Gaussian 09 GINC-KIMIK2019 CBGUSER 000242185 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.2973999999997 0 1 AuxInfo=1/0/N:9,22,28,20,26,27,18,19,24,25,15,16,12,14,11,7,23,8,10,17,13,21,6,2,3,4,5,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1/rA:48SO1O1OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s8;s8;s4s11;s12;s10;s10;s5s13s14;s15;s16;s18s19;s5s6;s4;s21;s23;s23;s24;s25;s26s27;s7;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27423.inp" -scrdir="/scratch/" chk=000242185.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242185 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 2 3 7 10 13 22 17 21 21 8 9 29 11 12 30 31 32 15 16 13 33 14 34 17 17 35 18 36 19 37 20 38 20 39 40 23 41 42 43 24 25 26 44 27 45 28 46 28 47 48 1.6379 1.6435 2.1072 1.9002 1.3968 1.4732 1.4285 1.4247 1.249 1.4867 1.5213 1.1022 1.4145 1.4237 1.1058 1.105 1.1032 1.4049 1.4051 1.415 1.0944 1.403 1.093 1.4228 1.4123 1.0936 1.4147 1.0954 1.4149 1.0953 1.4155 1.0952 1.4156 1.0952 1.0955 1.4886 1.1021 1.1008 1.1054 1.4203 1.4202 1.4091 1.0951 1.4105 1.0934 1.4159 1.0951 1.4154 1.0952 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 7 13 17 1 1 1 8 8 9 7 7 11 7 7 7 30 30 31 1 1 15 8 8 13 8 8 14 4 4 11 12 12 17 10 10 18 10 10 19 5 5 13 15 15 20 16 16 20 18 18 19 5 5 6 4 4 4 41 41 42 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 7 10 7 10 10 22 21 8 9 29 9 29 29 11 12 12 30 31 32 31 32 32 15 16 16 13 33 33 14 34 34 11 17 17 17 35 35 18 36 36 19 37 37 13 14 14 20 38 38 20 39 39 19 40 40 6 23 23 41 42 43 42 43 43 24 25 25 26 44 44 27 45 45 28 46 46 28 47 47 27 48 48 122.0133 108.1185 106.8471 106.7813 106.4958 105.4871 121.3498 120.1748 105.5232 103.8879 97.3667 119.499 112.9298 114.1075 119.1085 121.8072 119.0605 109.6541 111.1163 111.3905 108.3061 108.131 108.1395 118.0524 118.1635 123.7354 121.8139 121.0655 117.1206 119.7706 120.6552 119.5671 114.3963 127.5247 118.0629 120.6817 120.5402 118.7755 117.7523 119.9946 122.219 117.7107 120.344 121.9061 119.2293 119.9343 120.594 120.1056 119.7236 120.1683 120.1277 119.7224 120.1469 120.5521 119.7297 119.7123 123.0582 110.6863 126.2484 111.4385 104.1914 111.2101 110.2515 109.816 109.8092 117.7191 122.2992 119.9807 119.9899 118.7021 121.308 119.7597 119.3929 120.843 120.0008 119.9369 120.0622 120.1789 119.8312 119.9897 120.0892 119.9615 119.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 2 3 3 3 10 10 10 2 2 3 3 7 7 22 22 13 13 13 21 21 17 17 1 1 9 9 29 29 1 1 1 8 8 8 29 29 29 7 7 12 12 7 7 11 11 1 1 16 16 1 1 15 15 8 8 33 33 8 8 34 34 4 4 11 11 12 12 35 35 10 10 36 36 10 10 37 37 15 15 38 38 16 16 39 39 5 5 6 6 21 21 25 25 21 21 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 22 22 22 17 17 21 21 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 9 29 8 9 29 8 9 29 15 16 15 16 15 16 11 17 41 42 43 13 14 6 23 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 18 36 18 36 19 37 19 37 4 17 4 17 17 35 17 35 5 14 5 14 5 13 5 13 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 24 25 24 25 26 44 26 44 27 45 27 45 28 46 28 46 28 47 28 47 27 48 27 48 26 48 26 48 48.8973 175.4183 -67.4384 -84.0445 42.4764 159.6198 162.9196 -70.5594 46.5839 -151.5507 26.009 -19.6888 157.8709 93.5467 -88.8936 -163.7069 17.7906 -70.4158 170.7109 52.4756 -128.2979 57.3246 5.9079 -175.0088 -88.1743 90.0366 155.5074 -26.2816 17.014 -164.7751 -173.4551 -53.7549 66.8894 -56.2851 63.4151 -175.9406 81.751 -158.5487 -37.9044 179.3605 -0.5686 1.0998 -178.8292 -178.4606 0.5702 -0.2488 178.7819 178.7176 0.7953 1.3047 -176.6176 -178.7644 -0.9973 -1.3542 176.4129 179.7695 -1.5764 -0.2988 178.3554 -0.0727 179.3328 -179.114 0.2914 5.3444 179.6838 -173.1101 1.2294 173.8683 -0.4313 -5.5475 -179.8471 -0.2543 -179.6749 177.6187 -1.8019 0.354 179.7221 -177.376 1.9921 -0.6765 -179.7959 178.7415 -0.3779 0.6251 179.7446 -178.7403 0.3793 -174.0347 6.3324 5.0127 -174.6203 -179.96 -0.036 -0.3182 179.6058 179.7686 0.5235 0.1438 -179.1014 0.229 -179.8977 -179.693 0.1804 0.119 -179.6853 179.3529 -0.4514 0.0338 179.8365 -179.8394 -0.0367 -0.2087 179.9885 179.5953 -0.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 16711 LenP2D= 50281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.68D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00227 0.00327 0.00378 0.00490 0.00922 0.00942 0.01094 0.01352 0.01479 0.01493 0.01558 0.01655 0.01824 0.01842 0.01865 0.01873 0.01882 0.01884 0.01886 0.01888 0.01888 0.01890 0.01894 0.01905 0.01910 0.01919 0.01922 0.01923 0.01932 0.01938 0.01955 0.01967 0.02005 0.02011 0.02053 0.03489 0.04988 0.05550 0.05601 0.05745 0.06673 0.08243 0.08534 0.09768 0.10426 0.11413 0.12116 0.14860 0.15456 0.15803 0.15965 0.15988 0.15996 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16030 0.16101 0.16205 0.16428 0.18018 0.18580 0.19377 0.20704 0.21998 0.22000 0.22001 0.22002 0.22519 0.23256 0.23479 0.23532 0.24227 0.24754 0.24916 0.24957 0.24993 0.25013 0.25075 0.25207 0.25583 0.30082 0.30861 0.32937 0.33045 0.33139 0.33335 0.33419 0.33444 0.33612 0.33653 0.33776 0.34162 0.34181 0.34199 0.34204 0.34221 0.34223 0.34224 0.34230 0.34234 0.34306 0.34420 0.34435 0.34472 0.36255 0.38836 0.39322 0.39776 0.39805 0.40075 0.40257 0.40843 0.41112 0.42105 0.42679 0.42804 0.43164 0.43254 0.43377 0.43400 0.43633 0.44044 0.44110 0.44232 0.44280 0.44600 0.44799 0.49635 0.83475 RFO step: Lambda=-2.54588432D-08. 1 2 0.00081401 0.00000054 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.09556 3.10604 3.97378 3.59189 2.64171 2.78806 2.69600 2.69180 2.36028 2.81049 2.87518 2.08298 2.67458 2.69029 2.08981 2.08794 2.08489 2.65457 2.65495 2.67158 2.06812 2.65257 2.06547 2.68789 2.66799 2.06621 2.67341 2.06999 2.67396 2.06985 2.67490 2.06953 2.67500 2.06956 2.07026 2.81247 2.08225 2.08036 2.09028 2.68409 2.68394 2.66267 2.06942 2.66546 2.06643 2.67570 2.06944 2.67483 2.06950 2.07057 2.13086 1.88555 1.86466 1.86358 1.85877 1.84138 2.09782 2.10296 1.84282 1.81553 1.70095 2.08466 1.96976 1.99022 2.08001 2.12483 2.07804 1.91345 1.94005 1.94489 1.88940 1.88666 1.88772 2.06051 2.06141 2.16036 2.12295 2.11348 2.04676 2.09298 2.10480 2.08523 2.01000 2.20877 2.06361 2.10262 2.10365 2.07680 2.05474 2.09421 2.13365 2.05406 2.10028 2.12815 2.06939 2.10285 2.10568 2.09617 2.08971 2.09727 2.09651 2.08966 2.09696 2.10426 2.08952 2.08930 2.14716 1.93170 2.20421 1.94333 1.82226 1.93808 1.92396 1.91750 1.91684 2.05493 2.13397 2.09428 2.09414 2.07208 2.11696 2.08993 2.08389 2.10930 2.09438 2.09332 2.09549 2.09762 2.09120 2.09437 2.09601 2.09368 2.09350 0.86901 3.07787 -1.16100 -1.45183 0.75703 2.80134 2.85835 -1.21598 0.82833 -2.64277 0.45480 -0.33977 2.75780 1.63661 -1.54902 -2.64138 0.54458 -1.36161 2.84579 0.78110 -2.28121 0.96979 0.11128 -3.04552 -1.54760 1.56723 2.70217 -0.46618 0.29018 -2.87818 -3.03234 -0.94410 1.16295 -0.98472 1.10352 -3.07262 1.41927 -2.77567 -0.66862 3.13346 -0.01059 0.01790 -3.12614 -3.11418 0.00720 0.00068 3.12206 3.11747 0.01190 0.02260 -3.08297 -3.11853 -0.01603 -0.02368 3.07882 -3.13549 -0.03436 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0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00000 0.00019 0.00010 -0.00019 -0.00008 -0.00018 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00016 0.00020 0.00008 0.00012 0.00004 0.00003 0.00000 0.00000 -0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00020 0.00005 -0.00002 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00012 -0.00001 -0.00005 -0.00006 0.00005 0.00002 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00003 -0.00006 0.00004 0.00008 -0.00006 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00009 0.00006 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00000 -0.00009 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 