Gaussian 09 GINC-KIMIK2065 CBGUSER 000257691 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22365.inp" -scrdir="/scratch/" chk=000257691.chk nprocshared=4 mem=3GB #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 000257691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 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 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 0 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 12 11 12 5 6 11 26 7 12 27 8 9 28 8 10 29 13 10 30 31 14 15 16 18 17 19 20 32 21 33 22 34 23 35 24 36 25 37 24 38 25 39 40 41 1.42 1.42 1.192 1.1921 1.5662 1.5694 1.5163 1.1077 1.5694 1.5163 1.1076 1.5348 1.5337 1.0957 1.5348 1.5337 1.0957 1.3306 1.3473 1.0718 1.0718 1.4835 1.4835 1.4023 1.4033 1.4033 1.4023 1.3977 1.088 1.3972 1.0905 1.3972 1.0905 1.3977 1.088 1.3985 1.0888 1.3989 1.0897 1.3989 1.0897 1.3985 1.0888 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 7 6 6 10 7 7 9 1 1 2 1 1 3 8 8 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 23 23 23 24 24 24 25 25 25 12 6 11 26 11 26 26 7 12 27 12 27 27 8 9 28 9 28 28 8 10 29 10 29 29 7 13 13 10 30 30 9 31 31 2 4 4 3 5 5 14 15 15 16 18 18 17 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 111.9305 103.2981 105.049 113.6212 112.1706 111.6077 110.7478 103.2998 105.0455 113.6226 112.1666 111.6083 110.7512 99.6248 105.5234 115.0211 98.8671 118.1482 117.0106 99.6213 105.5258 115.0209 98.8679 118.1488 117.0104 96.3937 131.7953 131.8077 107.8646 122.069 130.0661 107.8648 122.0687 130.0662 118.2427 108.9738 132.7833 118.2441 108.9782 132.7775 121.9195 121.8977 116.1682 120.2881 119.6085 120.1034 119.5966 120.2948 120.1086 119.7701 120.0912 120.1386 119.7518 120.2906 119.9572 119.7544 120.2968 119.9484 119.767 120.0934 120.1396 120.21 119.8212 119.9687 120.2169 119.7097 120.0733 120.2175 119.708 120.0745 120.2099 119.8211 119.969 119.9445 120.0517 120.0038 119.9458 120.0024 120.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 11 11 6 6 6 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 6 6 26 26 4 4 4 12 12 12 27 27 27 4 4 7 7 27 27 4 4 9 9 28 28 4 4 8 8 28 28 5 5 10 10 29 29 5 5 8 8 29 29 6 6 7 7 6 6 30 30 8 8 15 15 8 8 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 2 4 3 5 7 12 27 7 12 27 7 12 27 8 9 28 8 9 28 8 9 28 1 2 1 2 1 2 8 10 29 8 10 29 8 10 29 1 3 1 3 1 3 7 13 7 13 7 13 10 30 10 30 10 30 6 13 6 13 6 13 9 31 9 31 9 31 14 15 14 15 7 31 7 31 16 18 16 18 17 19 17 19 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 41 178.6193 -1.5492 -178.5991 1.5568 0.0061 -117.7043 121.0973 117.7215 0.0112 -121.1873 -121.0827 121.207 0.0086 35.2103 -66.8749 162.5975 -77.3969 -179.4822 49.9903 157.6536 55.5684 -74.9592 0.8905 -179.3117 112.4067 -67.7956 -122.1713 57.6264 -35.2206 66.8649 -162.6059 77.3818 179.4673 -50.0035 -157.6669 -55.5814 74.9478 -0.9094 179.2777 -112.4238 67.7633 122.1538 -57.659 -57.3402 122.0459 50.189 -130.4249 177.4014 -3.2125 70.1016 -110.0773 -32.5462 147.2749 -160.5303 19.2908 57.3425 -122.0434 -50.1886 130.4254 -177.4017 3.2123 -70.0996 110.0806 32.5453 -147.2745 160.5306 -19.2892 -178.8812 -0.3268 0.3003 178.8547 0.001 179.8015 -179.801 -0.0005 -103.0797 76.9018 78.2878 -101.7308 -77.369 102.6029 101.2639 -78.7642 179.9711 -0.0833 -0.0103 179.9353 179.9921 0.2178 -0.0264 -179.8007 -179.9934 -0.2111 0.0348 179.817 -179.9748 0.0716 -0.0031 -179.9567 0.0211 179.9244 -179.9245 -0.0212 -0.0509 -179.995 -179.8338 0.2221 0.0525 179.9992 179.8276 -0.2257 -0.0127 -179.9201 179.9409 0.0335 0.0048 179.9193 -179.8983 0.0162 0.0353 179.9543 179.9792 -0.1018 -0.0419 -179.9564 -179.9884 0.0971 -0.0033 -179.9223 179.9039 -0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14979 LenP2D= 48299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.15D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00568 0.00715 0.00778 0.00911 0.01002 0.01577 0.01676 0.01819 0.01854 0.02052 0.02070 0.02085 0.02091 0.02103 0.02106 0.02107 0.02108 0.02112 0.02115 0.02116 0.02119 0.02138 0.02160 0.02183 0.02206 0.02483 0.02776 0.02936 0.03212 0.03462 0.04137 0.04428 0.04746 0.04833 0.04900 0.05160 0.05216 0.05428 0.05803 0.07851 0.08527 0.10643 0.12168 0.12619 0.14043 0.15797 0.15929 0.15965 0.15998 0.16000 0.16001 0.16003 0.16011 0.16019 0.16035 0.16100 0.16517 0.20449 0.21621 0.21806 0.22001 0.22011 0.22139 0.22189 0.22865 0.23403 0.23695 0.23850 0.24707 0.24917 0.25057 0.25126 0.26466 0.26686 0.27683 0.28688 0.28972 0.29530 0.30782 0.32346 0.32859 0.32867 0.34160 0.34260 0.34715 0.34789 0.34848 0.34884 0.34932 0.34957 0.34980 0.35006 0.35034 0.35065 0.35424 0.37002 0.37048 0.38686 0.40132 0.40944 0.41558 0.41728 0.42084 0.42585 0.45155 0.45452 0.45602 0.45837 0.45876 0.46022 0.46118 0.47667 0.49480 0.60359 1.00284 1.08647 RFO step: Lambda=-1.57434114D-07. 1 2 0.00115811 0.00000055 0.00000042 0.00000028 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 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 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.74575 2.72711 2.32670 2.33357 2.94106 3.01354 2.88373 2.08160 3.01978 2.88201 2.08099 2.91034 2.90614 2.07168 2.90911 2.90906 2.07179 2.58003 2.58188 2.06456 2.06446 2.83581 2.83775 2.68989 2.68707 2.68645 2.68559 2.66586 2.07061 2.66585 2.07041 2.66819 2.06717 2.66908 2.07219 2.67368 2.07081 2.67432 2.07046 2.67133 2.07030 2.67155 2.07089 2.07054 2.07049 1.91767 1.80622 1.84187 2.01183 1.95626 1.93708 1.90809 1.79966 1.83984 2.01246 1.96588 1.93382 1.90990 1.74768 1.82998 1.97899 1.73448 2.07403 2.05444 1.75473 1.82219 1.99407 1.73026 2.07667 2.04120 1.67789 2.29085 2.30967 1.87368 2.17528 2.23242 1.87833 2.16869 2.23453 2.11022 1.90894 2.26401 2.11104 1.91550 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-0.00011 0.00018 0.00001 0.00033 0.00016 -0.00019 0.00000 -0.00012 0.00007 2.74572 2.72724 2.32689 2.33370 2.94101 3.01346 2.88364 2.08161 3.01975 2.88199 2.08103 2.91028 2.90612 2.07166 2.90901 2.90897 2.07179 2.57995 2.58193 2.06454 2.06444 2.83579 2.83779 2.68985 2.68702 2.68632 2.68565 