.2663 -7387.1822 -1693.3704 -804.8043 178.2504 238.0289 -4.8265 -3.1157 25.1120 8.9819 -1588.4254 -1481.0911 -429.0921 36.0257 37.9817 -21.9362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenamiphos CONF603 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.1268596 RMSD=6.140e-09 Dipole=0.8704433,-2.1770829,-1.470216 Quadrupole=3.1111999,1.6317114,-4.7429113,2.9620751,-7.38896,-3.1508756 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.6877649213 -0.8573093044 -0.7574022768 0 1.9540416974 0.7232930228 0.8109123377 0 0.7114823481 1.5293362078 0.1196101195 0 3.091069757 1.4752157052 -0.0326510162 0 2.0379487002 0.8509908111 2.2943552057 0 1.890069404 -0.8392024155 0.3269836187 0 1.7795604295 -1.3149385173 -1.069268845 0 0.6056966102 -2.2859842894 -1.1902277658 0 3.0989760945 -1.9367345546 -1.5275718644 0 -0.5562663108 0.9710416569 -0.0340856371 0 -2.5019467711 -0.1609611679 0.8644329164 0 -1.2351669411 0.4060034073 1.0398231113 0 4.5032356336 1.260319062 0.2961547897 0 -1.1213567199 1.0191485408 -1.3004472398 0 -3.0684457103 -0.1428463331 -0.4271764647 0 -2.3811303141 0.4594236296 -1.4865822951 0 -3.209815768 -0.7652316902 2.0488671735 0 5.0375339492 2.4264289456 1.0989481735 0 -4.237856372 -2.6314919429 -0.9005827333 0 1.5727193883 -0.4364765976 -1.6869243324 0 1.7618074695 -1.5282113206 1.0570947063 0 0.7728492897 -3.1670204663 -0.5607727201 0 -0.3289617311 -1.8124852099 -0.8823155493 0 0.4983038589 -2.6260280386 -2.2238407872 0 3.9139930671 -1.2122124792 -1.4545878807 0 3.0262376011 -2.2707568463 -2.5669893152 0 3.3504783933 -2.8025712658 -0.9062520012 0 -0.7766984812 0.407720246 2.0218279633 0 4.6146640565 0.3146032739 0.8329137806 0 5.0049643378 1.1703749194 -0.6678825195 0 -0.5750030239 1.4701423428 -2.1196535128 0 -2.8304942957 0.4761701252 -2.4725608722 0 -3.3451578094 -1.8435263769 1.9252647492 0 -2.6407326681 -0.6008305394 2.9656126951 0 -4.2050434191 -0.3317880753 2.1761980452 0 4.5272283195 2.5052419036 2.0615444183 0 6.1065169957 2.2800220833 1.2829622536 0 4.90683211 3.3633418329 0.5512100524 0 -5.1559087646 -3.1701551303 -1.145030259 0 -3.838801228 -3.0144405872 0.0393231322 0 -3.511684472 -2.7734305321 -1.7022172934