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 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00012 -0.00007 -0.00012 -0.00007 -0.00012 -0.00008 0.00013 0.00010 -0.00039 -0.00036 -0.00037 0.00003 0.00006 0.00031 0.00035 0.00025 0.00022 0.00029 0.00027 0.00018 0.00015 0.00019 0.00021 0.00018 0.00016 0.00018 0.00015 0.00028 0.00030 0.00027 0.00000 0.00007 0.00002 0.00010 -0.00006 -0.00001 -0.00009 -0.00004 0.00007 0.00004 0.00002 -0.00001 -0.00006 -0.00004 -0.00002 0.00001 0.00010 0.00012 0.00003 0.00005 0.00001 0.00007 -0.00004 0.00001 -0.00015 -0.00018 -0.00018 -0.00020 0.00010 0.00014 0.00005 0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00007 0.00005 0.00011 0.00000 0.00004 -0.00006 -0.00002 -0.00006 0.00007 0.00000 0.00013 0.00008 0.00002 0.00004 -0.00002 0.00003 0.00006 -0.00009 -0.00007 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00007 0.00001 0.00024 0.00012 -0.00008 -0.00004 0.00004 -0.00008 0.00005 -0.00004 -0.00002 0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00007 -0.00001 0.00001 0.00003 -0.00003 0.00022 -0.00002 -0.00007 -0.00009 0.00008 0.00003 0.00001 0.00007 -0.00007 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00008 -0.00007 0.00005 -0.00008 0.00003 0.00016 -0.00015 -0.00002 -0.00008 0.00005 0.00004 -0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00006 -0.00023 0.00016 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00001 -0.00009 -0.00001 0.00005 0.00005 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00006 -0.00002 -0.00006 -0.00009 -0.00004 -0.00008 -0.00014 -0.00009 -0.00014 -0.00010 -0.00013 -0.00009 0.00149 0.00157 -0.00135 -0.00134 -0.00139 -0.00089 -0.00077 0.00061 0.00058 0.00042 0.00038 0.00048 0.00044 0.00032 0.00028 0.00025 0.00028 0.00025 0.00022 0.00025 0.00021 0.00039 0.00042 0.00039 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00005 -0.00005 0.00001 0.00006 0.00004 0.00002 0.00000 -0.00006 -0.00005 -0.00001 0.00000 0.00015 0.00007 0.00012 0.00005 0.00002 0.00006 -0.00004 0.00000 -0.00006 -0.00018 0.00002 -0.00010 -0.00009 0.00006 -0.00013 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00017 0.00026 0.00013 0.00023 0.00004 0.00007 -0.00006 -0.00002 -0.00009 0.00000 0.00000 0.00010 0.00008 0.00002 0.00004 -0.00001 0.00003 0.00005 -0.00007 -0.00005 -0.00004 -0.00007 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 3.09563 3.10606 3.97402 3.59201 2.64162 2.78802 2.69604 2.69171 2.36033 2.81045 2.87515 2.08299 2.67454 2.69034 2.08981 2.08795 2.08489 2.65455 2.65494 2.67160 2.06812 2.65253 2.06547 2.68789 2.66805 2.06618 2.67343 2.06999 2.67397 2.06985 2.67490 2.06953 2.67500 2.06956 2.07026 2.81246 2.08228 2.08037 2.09026 2.68409 2.68394 2.66267 2.06941 2.66546 2.06643 2.67570 2.06944 2.67483 2.06950 2.07057 2.13089 1.88556 1.86459 1.86357 1.85878 1.84142 2.09779 2.10319 1.84280 1.81546 1.70086 2.08474 1.96979 1.99024 2.08008 2.12475 2.07805 1.91348 1.94005 1.94486 1.88940 1.88666 1.88771 2.06051 2.06136 2.16041 2.12294 2.11356 2.04669 2.09302 2.10472 2.08526 2.01016 2.20862 2.06359 2.10254 2.10370 2.07684 2.05471 2.09424 2.13365 2.05402 2.10026 2.12821 2.06915 2.10301 2.10574 2.09616 2.08972 2.09726 2.09651 2.08967 2.09695 2.10428 2.08951 2.08929 2.14724 1.93171 2.20412 1.94332 1.82232 1.93814 1.92393 1.91745 1.91683 2.05493 2.13396 2.09428 2.09414 2.07208 2.11696 2.08993 2.08389 2.10930 2.09438 2.09331 2.09549 2.09762 2.09119 2.09437 2.09601 2.09368 2.09350 0.86898 3.07789 -1.16102 -1.45189 0.75701 2.80129 2.85826 -1.21602 0.82825 -2.64290 0.45470 -0.33991 2.75770 1.63648 -1.54910 -2.63989 0.54615 -1.36297 2.84445 0.77971 -2.28210 0.96902 0.11189 -3.04495 -1.54718 1.56762 2.70265 -0.46574 0.29050 -2.87790 -3.03209 -0.94382 1.16320 -0.98450 1.10377 -3.07240 1.41966 -2.77525 -0.66823 3.13342 -0.01059 0.01790 -3.12611 -3.11420 0.00726 0.00063 3.12208 3.11753 0.01194 0.02262 -3.08297 -3.11859 -0.01607 -0.02370 3.07882 -3.13534 -0.03428 0.00858 3.10964 -0.00177 3.12405 -3.12345 0.00238 0.09683 3.12872 -2.99910 0.03279 3.01444 -0.01531 -0.11163 -3.14138 -0.00427 -3.13575 3.10046 -0.03103 0.00644 3.13671 -3.09541 0.03487 -0.01177 -3.13791 3.11967 -0.00646 0.01065 3.13679 -3.11958 0.00656 -3.04418 0.10346 0.08156 -3.05399 -3.14098 -0.00067 -0.00529 3.13502 3.13788 0.00839 0.00247 -3.12702 0.00385 -3.13997 -3.13642 0.00295 0.00177 -3.13651 3.13108 -0.00720 0.00040 3.13875 -3.13897 -0.00063 -0.00322 -3.14157 3.13506 -0.00329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004340 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.577282e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 2 3 7 10 13 22 17 21 21 8 9 29 11 12 30 31 32 15 16 13 33 14 34 17 17 35 18 36 19 37 20 38 20 39 40 23 41 42 43 24 25 26 44 27 45 28 46 28 47 48 1.6381 1.6436 2.1028 1.9007 1.3979 1.4754 1.4267 1.4244 1.249 1.4872 1.5215 1.1023 1.4153 1.4236 1.1059 1.1049 1.1033 1.4047 1.4049 1.4137 1.0944 1.4037 1.093 1.4224 1.4118 1.0934 1.4147 1.0954 1.415 1.0953 1.4155 1.0951 1.4156 1.0952 1.0955 1.4883 1.1019 1.1009 1.1061 1.4204 1.4203 1.409 1.0951 1.4105 1.0935 1.4159 1.0951 1.4155 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 7 13 17 1 1 1 8 8 9 7 7 11 7 7 7 30 30 31 1 1 15 8 8 13 8 8 14 4 4 11 12 12 17 10 10 18 10 10 19 5 5 13 15 15 20 16 16 20 18 18 19 5 5 6 4 4 4 41 41 42 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 7 10 7 10 10 22 21 8 9 29 9 29 29 11 12 12 30 31 32 31 32 32 15 16 16 13 33 33 14 34 34 11 17 17 17 35 35 18 36 36 19 37 37 13 14 14 20 38 38 20 39 39 19 40 40 6 23 23 41 42 43 42 43 43 24 25 25 26 44 44 27 45 45 28 46 46 28 47 47 27 48 48 122.0893 108.0343 106.8369 106.7754 106.4998 105.5035 120.1961 120.4909 105.5855 104.0221 97.4575 119.4423 112.859 114.0314 119.176 121.7435 119.063 109.6323 111.1567 111.4338 108.2545 108.0978 108.1582 118.0585 118.1102 123.7792 121.6358 121.0935 117.2706 119.9186 120.5964 119.4749 115.1643 126.5531 118.236 120.4714 120.5304 118.9922 117.7278 119.9893 122.2493 117.689 120.3374 121.9342 118.5671 120.4845 120.6466 120.1016 119.7314 120.1645 120.1212 119.7285 120.147 120.5653 119.7208 119.708 123.0234 110.6784 126.2918 111.3448 104.4079 111.044 110.2349 109.8647 109.8267 117.7385 122.2674 119.9932 119.9857 118.7212 121.2931 119.7444 119.3979 120.8541 119.999 119.9382 120.0627 120.1847 119.8167 119.9984 120.0923 119.9589 119.9485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 10 10 10 2 2 3 3 7 7 22 22 13 13 13 21 21 17 17 1 1 9 9 29 29 1 1 1 8 8 8 29 29 29 7 7 12 12 7 7 11 11 1 1 16 16 1 1 15 15 8 8 33 33 8 8 34 34 4 4 11 11 12 12 35 35 10 10 36 36 10 10 37 37 15 15 38 38 16 16 39 39 5 5 6 6 21 21 25 25 21 21 24 24 23 23 44 44 23 23 45 45 24 24 46 46 25 25 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 22 22 22 17 17 21 21 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 9 29 8 9 29 8 9 29 15 16 15 16 15 16 11 17 41 42 43 13 14 6 23 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 18 36 18 36 19 37 19 37 4 17 4 17 17 35 17 35 5 14 5 14 5 13 5 13 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 24 25 24 25 26 44 26 44 27 45 27 45 28 46 28 46 28 47 28 47 27 48 27 48 26 48 26 49.7905 176.349 -66.5207 -83.1836 43.3749 160.5052 163.7712 -69.6703 47.46 -151.4194 26.0579 -19.4672 158.0101 93.7706 -88.7521 -151.34 31.2023 -78.0147 163.0518 44.7538 -130.7034 55.5649 6.3758 -174.4956 -88.6708 89.7958 154.8232 -26.7102 16.6261 -164.9073 -173.7405 -54.0932 66.6321 -56.4205 63.2268 -176.0479 81.3183 -159.0344 -38.3091 179.5339 -0.6065 1.0257 -179.1147 -178.4296 0.4127 0.0387 178.8811 178.6179 0.6817 1.295 -176.6412 -178.6786 -0.9183 -1.357 176.4033 -179.6505 -1.9684 0.4848 178.1668 -0.1026 178.9917 -178.9579 0.1364 5.5514 179.2725 -171.8368 1.8843 