2.66583 2.07062 2.66589 2.07040 2.66818 2.06715 2.66899 2.07215 2.67366 2.07081 2.67423 2.07045 2.67130 2.07029 2.67158 2.07088 2.07053 2.07049 1.91740 1.80618 1.84185 2.01198 1.95655 1.93699 1.90783 1.79974 1.83976 2.01248 1.96592 1.93403 1.90964 1.74774 1.82996 1.97903 1.73434 2.07394 2.05457 1.75476 1.82200 1.99396 1.73029 2.07667 2.04142 1.67797 2.29080 2.30964 1.87376 2.17557 2.23203 1.87826 2.16907 2.23420 2.11020 1.90914 2.26383 2.11096 1.91567 2.25636 2.13593 2.10819 2.03868 2.08490 2.13454 2.06370 2.09650 2.11826 2.06819 2.11080 2.08093 2.09143 2.10711 2.08106 2.09495 2.10843 2.09770 2.07629 2.10835 2.08197 2.09227 2.09841 2.08930 2.09547 2.09907 2.08959 2.09452 2.10094 2.08424 2.09792 2.09727 2.09033 2.09555 2.08381 2.09977 2.09953 2.08611 2.09833 2.09872 -3.11940 0.02788 3.11802 -0.04237 -0.01464 -2.07951 2.09568 2.04345 -0.02142 -2.12941 -2.13283 2.08548 -0.02251 0.62078 -1.17031 2.84895 -1.35561 3.13648 0.87255 2.78871 0.99762 -1.26631 -0.00278 -3.13803 1.95145 -1.18380 -2.17642 0.97152 -0.59713 1.18987 -2.84225 1.37737 -3.11882 -0.86775 -2.76006 -0.97305 1.27801 0.03912 -3.12331 -1.91072 1.21004 2.21312 -0.94931 -0.98811 2.25061 0.88043 -2.16403 3.13139 0.08693 1.23319 -1.84776 -0.56796 2.63428 -2.83164 0.37060 0.98100 -2.25938 -0.87987 2.16294 -3.11195 -0.06915 -1.23249 1.85161 0.57302 -2.62607 2.82860 -0.37049 -3.13481 0.03756 0.13759 -2.97323 -0.00319 -3.08448 3.07519 -0.00610 -2.36348 0.78838 0.74850 -2.38283 -2.31012 0.85529 0.86058 -2.25719 3.12618 -0.00843 -0.02526 3.12331 -3.13142 0.05242 0.02032 -3.07903 3.13907 0.00983 -0.02567 3.12828 3.13447 0.02993 0.01632 -3.08821 0.01270 -3.13172 -3.13592 0.00285 0.01671 -3.12425 -3.13734 0.00489 -0.00283 -3.13030 3.09703 -0.03045 0.00204 -3.13140 3.10636 -0.02709 0.00535 3.13367 -3.13341 -0.00509 0.00211 3.13643 -3.14012 -0.00580 -0.01024 -3.13856 3.11712 -0.01120 -0.01141 3.13746 3.12202 -0.01230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000018 0.006077 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.478125e-07 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 12 11 12 5 6 11 26 7 12 27 8 9 28 8 10 29 13 10 30 31 14 15 16 18 17 19 20 32 21 33 22 34 23 35 24 36 25 37 24 38 25 39 40 41 1.453 1.4431 1.2312 1.2349 1.5563 1.5947 1.526 1.1015 1.598 1.5251 1.1012 1.5401 1.5379 1.0963 1.5394 1.5394 1.0963 1.3653 1.3663 1.0925 1.0925 1.5006 1.5017 1.4234 1.4219 1.4216 1.4212 1.4107 1.0957 1.4107 1.0956 1.4119 1.0939 1.4124 1.0966 1.4149 1.0958 1.4152 1.0956 1.4136 1.0956 1.4137 1.0959 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 7 6 6 10 7 7 9 1 1 2 1 1 3 8 8 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 23 23 23 24 24 24 25 25 25 12 6 11 26 11 26 26 7 12 27 12 27 27 8 9 28 9 28 28 8 10 29 10 29 29 7 13 13 10 30 30 9 31 31 2 4 4 3 5 5 14 15 15 16 18 18 17 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 109.8746 103.489 105.5312 115.2695 112.0853 110.9863 109.3255 103.1129 105.4151 115.3057 112.6368 110.7996 109.4294 100.1344 104.8501 113.388 