172.7198 -0.8807 -6.3883 -179.9888 -0.244 -179.665 177.6424 -1.7786 0.3687 179.7193 -177.3536 1.997 -0.6745 -179.7883 178.744 -0.3698 0.6101 179.724 -178.7377 0.3762 -174.4284 5.9125 4.6651 -174.994 -179.9669 -0.0427 -0.2997 179.6244 179.7929 0.4807 0.1413 -179.1709 0.216 -179.908 -179.7062 0.1698 0.0999 -179.7118 179.4019 -0.4098 0.0253 179.8408 -179.8506 -0.0351 -0.1841 -179.9996 179.6273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2973999999997 AuxInfo=1/0/N:9,22,28,20,26,27,18,19,24,25,15,16,12,14,11,7,23,8,10,17,13,21,6,2,3,4,5,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1/rA:48SO1O1OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s8;s8;s4s11;s12;s10;s10;s5s13s14;s15;s16;s18s19;s5s6;s4;s21;s23;s23;s24;s25;s26s27;s7;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637877 0.000000 1.643529 2.870167 0.000000 5.684851 4.892634 6.694439 0.000000 6.551486 6.114895 6.884561 2.976386 0.000000 7.774225 7.752976 7.933501 4.625846 2.351798 0.000000 2.107205 3.044598 3.023461 4.858983 5.739840 6.486400 0.000000 2.885745 3.260398 3.596998 3.689926 4.255106 5.098663 1.486722 0.000000 2.879831 4.251791 3.148508 6.192493 6.662345 6.992070 1.521270 2.598456 0.000000 1.900236 2.845624 2.843530 7.087143 8.333129 9.481288 3.192119 4.415391 3.551492 0.000000 3.604245 3.341533 4.624567 2.363485 3.737078 4.951444 2.501433 1.414494 3.848099 5.033527 0.000000 3.665427 4.159621 3.770186 4.243020 3.745753 4.275162 2.543356 1.423742 3.043301 5.351651 2.446272 0.000000 4.778762 4.293072 5.598131 1.396812 2.459655 3.956122 3.817348 2.472497 5.041435 6.345218 1.414997 2.852393 0.000000 4.796227 4.931752 4.880597 3.788485 2.459424 3.062685 3.819556 2.445255 4.431518 6.577473 2.807526 1.403043 2.462532 0.000000 2.845255 4.077627 3.083455 8.310304 9.300825 10.258031 3.966006 5.288036 3.779307 1.404874 6.134771 6.013424 7.448341 7.324299 0.000000 2.847050 3.119556 4.100743 7.110514 8.804016 10.096573 3.915813 5.048546 4.548024 1.405109 5.321809 6.195498 6.623335 7.325663 2.478016 0.000000 5.261336 4.989348 5.683619 2.529088 1.428544 2.832718 4.316786 2.830694 5.260895 7.005217 2.433234 2.446477 1.422755 1.412280 7.954364 7.513460 0.000000 4.162066 5.209151 4.477376 9.433270 10.623340 11.570967 5.163323 6.551390 4.919490 2.413665 7.310828 7.357679 8.663904 8.681760 1.414650 2.845303 9.263983 0.000000 4.163286 4.505094 5.224880 8.404046 10.194654 11.429024 5.124776 6.360929 5.526931 2.413574 6.648651 7.505889 7.971384 8.682806 2.844665 1.414927 8.891209 2.458543 0.000000 4.678869 5.379458 5.374215 9.470257 11.020202 12.100198 5.642915 7.005283 5.677317 2.778900 7.526398 8.006777 8.888192 9.280127 2.452273 2.452842 9.674545 1.415486 1.415552 0.000000 7.664537 7.402493 7.870255 4.098497 1.424683 1.248978 6.639525 5.170363 7.353927 9.440238 4.816542 4.441520 3.607774 3.083209 10.317189 9.985186 2.473140 11.649879 11.359157 12.118631 0.000000 7.096169 6.280901 7.997323 1.473242 2.808915 4.317390 6.221477 4.952114 7.470780 8.551045 3.729090 5.239990 2.502550 4.455530 9.760489 8.576648 3.054972 10.900225 9.862810 10.941758 3.634915 0.000000 8.877611 8.462210 9.039644 4.990167 2.396689 2.444318 8.019757 6.537513 8.782330 10.689678 6.085493 5.811948 4.775844 4.420032 11.599760 11.197935 3.743359 12.945355 12.589419 13.393910 1.488632 4.190618 0.000000 10.112863 9.795865 10.215115 6.202138 3.704989 2.900271 9.116162 7.654459 9.753110 11.913294 7.272614 6.846713 5.997657 5.475066 12.770333 12.457803 4.946990 14.116884 13.837000 14.604635 2.490052 5.295953 1.420348 0.000000 9.007756 8.370126 9.194135 5.055978 2.757492 3.712066 8.442305 6.968127 9.351931 10.832291 6.390077 6.354708 5.040942 4.992760 11.812731 11.266557 4.172514 13.154518 12.670353 13.542798 2.547996 4.202881 1.420185 2.459734 0.000000 11.306753 10.888449 11.384677 7.247558 4.844650 4.307809 10.422349 8.948019 11.100234 13.129922 8.506331 8.149813 7.181671 6.758437 14.011672 13.647758 6.180550 15.367129 15.038697 15.839205 3.791912 6.204345 2.450244 1.409088 2.834379 0.000000 10.333128 9.629916 10.480447 6.299002 4.166870 4.889594 9.840552 8.370551 10.750746 12.160782 7.768322 7.742109 6.407491 6.374721 13.147498 12.573654 5.581906 14.490920 13.976663 14.869260 3.829613 5.306437 2.448508 2.830091 1.410536 2.453109 0.000000 11.407612 10.815768 11.506351 7.290328 5.029744 5.129760 10.748417 9.264705 11.553538 13.244676 8.724207 8.542710 7.357842 7.143332 14.186871 13.702536 6.446567 15.542129 15.104938 15.963708 4.314827 6.209596 2.827019 2.446526 2.449562 1.415904 1.415430 0.000000 2.500177 3.149340 3.782973 4.827515 6.244000 7.062412 1.102247 2.168456 2.213369 3.064630 2.634522 3.460539 4.043245 4.606502 4.005189 3.412131 4.841052 5.003518 4.545957 5.222396 7.190735 6.236939 8.558534 9.666780 8.949549 10.965573 10.341522 11.270880 0.000000 3.906038 5.145473 4.171427 6.252961 6.602135 6.583407 2.160744 2.855716 1.105850 4.578123 4.031299 3.129348 5.099905 4.399654 4.786196 5.461210 5.237337 5.823602 6.385109 6.536357 7.113095 7.419906 8.583188 9.435642 9.302914 10.818086 10.703281 11.394546 2.699593 0.000000 2.938526 4.400044 2.603953 6.617206 6.663893 6.976297 2.178632 2.927997 1.104983 3.830524 4.310579 2.922702 5.358467 4.289160 3.861887 5.030346 5.329893 5.107847 6.032809 6.060148 7.316975 7.845972 8.697140 9.657212 9.242553 10.975356 10.613250 11.410030 3.101630 1.792066 0.000000 3.080953 4.552335 3.421801 6.989184 7.699909 8.070675 2.180750 3.526239 1.103248 3.107336 4.644201 4.122221 5.935917 5.514350 3.085583 4.078727 6.284812 4.043248 4.837460 4.816317 8.429887 8.324329 9.858143 10.840395 10.399434 12.188277 11.799323 12.627569 2.464090 1.788681 1.788076 0.000000 3.669959 3.210901 4.984765 2.508624 4.600208 5.883391 2.726566 2.190024 4.176982 4.775834 1.094424 3.448713 2.147532 3.901535 5.994855 4.782509 3.412195 7.035827 6.044507 7.052027 5.714591 3.954998 6.919557 8.114531 7.139833 9.310973 8.478659 9.473306 2.408615 4.425940 4.813746 4.764178 0.000000 3.766296 4.604299 3.459933 5.335665 4.618083 4.851637 2.783465 2.192823 2.733436 5.347061 3.443250 1.092975 3.945259 2.162523 5.759763 6.380484 3.432133 7.111244 7.618641 7.929764 5.150460 6.314301 6.493582 7.431618 7.090353 8.731447 8.443275 9.181398 3.835877 2.827148 2.276516 3.798937 4.365272 0.000000 5.589517 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1.426664 2.837678 4.316426 2.829757 5.258339 7.009920 2.434027 2.444088 1.422372 1.411842 7.951091 7.528343 0.000000 4.162372 5.208435 4.477395 9.471515 10.614799 11.589328 5.164027 6.552460 4.909081 2.413287 7.326494 7.346427 8.677100 8.673723 1.414710 2.845485 9.264470 0.000000 4.163021 4.504067 5.225270 8.459735 10.200522 11.472468 5.121767 6.366615 5.509612 2.413213 6.671701 7.503958 7.998185 8.689217 2.844899 1.415001 8.907074 2.458712 0.000000 4.678728 5.378255 5.374273 9.519811 11.019761 12.133672 5.642032 7.009081 5.662353 2.778283 7.546796 8.000049 8.909384 9.279396 2.452285 2.452825 9.683468 1.415498 1.415550 0.000000 7.658217 7.404941 7.836079 4.088029 1.424437 1.249005 6.654706 5.183381 7.370636 9.444083 4.830155 4.448856 3.615749 3.083826 10.311736 10.002584 2.475211 11.650449 11.379800 12.131021 0.000000 7.128853 6.368861 8.024221 1.475378 2.851968 4.270311 6.175160 4.912002 7.399521 8.580560 3.693331 5.208420 2.491112 4.444088 9.775162 8.620961 3.059725 10.915431 9.903407 10.968331 3.638329 0.000000 8.856778 8.446247 8.992945 4.962205 2.396094 2.444500 8.024758 6.541379 8.793737 10.678334 6.086421 5.816641 4.773573 4.422692 11.580232 11.198748 3.742672 12.931281 12.593507 13.390552 1.488295 4.234724 0.000000 10.096570 9.784722 10.165483 6.191189 3.704917 2.900948 9.133559 7.668415 9.775474 11.909439 7.287175 6.853791 6.006100 5.474240 12.756130 12.469851 4.948399 14.110114 13.853837 14.612147 2.490028 5.318385 1.420362 0.000000 8.970569 8.333357 9.141277 4.996121 2.755787 3.712099 8.426704 6.954700 9.348293 10.800473 6.366753 6.355005 5.019260 5.000049 11.776150 11.241242 4.167695 13.120647 12.646713 13.514680 2.547393 4.299039 1.420282 2.459985 0.000000 11.280948 10.865268 11.327268 7.226034 4.844191 4.308468 10.432636 8.955950 11.118503 13.115441 8.512645 8.155263 7.183817 6.758981 13.987536 13.647877 6.180464 15.349699 15.043296 15.835039 3.791688 6.248504 2.450148 1.409023 2.834586 0.000000 10.288510 9.583150 10.420188 6.236956 4.165269 4.889740 9.822042 8.355169 10.746272 12.120667 7.742463 7.741916 6.384950 6.381771 13.102802 12.539234 5.576978 14.448380 13.943584 14.831919 3.828958 5.411584 2.448370 2.830117 1.410500 2.453186 0.000000 11.369028 10.776641 11.444096 7.246823 5.028655 5.130177 10.742539 9.259648 11.559564 13.213624 8.712792 8.544969 7.346692 7.147292 14.148694 13.681383 6.443803 15.508121 15.086501 15.938741 4.314328 6.289214 2.826841 2.446462 2.449627 1.415920 1.415459 0.000000 2.497717 3.137416 3.783354 4.844025 6.238071 7.109821 1.102268 2.168075 2.212652 3.070290 2.634674 3.459937 4.041962 4.608519 4.017638 3.412653 4.840869 5.017624 4.550897 5.233174 7.210811 6.176408 8.566085 9.691940 8.929046 10.981679 10.317422 11.264715 0.000000 3.904377 5.143144 4.178016 6.255583 6.605721 6.630194 2.160670 2.855856 1.105878 4.566457 4.026347 3.133540 5.091219 4.402956 4.778569 5.443176 5.235258 5.812742 6.365422 6.519755 7.141275 7.309389 8.609272 9.476641 9.312657 10.856623 10.714674 11.419512 2.695632 0.000000 2.943134 4.408762 2.615857 6.622873 6.659916 6.987828 2.179252 2.926826 1.104891 3.820754 4.310968 2.918495 5.353837 4.284516 3.849639 5.018282 5.324393 5.092246 6.017306 6.043040 7.321161 7.796573 8.698307 9.662138 9.237751 10.978162 10.607604 11.408001 3.102487 1.791432 0.000000 3.078966 4.546155 3.432823 7.002012 7.698124 8.107873 2.181498 3.526861 1.103277 3.092178 4.645316 4.121665 5.933524 5.514537 3.078722 4.054966 6.283301 4.032035 4.812412 4.796440 8.448013 8.254235 9.869511 10.864692 10.392579 12.207380 11.790814 12.631599 2.465621 1.788353 1.788236 0.000000 3.681618 3.222987 4.986871 2.526611 4.589778 5.925721 2.729596 2.191055 4.176354 4.800905 1.094400 3.449473 2.148066 3.905367 6.018288 4.813769 3.413447 7.064094 6.078859 7.084834 5.729655 3.915604 6.919369 8.131776 7.108738 9.317821 8.443525 9.456950 2.409266 4.417982 4.816138 4.766070 0.000000 3.755993 4.607343 3.436984 5.334814 4.621014 4.858921 2.781367 2.192120 2.733363 5.330740 3.443614 1.092998 3.941700 2.162121 5.736162 6.368735 3.429788 7.087608 7.604458 7.910177 5.157078 6.280898 6.500378 7.438151 7.097399 8.738140 8.450467 9.188404 3.834219 2.836420 2.269702 3.797097 4.365683 0.000000 5.582991 5.817148 5.369740 4.675737 2.682225 2.747210 4.712646 3.443535 5.094495 7.383693 3.904526 2.173736 3.444528 1.093389 8.001758 8.241720 2.164537 9.384508 9.588245 10.093490 2.884079 5.125604 4.108464 5.009477 4.797138 6.271745 6.103099 6.740096 5.582712 5.008237 4.764021 6.189549 4.998320 2.496938 0.000000 2.938130 4.376357 2.593620 8.522084 9.120344 9.963197 3.988256 5.216649 3.516411 2.170577 6.262136 5.680274 7.502883 6.998744 1.095391 3.456474 7.803350 2.203428 3.939149 3.458951 10.058969 9.918074 11.326513 12.453691 11.574356 13.686918 12.894248 13.891232 4.317395 4.521788 3.299934 2.940131 6.323385 5.237800 7.563749 0.000000 2.946004 2.666354 4.423775 6.379976 8.251102 9.729410 3.899641 4.801916 4.845653 2.174417 4.808513 6.040529 6.034086 7.040150 3.458805 1.095317 7.038369 3.939682 2.200351 3.457259 9.503855 7.829460 10.640580 11.942224 10.608790 13.079529 11.878897 13.052350 3.289713 5.693433 5.394259 4.570265 4.148189 6.397551 8.009210 4.339952 0.000000 5.022081 6.176135 5.062749 10.436798 11.429216 12.287717 5.954708 7.352319 5.468724 3.410996 8.232315 8.025756 9.575554 9.377747 2.176574 3.940540 10.074470 1.095147 3.449976 2.181940 12.407756 11.868004 13.703621 14.845666 13.936043 16.097251 15.265074 16.294116 5.898947 6.313695 5.535875 4.540234 8.037334 7.642018 10.014007 2.542622 5.034525 0.000000 5.023246 5.102475 6.203262 8.764257 10.740881 12.092311 5.889985 7.057604 6.402088 3.411040 7.179669 8.280033 8.464819 9.403389 3.939973 2.176817 9.486975 3.449862 1.095163 2.181813 11.955100 10.176171 13.135196 14.412318 13.137760 15.577037 14.410316 15.577886 5.185915 7.195970 6.988801 5.730200 6.455810 8.476350 10.350341 5.034036 2.537748 4.352920 0.000000 5.774210 6.432642 6.428437 10.516923 12.092201 13.187926 6.680073 8.065711 6.634349 3.873816 8.579675 9.067517 9.948730 10.356480 3.442550 3.442945 10.752531 2.177486 2.177395 1.095533 13.201180 11.956592 14.467098 15.685371 14.591620 16.912849 15.907376 17.018100 6.222379 7.436434 7.029360 5.706030 8.071423 8.960366 11.171502 4.366773 4.363999 2.508940 2.508501 0.000000 7.518261 6.687204 8.262772 2.138763 2.453076 4.116041 6.752203 5.400636 7.962666 9.090369 4.284812 5.488011 2.941458 4.521539 10.269278 9.201137 3.124506 11.466101 10.527911 11.578256 3.218587 1.101878 3.493628 4.648954 3.314927 5.448782 4.371046 5.333123 6.879325 7.926948 8.229270 8.869402 4.643780 6.527769 5.035810 10.346954 8.411850 12.406675 10.835144 12.592860 0.000000 7.697402 6.819292 8.737786 2.048650 3.934478 5.293841 6.787443 5.653820 8.074798 9.003349 4.328339 6.129210 3.328026 5.477785 10.260367 8.876523 4.106937 11.318923 10.091582 11.238645 4.680613 1.100881 5.138620 6.143281 5.083843 6.954098 6.043379 6.910910 6.626326 7.997559 8.565957 8.848020 4.287674 7.213989 6.206113 10.505708 8.006690 12.310512 10.248499 12.181898 1.806980 0.000000 7.447936 6.907059 8.278211 2.138289 2.864722 3.634130 6.217896 4.937376 7.287535 8.896532 3.874064 5.106702 2.718115 4.306467 10.013399 9.020162 3.045998 11.161355 10.286584 11.279330 3.276184 1.106127 4.023767 4.917328 4.439495 5.961612 5.576827 6.245947 6.258690 7.035349 7.702827 8.177045 4.212081 6.128314 4.909925 10.099823 8.308176 12.070359 10.605818 12.265104 1.807196 1.805962 0.000000 10.207011 10.051744 10.250043 6.490981 4.053678 2.565577 9.065684 7.644492 9.572763 11.980431 7.374251 6.774339 6.184998 5.459778 12.761742 12.588332 5.095484 14.103097 13.947461 14.646822 2.663334 5.656583 2.170611 1.095087 3.443182 2.188032 3.924966 3.447841 9.637686 9.162571 9.472742 10.660795 8.247448 7.280884 4.942635 12.425925 12.119405 14.798925 14.535750 15.709217 5.168646 6.504663 5.061704 0.000000 8.155777 7.405948 8.388036 4.324970 2.387155 4.014617 7.778470 6.340970 8.800384 9.967943 5.691445 5.866469 4.383149 4.600207 10.987067 10.361386 3.677766 12.315287 11.765140 12.665021 2.768563 3.852268 2.176626 3.446443 1.093509 3.927978 2.183418 3.445834 8.250216 8.873462 8.705167 9.807959 6.381567 6.664642 4.565514 10.833866 9.700943 13.157910 12.234527 13.737414 2.842625 4.634793 4.227456 4.337141 0.000000 12.233897 11.881050 12.244298 8.189566 5.823668 4.973404 11.304636 9.840960 11.914834 14.062121 9.440983 8.996187 8.132537 7.615792 14.899823 14.620047 7.111127 16.262793 16.008859 16.775203 4.662827 7.163074 3.442891 2.173646 3.929686 1.095102 3.445435 2.181191 11.862932 11.586445 11.766666 13.008249 10.255465 9.525010 7.068523 14.570188 14.072039 16.986710 16.554461 17.850754 6.421037 7.834535 6.781101 2.524394 5.023074 0.000000 10.569710 9.730545 10.720982 6.594253 4.803852 5.849842 10.289782 8.855272 11.293417 12.379102 8.182488 8.323677 6.851016 7.015226 13.398252 12.739267 6.164127 14.726392 14.134559 15.062555 4.717079 5.833962 3.441034 3.925234 2.173693 3.445093 1.095133 2.180110 10.754740 11.350242 11.147744 12.308539 8.812853 9.052952 6.801401 13.226093 12.038008 15.565261 14.561784 16.129432 4.742097 6.358264 