99.3782 118.8332 117.711 100.5388 104.404 114.2516 99.1368 118.9845 116.9522 96.1361 131.2563 132.3344 107.354 124.6341 127.9083 107.6203 124.2566 128.029 120.9066 109.3741 129.7183 120.9535 109.7501 129.2861 122.3795 120.7927 116.8054 119.4506 122.3072 118.2396 120.1203 121.3724 118.4936 120.9421 119.2266 119.8301 120.7306 119.2339 120.0316 120.8038 120.1939 118.9585 120.803 119.2929 119.8702 120.2286 119.7103 120.0608 120.2694 119.7216 120.0091 120.3766 119.4182 120.2001 120.1658 119.7647 120.0678 119.3933 120.3083 120.2939 119.5223 120.2267 120.2498 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 12 12 11 11 6 6 6 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 6 6 26 26 4 4 4 12 12 12 27 27 27 4 4 7 7 27 27 4 4 9 9 28 28 4 4 8 8 28 28 5 5 10 10 29 29 5 5 8 8 29 29 6 6 7 7 6 6 30 30 8 8 15 15 8 8 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 2 4 3 5 7 12 27 7 12 27 7 12 27 8 9 28 8 9 28 8 9 28 1 2 1 2 1 2 8 10 29 8 10 29 8 10 29 1 3 1 3 1 3 7 13 7 13 7 13 10 30 10 30 10 30 6 13 6 13 6 13 9 31 9 31 9 31 14 15 14 15 7 31 7 31 16 18 16 18 17 19 17 19 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 -178.7459 1.591 178.6365 -2.4262 -0.8324 -119.1377 120.0616 117.0703 -1.235 -122.0358 -122.1988 119.4959 -1.3048 35.5682 -67.0613 163.2349 -77.6662 179.7042 50.0005 159.7755 57.1459 -72.5578 -0.1504 -179.7745 111.8143 -67.8099 -124.6897 55.6862 -34.2241 68.1644 -162.8627 78.9077 -178.7038 -49.7309 -158.14 -55.7515 73.2214 2.2451 -178.9325 -109.4683 69.3542 126.8165 -54.3611 -56.6198 128.9403 50.4419 -123.998 179.4132 4.9733 70.6626 -105.8844 -32.5341 150.9188 -162.2418 21.2111 56.2193 -129.4354 -50.4112 123.9341 -178.283 -3.9377 -70.6081 106.1078 32.8403 -150.4437 162.0666 -21.2175 -179.5705 2.2069 7.9174 -170.3052 -0.1935 -176.7474 176.2054 -0.3485 -135.4955 45.1121 42.7939 -136.5985 -132.4263 48.9455 49.2554 -129.3728 179.1136 -0.4974 -1.4694 178.9197 -179.4169 3.0137 1.1836 -176.3857 179.8631 0.5738 -1.4696 179.2411 179.5832 1.7069 0.9332 -176.943 0.736 -179.4285 -179.6554 0.1801 0.9632 -179.0081 -179.7532 0.2756 -0.1656 -179.3481 177.4333 -1.7492 0.1129 -179.4162 177.977 -1.5521 0.3143 179.544 -179.5206 -0.2909 0.109 179.7028 -179.9199 -0.326 -0.5972 -179.8269 178.5789 -0.6509 -0.6425 179.7637 178.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.244882 0.000000 2.244852 4.463600 0.000000 2.390761 2.485015 3.628512 0.000000 2.390762 3.628550 2.484988 1.566225 0.000000 3.465441 3.229877 4.543452 1.569359 2.459003 0.000000 3.465555 4.543862 3.229555 2.459045 1.569375 2.288232 0.000000 3.323845 3.843715 3.843041 2.371507 2.371441 1.534833 1.534809 0.000000 4.632596 4.614947 5.225862 2.470493 2.865953 1.533668 2.331308 2.330994 0.000000 4.632639 5.226071 4.614803 2.865918 2.470545 2.331307 1.533667 2.330988 1.347266 0.000000 1.420048 1.192028 3.453446 1.516265 2.446494 2.560834 3.456012 3.014208 3.849387 4.241342 0.000000 1.419967 3.453397 1.192057 2.446438 1.516265 3.455760 2.560789 3.013897 4.241253 3.849390 