6.175768 5.020074 2.515873 4.349676 0.000000 12.378957 11.738310 12.436665 8.223460 6.095879 6.205105 11.809547 10.328768 12.638690 14.225548 9.760823 9.617578 8.387987 8.221739 15.168606 14.676870 7.515537 16.528552 16.082213 16.949880 5.409950 7.227336 3.922541 3.438453 3.441029 2.180570 2.180043 1.095701 12.326037 12.510692 12.472027 13.709109 10.480317 10.250147 7.796727 14.910444 14.028606 17.317726 16.557309 18.028698 6.247730 7.767802 7.222110 4.355503 4.351351 2.511678 2.509998 0.000000 0.5305968 0.0555213 0.0541492 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 297 297 297 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 16713 LenP2D= 50263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1621.94466486505 -1621.35608244747 0.588582417578 -1622.26381525225 -0.907732804772 -1622.32226473491 -0.058449482664 -1622.68131789484 -0.359053159928 -1622.69016211060 -0.008844215759 -1622.71092202514 -0.020759914546 -1622.71687790771 -0.005955882563 -1622.71756054581 -0.000682638100 -1622.71766242585 -0.000101880042 -1622.71767767530 -0.000015249450 -1622.71780426266 -0.000126587360 -1622.71781350729 -0.000009244630 -1622.71780915574 0.000004351553 -1622.71781443390 -0.000005278168 -1622.71781469551 -0.000000261602 -1622.71781471808 -0.000000022576 -1622.71781471845 -0.000000000367 -1622.71781471863 -0.000000000186 -1622.71781471863 0.000000000006 -1622.71781472 20 1.615654875875e+03 -8.923605612947e+03 3.124469245552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13060410e-01 -2.17721134e-01 -1.41648613e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000101099 0.000150647 -0.000180106 -0.000040573 -0.000229974 0.000031039 -0.000004222 0.000106807 0.000074252 0.000147192 0.000066575 0.000434444 -0.000152482 0.000570274 0.000489440 -0.000047360 -0.000155670 0.000124918 0.000058472 0.000014758 0.000169892 -0.000101717 -0.000313340 -0.000041467 0.000000595 -0.000088334 0.000023663 0.000276328 -0.000036579 -0.000073647 0.000096679 -0.000052417 0.000042785 -0.000039475 0.000168697 0.000001602 -0.000506631 -0.000067915 -0.000280906 0.000056031 -0.000027495 -0.000070586 -0.000107975 0.000021346 0.000017572 -0.000145646 0.000026282 0.000025627 0.000210374 0.000184685 -0.000076533 0.000043698 -0.000029561 -0.000007396 0.000057088 0.000010368 0.000002687 -0.000029217 -0.000001830 0.000007325 0.000113743 0.000026940 -0.000111575 -0.000138495 -0.000510544 -0.000084095 0.000029476 0.000056508 0.000036723 0.000018169 -0.000018117 0.000047991 -0.000086535 0.000010893 -0.000062941 0.000017105 -0.000006358 -0.000003215 0.000029736 -0.000002127 -0.000002149 -0.000006815 0.000006592 -0.000006994 -0.000031385 0.000036830 0.000004136 0.000007317 0.000025008 -0.000005509 -0.000005918 0.000006135 -0.000043194 0.000012151 0.000049649 -0.000018761 0.000024057 0.000045307 -0.000033916 -0.000004326 -0.000030840 0.000034159 0.000022763 -0.000000012 0.000009295 -0.000011649 -0.000009329 -0.000007657 -0.000006614 0.000011049 0.000003700 0.000006506 -0.000006929 -0.000000109 0.000002487 0.000002408 0.000000693 0.000000967 0.000002425 0.000001690 0.000153397 -0.000088685 -0.000359557 0.000140810 0.000051771 -0.000099553 0.000024610 0.000013880 -0.000077913 -0.000013004 0.000010189 0.000000032 0.000020002 0.000004720 0.000072535 0.000003717 -0.000004127 -0.000002457 0.000002702 -0.000002845 -0.000005867 0.000004963 0.000002287 -0.000000098 0.000570274 0.000126154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1622.71763564510 -1622.71763369976 0.000001945337 -1622.71762628698 0.000007412783 -1622.71763540544 -0.000009118459 -1622.71796600599 -0.000330600549 -1622.71797264836 -0.000006642367 -1622.71796279892 0.000009849431 -1622.71797412521 -0.000011326283 -1622.71797475295 -0.000000627744 -1622.71797476747 -0.000000014513 -1622.71797476824 -0.000000000775 -1622.71797476842 -0.000000000176 -1622.71797476841 0.000000000010 -1622.71797477 13 1.615655570344e+03 -8.923253263746e+03 3.124292327200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.554593 41.558792 191.655479 121.097739 29.114902 29.116737 29.116583 29.119560 29.119242 15.956470 15.955962 15.955611 15.956612 15.953603 15.958390 15.953729 15.954842 15.954846 15.956211 15.955919 15.956312 15.956152 15.954807 15.954421 15.954564 15.955778 15.955699 15.953760 15.953165 15.954206 15.955912 18.404599 17.466236 17.472064 17.476200 2.490361 2.546696 2.814693 2.588348 2.844481 1.533385 1.524916 1.544055 1.600770 1.678464 1.726654 1.626274 1.668593 1.626572 1.694840 1.677106 2.295140 1.720563 1.597399 1.483136 1.486887 1.492360 1.727831 1.760414 1.561584 1.220669 1.254628 1.502979 1.442860 1.527409 1.440308 1.398067 1.445605 1.654731 1.549288 1.367938 1.632874 1.336636 1.626889 1.393396 1.196639 1.309667 1.466845 1.392913 1.536374 1.991109 1.558662 1.289866 1.253266 1.227398 1.394315 1.425572 1.323107 1.463727 1.393231 1.666330 1.357648 1.564710 2.112489 1.746674 2.026121 1.230824 1.177211 1.429948 1.187520 2.292613 1.799550 2.072005 2.245760 2.259290 1.917673 1.892094 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105.852550 105.846812 105.838994 105.841336 495.384774 1.615655570344D+03 PT9340.100S Thu Feb 1 17:26:03 2018 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 42 43 44 45 46 47 48 S O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.879763 -0.545845 -0.554509 -0.271064 -0.338088 -0.203989 -0.478304 0.601286 -0.708606 -0.058957 -0.503883 -0.377685 0.189081 -0.305294 -0.255569 -0.270440 0.280025 -0.213903 -0.206094 -0.218589 0.128672 -0.507080 0.240348 -0.335823 -0.332347 -0.222160 -0.223158 -0.219374 0.285242 0.241583 0.263266 0.241771 0.258444 0.241061 0.252826 0.290826 0.286598 0.240010 0.240073 0.236377 0.243634 0.233861 0.223494 0.270966 0.272255 0.236850 0.236224 0.236224 0.00000 -18.74709 -10.04461 -9.97801 -9.97594 -9.95950 -9.95435 -9.94731 -9.94087 -9.93413 -9.93324 -9.93102 -9.93083 -9.93025 -9.92998 -9.92901 -9.92819 -9.92751 -9.92612 -9.92604 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74107 1.22731 0.97855 1.00485 1.13501 0.63168 1.79686 1.79559 1.79828 0.20993 0.20822 0.20982 0.69056 0.69378 0.70624 0.52658 0.26715 0.49851 1.13287 0.85890 0.97947 1.01617 1.19344 0.86558 1.19770 0.48128 0.32313 0.49682 1.13286 0.85894 0.97703 1.01801 1.23632 0.94865 1.07346 0.51077 0.36937 0.42883 1.13231 0.85940 0.94305 0.90107 1.07970 1.07352 1.27915 0.25825 0.29975 0.44718 1.13233 0.85933 0.94088 0.91934 0.98101 1.22004 1.23596 0.18794 0.40218 0.45582 1.13254 0.85913 0.97729 0.85907 1.29908 1.04736 1.02800 0.41909 0.27932 0.30472 1.17452 0.81382 0.72873 0.74157 0.88025 0.91324 0.74732 0.11565 0.17808 0.18637 1.17435 0.81398 0.75291 0.38539 0.88176 0.91091 0.81309 -0.17383 -0.28193 0.12177 1.17419 0.81434 0.72147 0.71071 0.92936 0.86240 0.93816 0.21953 0.12092 0.21667 1.17448 0.81390 0.74881 0.57801 0.79902 0.93268 0.83026 -0.02023 -0.01217 0.21345 1.17435 0.81395 0.75172 0.57876 0.90793 0.91950 0.79554 0.16449 0.15673 0.24092 1.17435 0.81400 0.74932 0.57444 0.90817 0.92451 0.78842 0.06700 0.16506 0.21004 1.17441 0.81390 0.76879 0.34124 0.93639 0.77679 0.83135 -0.03310 0.02351 0.18069 1.17435 0.81401 0.75278 0.54040 0.93138 0.90232 0.79319 0.05873 0.10712 0.23274 1.17440 0.81407 0.75634 0.53850 0.90796 0.93099 0.77200 -0.03436 0.18087 0.21515 1.17440 0.81407 0.75563 0.54210 0.92833 0.91828 0.76397 0.06378 0.11275 0.19684 1.17438 0.81396 0.76533 0.33055 0.74019 0.94614 0.85968 -0.05835 -0.00987 0.15631 1.17443 0.81415 0.75757 0.52604 0.91415 0.91698 0.76902 0.04808 0.08019 0.21360 1.17443 0.81416 0.75805 0.52279 0.90308 0.92618 0.77017 -0.02142 0.12684 0.23203 1.17444 0.81417 0.75915 0.52834 0.93977 0.89567 0.76082 0.14069 -0.00948 0.21487 1.17464 0.81382 0.80510 0.25694 0.85785 0.79447 0.78776 0.11466 0.11950 0.14543 1.17437 0.81429 0.74943 0.69150 0.72546 0.96354 0.93835 0.07717 0.19740 0.18254 1.17434 0.81392 0.75296 0.46716 0.88985 0.86833 0.85562 -0.08391 -0.00179 0.02662 1.17441 0.81402 0.75603 0.55842 0.91176 0.85193 0.83928 0.02754 0.19611 0.20559 1.17441 0.81399 0.75585 0.56952 0.95128 0.83159 0.81968 0.11799 0.15876 0.14095 1.17441 0.81415 0.75578 0.52814 0.93432 0.84331 0.82910 0.10280 0.12175 0.11873 1.17441 0.81413 0.75579 0.52443 0.90902 0.85374 0.84325 -0.04847 0.19454 0.20202 1.17445 0.81414 0.76045 0.52830 0.93702 0.83167 0.82217 0.11520 0.10302 0.13291 0.51246 0.20266 0.50348 0.25501 0.50320 0.23420 0.51003 0.24792 0.51026 0.23061 0.51457 0.24450 0.51175 0.23326 0.50651 0.20256 0.50723 0.20609 0.51420 0.24573 0.51417 0.24567 0.51464 0.24895 0.51307 0.23930 0.51352 0.25120 0.51240 0.26511 0.51052 0.21879 0.51134 0.21250 0.51494 0.24835 0.51483 0.24875 0.51497 0.24887 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 42 43 44 45 46 47 48 S O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.879998 -0.545377 -0.554254 -0.273371 -0.334821 -0.205583 -0.479549 0.601610 -0.707736 -0.058199 -0.503883 -0.375316 0.186032 -0.307023 -0.255905 -0.270129 0.281681 -0.214198 -0.206289 -0.218430 0.129813 -0.514060 0.236900 -0.335086 -0.334023 -0.222490 -0.222859 -0.219345 0.284878 0.241509 0.262603 0.242051 0.259129 0.240925 0.254997 0.290927 0.286679 0.240074 0.240160 0.236413 0.247636 0.235280 0.222491 0.270688 0.276156 0.236713 0.236427 0.236160 0.00000 -2.35801738e-01 -1.84381421e-01 -1.52240251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5993 -0.4687 -3.8696 3.9436 -97.5970 -166.0613 -180.3702 10.2643 -22.5010 2.0892 50.4125 -18.0518 -32.3607 10.2643 -22.5010 2.0892 -63.8940 -15.6092 -78.7256 -23.9350 -39.8236 -20.9565 -94.4126 -27.5722 -28.5646 16.9831 -17252.9285 -1658.6820 -1163.4695 -243.6493 -589.3883 -256.7888 5.2262 -125.2093 -54.1691 -3898.6405 -4228.1868 -472.7808 -56.6636 -78.5102 -21.2274 0 -1622.7179748 7.245E-9 1.439E-5 37.4804653,-13.4210678,-24.0593975,7.6312513,-16.7289555,1.5532868 C01 [X(C22H20O5S1)] -0.2358017 -0.1843814 -1.5224025 @ -0.000003607 0.000010066 0.000011081 -0.000002481 -0.000023801 0.000001779 -0.000000562 0.000001058 0.000003617 -0.000022311 0.000037205 0.000013096 -0.000043155 0.000012729 -0.000010350 -0.000011064 0.000028423 -0.000020543 -0.000029257 0.000028216 -0.000022061 0.000009679 -0.000043565 -0.000013981 0.000001198 -0.000005050 0.000006033 0.000037007 -0.000003093 -0.000001513 0.000026374 0.000042103 0.000006917 -0.000030159 0.000009021 0.000012371 -0.000021233 -0.000054408 -0.000013449 0.000018759 0.000032303 0.000014505 -0.000014955 -0.000001985 0.000003918 -0.000008905 -0.000012009 -0.000004029 0.000036947 -0.000000901 -0.000008701 0.000004190 -0.000001947 0.000000014 0.000001828 0.000002945 -0.000001916 -0.000002256 -0.000001841 -0.000000493 0.000028345 -0.000047104 0.000039596 0.000031218 0.000004867 -0.000016733 -0.000007459 0.000007120 -0.000006909 0.000004540 0.000004113 0.000005057 0.000001476 -0.000003852 -0.000004292 -0.000001177 -0.000001689 -0.000000082 -0.000001473 -0.000001914 -0.000001466 0.000000884 -0.000000874 -0.000000471 0.000005359 0.000000109 0.000003562 0.000000046 0.000004716 0.000005620 0.000002476 0.000000480 0.000007788 0.000000577 -0.000000304 0.000003018 -0.000006750 -0.000004803 -0.000004732 0.000007599 -0.000002719 0.000001679 0.000001307 -0.000007904 0.000001046 0.000002365 -0.000003175 0.000003351 -0.000003511 0.000002557 -0.000002016 0.000001315 -0.000003367 0.000002430 0.000000550 -0.000000235 -0.000005012 0.000000248 -0.000001070 -0.000001367 -0.000006608 -0.000002881 -0.000002867 -0.000002330 0.000003905 -0.000007870 -0.000004572 -0.000000953 0.000002789 0.000000041 0.000002202 0.000003074 -0.000000836 0.000000467 0.000000471 0.000000336 0.000001398 0.000001783 -0.000000009 -0.000003438 -0.000003109 0.000000007 -0.000001120 -0.000000632 376.2973999999997 AuxInfo=1/0/N:9,22,28,20,26,27,18,19,24,25,15,16,12,14,11,7,23,8,10,17,13,21,6,2,3,4,5,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1/rA:48SO1O1OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s8;s8;s4s11;s12;s10;s10;s5s13s14;s15;s16;s18s19;s5s6;s4;s21;s23;s23;s24;s25;s26s27;s7;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000242185 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H20O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2973999999997 0 1 AuxInfo=1/0/N:9,22,28,20,26,27,18,19,24,25,15,16,12,14,11,7,23,8,10,17,13,21,6,2,3,4,5,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1/rA:48SO1O1OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s8;s8;s4s11;s12;s10;s10;s5s13s14;s15;s16;s18s19;s5s6;s4;s21;s23;s23;s24;s25;s26s27;s7;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28256.inp" -scrdir="/scratch/" chk=000242185-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242185 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000034 0.079765 0.024908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.922447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2560.5873516718 328 764 328 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2973999999997 AuxInfo=1/0/N:9,22,28,20,26,27,18,19,24,25,15,16,12,14,11,7,23,8,10,17,13,21,6,2,3,4,5,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1/rA:48SO1O1OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s8;s8;s4s11;s12;s10;s10;s5s13s14;s15;s16;s18s19;s5s6;s4;s21;s23;s23;s24;s25;s26s27;s7;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638101 0.000000 1.643648 2.871523 0.000000 5.702340 4.918701 6.691892 0.000000 6.539256 6.112845 6.854252 2.942268 0.000000 7.783365 7.772423 7.907329 4.641526 2.351215 0.000000 2.102834 3.039428 3.019706 4.872138 5.735444 6.522613 0.000000 2.883462 3.264162 3.585393 3.696965 4.250618 5.129798 1.487246 0.000000 2.878754 4.250478 3.155413 6.200728 6.660912 7.025209 1.521479 2.598337 0.000000 1.900748 2.846037 2.844120 7.122754 8.327649 9.503316 3.189280 4.416854 3.540166 0.000000 3.610169 3.352978 4.618815 2.373516 3.728638 4.987772 2.503468 1.415329 3.847395 5.048535 0.000000 3.660309 4.167150 3.751276 4.242077 3.746167 4.287899 2.542940 1.423637 3.043093 5.345411 2.446931 0.000000 4.783593 4.310439 5.586796 1.397931 2.449333 3.980588 3.816569 2.469986 5.036913 6.359680 1.413737 2.848797 0.000000 4.794163 4.945706 4.859705 3.783188 2.464207 3.057037 3.821289 2.447546 4.431590 6.576283 2.811352 1.403681 2.462464 0.000000 2.845693 4.077449 3.083369 8.340089 9.288410 10.268491 3.966082 5.287049 3.771490 1.404737 6.146635 6.000964 7.456718 7.314253 0.000000 2.846602 3.118895 4.101110 7.160539 8.808150 10.135620 3.911085 5.053404 4.531808 1.404937 5.342865 6.194578 6.647899 7.332923 2.478250 0.000000 5.260053 5.002946 5.663416 2.519084 1.426664 2.837678 4.316427 2.829757 5.258340 7.009920 2.434027 2.444088 1.422372 1.411842 7.951091 7.528344 0.000000 4.162372 5.208435 4.477396 9.471515 10.614800 11.589328 5.164027 6.552460 4.909081 2.413287 7.326495 7.346427 8.677101 8.673724 1.414711 2.845485 9.264470 0.000000 4.163021 4.504067 5.225270 8.459735 10.200523 11.472467 5.121766 6.366615 5.509612 2.413213 6.671701 7.503958 7.998185 8.689217 2.844900 1.415001 8.907075 2.458712 0.000000 4.678728 5.378255 5.374272 9.519811 11.019761 12.133672 5.642032 7.009081 5.662352 2.778283 7.546796 8.000048 8.909384 9.279396 2.452285 2.452825 9.683468 1.415497 1.415550 0.000000 7.658217 7.404942 7.836079 4.088029 1.424436 1.249005 6.654706 5.183381 7.370636 9.444083 4.830154 4.448856 3.615748 3.083826 10.311735 10.002584 2.475210 11.650449 11.379800 12.131020 0.000000 7.128853 6.368861 8.024221 1.475377 2.851969 4.270311 