2.353516 0.000000 3.816024 4.306715 4.305931 3.494382 3.494363 2.616912 2.617017 1.330562 3.506395 3.506447 3.694512 3.694202 0.000000 4.447115 5.435296 4.277260 4.611851 4.162357 3.952445 3.140180 2.461359 4.616961 4.233718 4.740032 4.066812 1.483460 0.000000 4.446348 4.277202 5.434101 4.161643 4.611308 3.139491 3.952315 2.461132 4.233289 4.616791 4.066227 4.739153 1.483495 2.518425 0.000000 5.822400 6.735179 5.469737 5.742106 5.249365 4.861718 3.965425 3.425952 5.220394 4.753352 6.046196 5.330573 2.503087 1.402300 3.267738 0.000000 4.065677 3.524944 5.480450 4.235873 4.911632 3.589687 4.681683 3.233347 4.964596 5.474056 3.657786 4.760871 2.495272 3.451029 1.403305 4.423104 0.000000 4.064984 5.482592 3.519243 4.908948 4.230672 4.679421 3.583472 3.230427 5.469875 4.958604 4.760867 3.653532 2.495401 1.403315 3.454937 2.430999 3.952406 0.000000 5.819955 5.465119 6.734343 5.243258 5.738313 3.958074 4.859000 3.422555 4.745852 5.215381 5.325899 6.044115 2.503183 3.271848 1.402279 3.464530 2.431035 4.431931 0.000000 6.685491 7.849583 5.963707 6.887073 6.188284 6.153506 4.951551 4.662896 6.460406 5.820485 7.125001 6.085427 3.783145 2.422074 4.534541 1.397716 5.556447 2.800147 4.711777 0.000000 5.232476 4.258039 6.806722 5.358237 6.213588 4.656846 6.012356 4.523392 5.993404 6.666034 4.695146 6.075783 3.777545 4.667202 2.422256 5.449943 1.397181 5.192582 2.800088 6.537880 0.000000 5.232733 6.809015 4.254329 6.211933 5.354769 6.010763 4.652490 4.521464 6.662747 5.988705 6.076386 4.692712 3.777646 2.422301 4.670099 2.800057 5.190256 1.397187 5.459349 2.421925 6.324937 0.000000 6.682762 5.958811 7.848373 6.182631 6.883546 4.945359 6.151245 4.660300 5.814205 6.456292 6.080711 7.122741 3.783204 4.537458 2.422027 4.709130 2.800169 5.565590 1.397729 5.840547 2.421946 6.547487 0.000000 6.439626 7.883569 5.448386 7.089900 6.235245 6.643171 5.243548 5.109967 7.093800 6.366050 7.140046 5.819281 4.281127 2.797684 5.112873 2.424146 5.880598 2.424123 5.577558 1.398492 6.922101 1.398889 6.668336 0.000000 6.437785 5.446790 7.881719 6.233682 7.088721 5.242398 6.642774 5.109573 6.365302 7.093422 5.817465 7.138403 4.281088 5.112807 2.797611 5.570698 2.424121 5.886930 2.424150 6.662667 1.398901 6.927462 1.398486 7.272125 0.000000 3.158509 2.873518 4.383101 1.107651 2.251711 2.229358 3.253447 3.350100 2.687831 3.245042 2.171609 3.239057 4.528842 5.681415 5.108029 6.755179 5.134375 6.000895 6.087590 7.914596 6.129753 7.283698 6.944807 8.147400 6.965178 0.000000 3.158414 4.382907 2.873667 2.251723 1.107645 3.253519 2.229375 3.350080 3.245244 2.688007 3.238980 2.171647 4.528853 5.108772 5.680926 6.094882 6.003885 5.128164 6.751074 6.951698 7.285703 6.125231 7.910734 6.966886 8.146232 2.453892 0.000000 3.948677 3.078289 5.372982 2.262319 3.453122 1.095720 3.338296 2.267831 2.253693 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0.85914 0.98003 0.82929 1.00173 1.14530 1.25849 0.32669 0.24082 0.35549 1.13247 0.85914 0.98000 0.82935 1.00819 1.13682 1.26055 0.33462 