6.175161 4.912002 7.399522 8.580561 3.693331 5.208419 2.491112 4.444088 9.775161 8.620961 3.059725 10.915431 9.903407 10.968330 3.638329 0.000000 8.856778 8.446247 8.992945 4.962205 2.396093 2.444499 8.024758 6.541379 8.793738 10.678334 6.086421 5.816641 4.773572 4.422691 11.580232 11.198748 3.742672 12.931281 12.593507 13.390552 1.488295 4.234724 0.000000 10.096570 9.784723 10.165484 6.191189 3.704917 2.900948 9.133560 7.668415 9.775475 11.909439 7.287175 6.853791 6.006100 5.474240 12.756130 12.469852 4.948400 14.110115 13.853838 14.612148 2.490029 5.318385 1.420362 0.000000 8.970569 8.333358 9.141277 4.996121 2.755787 3.712099 8.426705 6.954700 9.348294 10.800473 6.366753 6.355005 5.019260 5.000049 11.776150 11.241243 4.167695 13.120648 12.646713 13.514680 2.547394 4.299039 1.420282 2.459986 0.000000 11.280948 10.865268 11.327268 7.226034 4.844191 4.308468 10.432636 8.955950 11.118503 13.115441 8.512645 8.155263 7.183817 6.758981 13.987536 13.647878 6.180464 15.349699 15.043296 15.835038 3.791688 6.248504 2.450148 1.409022 2.834586 0.000000 10.288510 9.583151 10.420188 6.236956 4.165269 4.889741 9.822042 8.355170 10.746273 12.120668 7.742464 7.741917 6.384950 6.381771 13.102802 12.539235 5.576978 14.448381 13.943584 14.831919 3.828958 5.411585 2.448371 2.830118 1.410500 2.453186 0.000000 11.369028 10.776641 11.444096 7.246823 5.028654 5.130177 10.742540 9.259649 11.559565 13.213624 8.712792 8.544969 7.346692 7.147292 14.148694 13.681383 6.443803 15.508122 15.086501 15.938741 4.314328 6.289215 2.826841 2.446462 2.449627 1.415920 1.415459 0.000000 2.497717 3.137416 3.783354 4.844025 6.238071 7.109821 1.102267 2.168075 2.212652 3.070290 2.634673 3.459936 4.041962 4.608518 4.017638 3.412653 4.840869 5.017625 4.550897 5.233174 7.210811 6.176408 8.566084 9.691940 8.929046 10.981679 10.317422 11.264715 0.000000 3.904378 5.143144 4.178016 6.255584 6.605722 6.630194 2.160671 2.855856 1.105879 4.566457 4.026347 3.133540 5.091220 4.402957 4.778569 5.443176 5.235259 5.812741 6.365422 6.519754 7.141275 7.309390 8.609273 9.476642 9.312658 10.856624 10.714675 11.419513 2.695633 0.000000 2.943135 4.408762 2.615857 6.622874 6.659917 6.987828 2.179253 2.926826 1.104891 3.820754 4.310968 2.918496 5.353838 4.284516 3.849639 5.018282 5.324394 5.092246 6.017306 6.043040 7.321161 7.796573 8.698307 9.662139 9.237751 10.978163 10.607605 11.408001 3.102488 1.791432 0.000000 3.078966 4.546155 3.432823 7.002012 7.698124 8.107873 2.181498 3.526861 1.103277 3.092177 4.645316 4.121665 5.933525 5.514537 3.078721 4.054965 6.283301 4.032035 4.812412 4.796439 8.448013 8.254235 9.869511 10.864692 10.392580 12.207380 11.790814 12.631599 2.465621 1.788353 1.788237 0.000000 3.681618 3.222987 4.986871 2.526612 4.589779 5.925722 2.729595 2.191055 4.176354 4.800905 1.094401 3.449473 2.148067 3.905367 6.018287 4.813769 3.413448 7.064094 6.078859 7.084833 5.729655 3.915605 6.919369 8.131777 7.108738 9.317822 8.443525 9.456951 2.409265 4.417982 4.816138 4.766070 0.000000 3.755993 4.607342 3.436984 5.334816 4.621015 4.858921 2.781367 2.192120 2.733363 5.330740 3.443614 1.092999 3.941700 2.162122 5.736161 6.368735 3.429789 7.087608 7.604458 7.910176 5.157079 6.280898 6.500379 7.438152 7.097400 8.738141 8.450468 9.188404 3.834219 2.836420 2.269702 3.797097 4.365683 0.000000 5.582991 5.817149 5.369740 4.675738 2.682225 2.747209 4.712647 3.443535 5.094496 7.383694 3.904526 2.173737 3.444528 1.093389 8.001758 8.241720 2.164538 9.384509 9.588246 10.093490 2.884078 5.125605 4.108464 5.009477 4.797138 6.271744 6.103099 6.740096 5.582713 5.008238 4.764021 6.189550 4.998321 2.496939 0.000000 2.938129 4.376356 2.593620 8.522084 9.120344 9.963197 3.988255 5.216648 3.516410 2.170577 6.262135 5.680273 7.502883 6.998744 1.095390 3.456473 7.803350 2.203428 3.939148 3.458950 10.058969 9.918073 11.326513 12.453691 11.574356 13.686918 12.894248 13.891232 4.317395 4.521787 3.299933 2.940131 6.323384 5.237800 7.563749 0.000000 2.946004 2.666353 4.423775 6.379976 8.251102 9.729409 3.899640 4.801916 4.845653 2.174417 4.808513 6.040528 6.034086 7.040150 3.458805 1.095318 7.038369 3.939683 2.200351 3.457260 9.503854 7.829460 10.640579 11.942224 10.608790 13.079529 11.878898 13.052349 3.289713 5.693433 5.394259 4.570265 4.148188 6.397551 8.009209 4.339951 0.000000 5.022081 6.176135 5.062749 10.436799 11.429217 12.287717 5.954708 7.352319 5.468725 3.410995 8.232316 8.025757 9.575554 9.377747 2.176574 3.940540 10.074471 1.095147 3.449976 2.181940 12.407756 11.868005 13.703622 14.845666 13.936043 16.097252 15.265075 16.294117 5.898948 6.313695 5.535875 4.540234 8.037334 7.642018 10.014008 2.542623 5.034525 0.000000 5.023246 5.102475 6.203262 8.764258 10.740882 12.092311 5.889984 7.057605 6.402089 3.411041 7.179670 8.280033 8.464820 9.403389 3.939974 2.176818 9.486975 3.449863 1.095164 2.181814 11.955100 10.176171 13.135196 14.412319 13.137760 15.577037 14.410317 15.577886 5.185915 7.195970 6.988802 5.730200 6.455810 8.476351 10.350342 5.034036 2.537749 4.352920 0.000000 5.774210 6.432641 6.428437 10.516923 12.092201 13.187925 6.680072 8.065710 6.634348 3.873815 8.579675 9.067516 9.948730 10.356480 3.442551 3.442945 10.752531 2.177485 2.177395 1.095533 13.201179 11.956591 14.467097 15.685371 14.591620 16.912848 15.907376 17.018100 6.222379 7.436433 7.029360 5.706030 8.071422 8.960365 11.171502 4.366772 4.363999 2.508940 2.508500 0.000000 7.518262 6.687205 8.262772 2.138763 2.453076 4.116041 6.752204 5.400637 7.962667 9.090369 4.284812 5.488011 2.941458 4.521539 10.269278 9.201137 3.124506 11.466101 10.527912 11.578256 3.218587 1.101878 3.493628 4.648954 3.314927 5.448782 4.371046 5.333123 6.879325 7.926949 8.229271 8.869402 4.643780 6.527770 5.035810 10.346954 8.411850 12.406676 10.835144 12.592859 0.000000 7.697402 6.819293 8.737787 2.048649 3.934479 5.293841 6.787443 5.653821 8.074799 9.003349 4.328340 6.129209 3.328026 5.477785 10.260367 8.876524 4.106936 11.318923 10.091582 11.238645 4.680613 1.100881 5.138620 6.143282 5.083843 6.954098 6.043380 6.910910 6.626326 7.997559 8.565958 8.848020 4.287674 7.213989 6.206113 10.505708 8.006690 12.310512 10.248499 12.181897 1.806981 0.000000 7.447936 6.907060 8.278211 2.138288 2.864721 3.634130 6.217895 4.937375 7.287535 8.896532 3.874064 5.106701 2.718115 4.306466 10.013398 9.020162 3.045997 11.161355 10.286584 11.279329 3.276183 1.106128 4.023767 4.917329 4.439495 5.961612 5.576827 6.245947 6.258690 7.035349 7.702827 8.177045 4.212081 6.128314 4.909925 10.099822 8.308175 12.070359 10.605818 12.265103 1.807197 1.805962 0.000000 10.207011 10.051745 10.250043 6.490982 4.053678 2.565578 9.065684 7.644493 9.572764 11.980432 7.374251 6.774339 6.184998 5.459778 12.761742 12.588333 5.095484 14.103097 13.947461 14.646822 2.663334 5.656583 2.170611 1.095087 3.443182 2.188032 3.924966 3.447841 9.637686 9.162571 9.472743 10.660795 8.247449 7.280885 4.942635 12.425925 12.119406 14.798926 14.535751 15.709217 5.168647 6.504664 5.061705 0.000000 8.155777 7.405948 8.388036 4.324970 2.387155 4.014617 7.778470 6.340970 8.800385 9.967943 5.691445 5.866469 4.383149 4.600208 10.987066 10.361386 3.677766 12.315288 11.765139 12.665021 2.768563 3.852268 2.176627 3.446444 1.093510 3.927979 2.183418 3.445835 8.250216 8.873463 8.705168 9.807959 6.381567 6.664643 4.565514 10.833866 9.700942 13.157910 12.234527 13.737414 2.842624 4.634793 4.227456 4.337142 0.000000 12.233897 11.881050 12.244298 8.189566 5.823667 4.973404 11.304636 9.840960 11.914834 14.062121 9.440982 8.996187 8.132536 7.615791 14.899823 14.620047 7.111126 16.262793 16.008858 16.775202 4.662826 7.163074 3.442890 2.173645 3.929685 1.095102 3.445434 2.181190 11.862931 11.586446 11.766666 13.008249 10.255465 9.525010 7.068522 