0.23062 0.35795 1.17431 0.81401 0.72512 0.61461 0.90527 0.87179 0.85826 0.16932 0.06879 0.08754 1.17431 0.81401 0.72511 0.61450 0.91846 0.85810 0.85875 0.20633 0.03082 0.08876 1.17431 0.81396 0.72291 0.69169 0.84773 0.93229 0.85143 0.12631 0.21841 0.03486 1.17431 0.81396 0.72293 0.69156 0.83852 0.94181 0.85113 0.09000 0.25565 0.03372 1.17445 0.81367 0.74768 0.39976 0.91739 0.83899 0.81227 -0.20406 -0.12765 0.22568 1.17444 0.81403 0.75568 0.50532 0.77368 0.93651 0.88217 0.21630 0.05598 0.11424 1.17444 0.81403 0.75569 0.50543 0.77945 0.92990 0.88302 0.22984 0.04087 0.11572 1.17458 0.81380 0.80619 0.25444 0.73845 0.82613 0.90274 0.14753 0.04298 0.14395 1.17458 0.81380 0.80617 0.25443 0.73246 0.83351 0.90136 0.15070 0.03952 0.14432 1.17425 0.81370 0.73657 0.59755 0.91415 0.91300 0.81227 0.07627 -0.10253 0.23084 1.17432 0.81375 0.75312 0.44285 0.84708 0.87882 0.89168 0.05181 -0.08490 -0.10812 1.17432 0.81375 0.75308 0.44313 0.86697 0.85701 0.89362 -0.00449 -0.02340 -0.11327 1.17435 0.81396 0.75185 0.53886 0.83466 0.90096 0.89536 0.16314 0.09497 0.22747 1.17436 0.81391 0.75339 0.55016 0.87657 0.86455 0.88774 0.19839 0.11551 0.15763 1.17436 0.81391 0.75340 0.55008 0.84632 0.89663 0.88593 0.21303 0.09829 0.16038 1.17435 0.81396 0.75184 0.53883 0.85767 0.87566 0.89769 0.12007 0.13828 0.22770 1.17438 0.81409 0.75486 0.51560 0.83771 0.89551 0.88838 0.21371 0.05811 0.08990 1.17439 0.81409 0.75577 0.51766 0.85345 0.86948 0.89793 0.06544 0.13387 0.15852 1.17439 0.81408 0.75576 0.51777 0.82773 0.89783 0.89530 0.12047 0.07893 0.15864 1.17438 0.81409 0.75486 0.51552 0.86628 0.86482 0.89051 0.19443 0.08139 0.08590 1.17438 0.81413 0.75463 0.52977 0.83367 0.91044 0.87769 0.14808 0.16312 0.04279 1.17438 0.81413 0.75463 0.52977 0.86427 0.87770 0.87984 0.13813 0.17577 0.03999 0.50860 0.19125 0.50860 0.19125 0.51399 0.17522 0.51399 0.17521 0.52107 0.21345 0.52107 0.21349 0.52047 0.24749 0.51741 0.22370 0.51744 0.22339 0.52047 0.24730 0.51961 0.25004 0.51828 0.24323 0.51828 0.24320 0.51961 0.25004 0.51931 0.24716 0.51931 0.24718 0.0106 0.0326 -5.1567 5.1568 -133.1542 -141.9061 -143.8832 1.0649 -8.9937 -1.0782 6.4937 -2.2582 -4.2354 1.0649 -8.9937 -1.0782 31.8818 -22.1590 -23.3273 -57.9132 17.7936 -49.2477 -18.6823 -2.3728 -6.3287 -5.3649 -4000.3330 -3554.4779 -1584.8479 -51.7671 26.9945 0.4498 -42.4745 -90.3398 -15.6897 -1190.0375 -972.7005 -844.4423 26.3729 -99.7145 -16.4719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337713 0.000000 2.332530 4.623000 0.000000 2.431244 2.499176 3.665280 0.000000 2.428160 3.665505 2.497157 1.556340 0.000000 3.516713 3.241180 4.615180 1.594694 2.474486 0.000000 3.501537 4.584274 3.260854 2.470681 1.598000 2.290973 0.000000 3.379031 3.893003 3.945752 2.403997 2.413159 1.540084 1.539432 0.000000 4.683846 4.616186 5.263624 2.482968 2.877104 1.537862 2.347301 2.347073 0.000000 4.676856 5.251212 4.619848 2.878738 2.479367 2.342040 1.539410 2.343556 1.366272 0.000000 1.452989 1.231239 3.535304 1.526002 2.454126 2.588758 3.476171 