14.570187 14.072039 16.986710 16.554461 17.850753 6.421037 7.834534 6.781101 2.524393 5.023074 0.000000 10.569710 9.730545 10.720982 6.594253 4.803852 5.849843 10.289782 8.855273 11.293418 12.379103 8.182489 8.323677 6.851016 7.015226 13.398252 12.739267 6.164128 14.726393 14.134559 15.062555 4.717080 5.833962 3.441035 3.925235 2.173694 3.445093 1.095134 2.180110 10.754740 11.350243 11.147745 12.308540 8.812854 9.052953 6.801401 13.226092 12.038008 15.565261 14.561784 16.129432 4.742096 6.358265 6.175769 5.020075 2.515873 4.349676 0.000000 12.378957 11.738310 12.436666 8.223460 6.095879 6.205105 11.809547 10.328769 12.638691 14.225549 9.760823 9.617579 8.387987 8.221739 15.168606 14.676871 7.515537 16.528553 16.082214 16.949880 5.409951 7.227336 3.922542 3.438453 3.441029 2.180571 2.180043 1.095701 12.326037 12.510693 12.472028 13.709110 10.480318 10.250148 7.796727 14.910444 14.028606 17.317727 16.557309 18.028698 6.247730 7.767802 7.222111 4.355504 4.351351 2.511679 2.509998 0.000000 C22H20O5S 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 0 0 0 0 0 0 0 376.2973999999997 AuxInfo=1/0/N:9,22,28,20,26,27,18,19,24,25,15,16,12,14,11,7,23,8,10,17,13,21,6,2,3,4,5,1/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1/rA:48SO1O1OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s7;s1;s8;s8;s4s11;s12;s10;s10;s5s13s14;s15;s16;s18s19;s5s6;s4;s21;s23;s23;s24;s25;s26s27;s7;s9;s9;s9;s11;s12;s14;s15;s16;s18;s19;s20;s22;s22;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5305968 0.0555213 0.0541492 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 16713 LenP2D= 50263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1621.94561912078 -1621.35598686456 0.589632256218 -1622.26542013702 -0.909433272456 -1622.32186473736 -0.056444600343 -1622.68577860825 -0.363913870891 -1622.69075895685 -0.004980348596 -1622.71152482106 -0.020765864206 -1622.71694480127 -0.005419980215 -1622.71757561888 -0.000630817611 -1622.71766499627 -0.000089377389 -1622.71767817228 -0.000013176009 -1622.71787628261 -0.000198110328 -1622.71788552696 -0.000009244352 -1622.71788053754 0.000004989417 -1622.71788616595 -0.000005628405 -1622.71788662217 -0.000000456225 -1622.71788663923 -0.000000017058 -1622.71788663955 -0.000000000324 -1622.71788663969 -0.000000000133 -1622.71788663979 -0.000000000099 -1622.71788664 20 1.615656036205e+03 -8.923254133658e+03 3.124292859142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 939524096 MDV= 939302775 LenX= 939302775 LenY= 939194750 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 9.97D+02 1.05D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 3.17D+02 4.03D+00. 144 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.12D+00 1.50D-01. 144 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 5.11D-04 1.47D-03. 116 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 8.75D-08 2.21D-05. 18 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 8.52D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.56D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 713 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 508.039 2.061 249.005 11.764 11.126 182.032 762.762 17.089 605.120 23.506 34.336 385.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7493.800S Thu Feb 1 17:57:31 2018 -88.25998 -18.82401 -18.79298 -18.77434 -18.74736 -18.74709 -10.04460 -9.97800 -9.97593 -9.95950 -9.95434 -9.94731 -9.94087 -9.93412 -9.93324 -9.93102 -9.93082 -9.93025 -9.92998 -9.92900 -9.92818 -9.92751 -9.92612 -9.92604 -9.91764 -9.91386 -9.91275 -9.90771 -7.85288 -5.87318 -5.87123 -5.86880 -1.02379 -0.96883 -0.95007 -0.94238 -0.85653 -0.80335 -0.80044 -0.79391 -0.74410 -0.71615 -0.70929 -0.70071 -0.69609 -0.69554 -0.67711 -0.64025 -0.62600 -0.61400 -0.58283 -0.57207 -0.57085 -0.56371 -0.54766 -0.53541 -0.51649 -0.49570 -0.48712 -0.47057 -0.45325 -0.45037 -0.43858 -0.43592 -0.42842 -0.42698 -0.41828 -0.41684 -0.40859 -0.40611 -0.40507 -0.40298 -0.39941 -0.39328 -0.39253 -0.38742 -0.37991 -0.37427 -0.36064 -0.35868 -0.35096 -0.34493 -0.34328 -0.33811 -0.33736 -0.33262 -0.32727 -0.32426 -0.32057 -0.31642 -0.30140 -0.28463 -0.26434 -0.25504 -0.25079 -0.24989 -0.24671 -0.24419 -0.24027 -0.22953 -0.22254 -0.22080 -0.20929 -0.19738 -0.10279 -0.08982 -0.07333 -0.06171 -0.05662 -0.04204 -0.03059 -0.01017 -0.00168 0.00738 0.02302 0.02726 0.06055 0.07732 0.08408 0.08619 0.08836 0.09202 0.10155 0.10267 0.10306 0.11223 0.11662 0.11862 0.12435 0.12627 0.13602 0.13829 0.14271 0.14403 0.14752 0.14886 0.15718 0.16138 0.16689 0.17009 0.17349 0.18368 0.18890 0.19588 0.19893 0.20589 0.20633 0.21293 0.21488 0.22005 0.22996 0.23514 0.23915 0.24896 0.24967 0.25448 0.25814 0.26603 0.26914 0.27521 0.27682 0.28009 0.28827 0.29560 0.29974 0.30659 0.31633 0.31726 0.32162 0.32487 0.32827 0.33195 0.33444 0.34084 0.34290 0.34581 0.34950 0.35527 0.35969 0.36169 0.36556 0.36807 0.37289 0.37863 0.38011 0.38337 0.38647 0.39006 0.39448 0.39684 0.39935 0.40240 0.40651 0.40937 0.41128 0.41606 0.42466 0.42879 0.43386 0.43826 0.45163 0.45380 0.46030 0.46361 0.47029 0.48019 0.48471 0.48985 0.50081 0.50809 0.52170 0.52768 0.54395 0.56856 0.57457 0.57865 0.58167 0.59246 0.59649 0.60274 0.60364 0.60917 0.61918 0.62568 0.63530 0.63853 0.65045 0.65606 0.68170 0.68979 0.69853 0.70008 0.70790 0.71673 0.74239 0.74724 0.75641 0.77516 0.78802 0.79623 0.80397 0.81831 0.82055 0.83901 0.85135 0.85852 0.87341 0.87772 0.89055 0.89515 0.91354 0.91585 0.92419 0.94079 0.94573 0.95095 0.95770 0.96290 0.97173 0.98044 0.99317 1.00473 1.02189 1.02747 1.03190 1.03797 1.04200 1.06176 1.07758 1.09913 1.11010 1.11237 1.11879 1.13176 1.13827 1.14767 1.16500 1.18825 1.19248 1.23148 1.23866 1.24381 1.27031 1.27393 1.28690 1.33044 1.33928 1.35934 1.44965 1.46879 1.47905 1.48518 1.54846 1.68933 1.76612 1.77744 5.11291 5.18600 5.19106 7.41239 22.25366 22.26762 22.31443 22.46464 22.51032 22.51242 22.52673 22.53375 22.53582 22.56890 22.57599 22.59050 22.61560 22.62656 22.64532 22.65317 22.66359 22.67318 22.71822 22.75115 22.75468 22.77987 41.44499 41.46390 41.52468 41.55460 41.55879 191.65549 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 42 43 44 45 46 47 48 S O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.880471 -0.545433 -0.554395 -0.273408 -0.334945 -0.205665 -0.479645 0.601679 -0.707732 -0.058272 -0.503995 -0.375428 0.186116 -0.307182 -0.255946 -0.270148 0.281846 -0.214193 -0.206275 -0.218434 0.130045 -0.513995 0.236883 -0.334969 -0.334182 -0.222524 -0.222874 -0.219350 0.284891 0.241519 0.262585 0.242053 0.259200 0.240931 0.255004 0.290912 0.286683 0.240076 0.240146 0.236413 0.247609 0.235264 0.222472 0.270661 0.276209 0.236729 0.236433 0.236161 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 20 21 22 23 24 25 26 27 28 S O O O O O C C C C C C C C C C C C C C C C C C C C C C 0.880471 -0.545433 -0.554395 -0.273408 -0.334945 -0.205665 -0.194754 0.601679 0.038426 -0.058272 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3085 10.2784 17.0663 22.7410 33.6681 45.3801 46.3128 59.1123 66.7364 71.2281 118.0516 133.8068 141.5792 154.9136 167.0246 173.0849 181.6427 201.8411 215.5400 227.4692 242.4687 244.3518 249.2099 267.4833 308.4391 332.5313 339.8974 370.6216 394.6868 402.3983 405.2134 416.6020 430.4625 441.2171 448.2352 466.0150 485.8421 510.5352 559.0893 592.5944 603.5937 613.7195 632.9069 656.1233 661.9316 673.0673 694.1620 700.8227 704.7059 713.9296 756.0579 759.2424 784.7184 789.1818 795.7638 823.5259 855.6348 865.7494 870.3320 882.5560 907.6209 934.3277 948.8277 957.0818 970.0895 979.3746 984.0397 989.2648 994.3360 996.3974 997.7140 1004.4671 1008.3311 1011.0950 1030.1748 1038.4064 1047.2114 1072.7856 1075.8574 1086.1242 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