3.054987 3.870385 4.264705 0.000000 1.443123 3.529944 1.234871 2.451518 1.525094 3.497516 2.599141 3.088057 4.273546 3.872366 2.370543 0.000000 3.986316 4.460682 4.550817 3.598187 3.615262 2.647452 2.657968 1.365294 3.512655 3.514163 3.839110 3.891106 0.000000 4.609127 5.596614 4.548294 4.723562 4.306864 4.002765 3.212558 2.512042 4.661112 4.277717 4.879919 4.282738 1.500646 0.000000 4.755203 4.554767 5.800127 4.307840 4.766201 3.152750 3.988357 2.493632 4.163651 4.568100 4.324984 5.029994 1.501671 2.557228 0.000000 6.011037 6.839347 5.900229 6.012861 5.646727 5.076989 4.392792 3.674090 5.568208 5.206329 6.214990 5.698353 2.525584 1.423429 3.029159 0.000000 5.104840 4.858911 6.277388 5.228170 5.695594 4.326599 5.100826 3.650319 5.502351 5.882015 4.850530 5.621656 2.533481 3.085211 1.421607 3.369698 0.000000 4.250217 5.778801 3.623082 4.902483 4.129674 4.623327 3.306609 3.125471 5.285485 4.656876 4.927483 3.723825 2.560217 1.421934 3.769899 2.442011 4.098398 0.000000 5.661951 5.017501 6.834550 4.654028 5.359629 3.223712 4.546419 3.102391 3.955204 4.663145 4.915638 5.932472 2.548867 3.720809 1.421155 3.969880 2.443007 5.016435 0.000000 6.902316 7.996942 6.424376 7.161359 6.586166 6.360307 5.346390 4.886556 6.779258 6.232214 7.319239 6.474471 3.829597 2.466016 4.397113 1.410715 4.521544 2.822080 5.358697 0.000000 6.202907 5.525432 7.593047 6.227400 6.904341 5.260382 6.364852 4.857135 6.419559 6.988073 5.778232 6.875259 3.833381 4.436625 2.461842 4.486278 1.410707 5.486470 2.820871 5.563815 0.000000 5.437436 7.110360 4.426042 6.259388 5.344738 6.005756 4.499354 4.489815 6.551670 5.784455 6.262801 4.829027 3.852352 2.464095 4.935615 2.818917 5.085113 1.411945 6.173965 2.441995 6.394826 0.000000 6.676629 5.675604 8.065136 5.761714 6.635971 4.404947 5.933517 4.464156 5.160150 6.001618 5.841952 7.137927 3.845661 4.899616 2.463817 4.949392 2.822933 6.203087 1.412417 6.258834 2.443991 7.289955 0.000000 6.666568 8.121984 5.805634 7.272951 6.464410 6.760121 5.395962 5.223393 7.211751 6.487275 7.346768 6.116110 4.355250 2.854954 5.197902 2.449827 5.271689 2.451629 6.324680 1.414851 6.438392 1.413607 7.322712 0.000000 6.914427 5.905641 8.401217 6.463839 7.318299 5.298377 6.722695 5.192536 6.281377 7.044931 6.224846 7.552114 4.352177 5.196251 2.850575 5.173709 2.450613 6.405529 2.449550 6.356214 1.415189 7.391641 1.413722 7.380036 0.000000 3.195326 2.834701 4.410882 1.101534 2.258144 2.239345 3.282441 3.375024 2.699809 3.275245 2.157457 3.241969 4.609095 5.782824 5.204697 7.036949 6.153147 5.976810 5.337933 8.204968 7.038948 7.317639 6.347180 8.333408 7.129331 0.000000 3.205270 4.432578 2.825231 2.258327 1.101214 3.270746 2.239653 3.376090 3.250632 2.679838 3.261613 2.157755 4.622775 5.227946 5.803521 6.523198 6.782782 4.949145 6.301190 7.383397 7.984562 6.040468 7.585697 7.179675 8.343996 2.497374 0.000000 3.978392 3.043909 5.449913 2.265575 3.456153 1.096284 3.345539 2.280827 2.266013 3.328839 2.821649 4.293610 2.971077 4.455293 2.923249 5.401111 3.989702 5.246884 2.703943 6.761816 4.674615 6.640017 3.647785 7.300494 4.537616 2.706923 4.265597 0.000000 3.969121 5.421616 3.083905 3.458207 2.279207 3.346168 1.096345 2.281995 3.327794 2.258687 4.278797 2.847180 2.991344 3.002606 4.463066 4.102347 5.464889 2.775910 5.181842 4.808468 6.807869 3.744485 6.585203 4.664400 7.293690 4.281636 2.723106 4.361872 0.000000 5.591740 5.197197 6.285574 3.245691 3.835585 2.338455 3.418633 3.363209 1.092517 2.212349 4.616398 5.265691 4.419466 5.618883 4.836762 6.407019 6.186592 6.335986 4.325324 7.645073 6.940616 7.588454 5.353189 8.174228 6.589894 3.142963 4.054675 2.691572 4.359805 0.000000 5.581121 6.281184 5.186315 3.841556 3.240133 3.414289 2.335935 3.356684 2.213427 1.092468 5.261840 4.610488 4.419018 4.973927 5.510650 5.767748 6.841642 5.264927 5.547857 6.653630 7.952719 6.226896 6.873722 6.861499 7.972733 4.089287 3.122147 4.363125 2.674774 2.710544 0.000000 6.556694 7.043235 6.711953 6.270100 6.125200 5.109588 4.823985 3.902951 5.543452 5.385133 6.535019 6.352262 2.718962 2.179411 2.749956 1.095721 3.159308 3.435447 3.371705 2.174518 4.037866 3.914613 4.200753 3.441004 4.493868 7.231935 7.019175 5.262794 4.718318 6.244353 5.958726 0.000000 4.816694 4.960584 5.811344 5.420635 5.679569 4.771493 5.172562 3.881208 6.000050 6.192656 4.872835 5.330590 2.731863 2.859842 2.177765 3.244096 1.095613 3.559239 3.435634 4.175564 2.176586 4.420963 3.918538 4.693422 3.442948 6.422854 6.771311 4.609427 5.377884 6.805668 7.136929 3.357603 0.000000 3.299699 5.085498 2.559336 4.241436 3.372765 4.305255 2.941872 2.963685 5.065521 4.444140 4.158619 2.715126 2.793437 2.187026 4.071242 3.439804 4.425802 1.093901 5.313776 3.915082 5.825095 2.164684 6.527951 3.433972 6.748070 5.297510 4.178430 5.000446 2.504443 6.151986 5.109671 4.348569 3.866171 0.000000 5.842977 5.266777 6.852581 4.422605 5.085867 2.851995 4.164265 2.927017 3.182786 3.949116 5.017617 5.918190 2.758940 3.974661 2.178776 4.263890 3.436526 5.243650 1.096556 5.646851 3.916929 6.419734 2.177170 6.595997 3.441571 4.992662 5.906971 2.476529 4.858477 3.419805 4.744375 3.680505 4.341230 5.509393 0.000000 7.961890 8.946798 7.516745 8.131236 7.607445 7.218292 6.301954 5.797933 7.563360 7.054815 8.318095 7.556013 4.698145 3.454452 5.055709 2.173314 5.108132 3.917887 5.857941 1.095827 5.958262 3.437339 6.606393 2.180807 6.659926 9.156171 8.393667 7.550642 5.779266 8.354122 7.414613 2.498871 4.850844 5.010811 6.149493 0.000000 6.721991 6.069739 8.130745 7.047297 7.697612 6.215930 7.242897 5.768113 7.443110 7.975296 6.418618 7.494872 4.705628 5.119871 3.450797 5.108749 2.173275 6.021895 3.916497 6.008404 1.095641 6.798128 3.438348 6.802518 2.180402 7.871149 8.792644 5.635844 7.626109 7.992611 8.950226 4.744608 2.502246 6.354245 5.012544 6.344116 0.000000 5.581853 7.490843 4.230502 6.675142 5.614651 6.655519 4.990648 5.195665 7.200513 6.345105 6.602427 4.895977 4.729154 3.450527 5.870001 3.914292 5.969998 2.171039 7.142356 3.438124 7.285073 1.095556 8.273152 2.180957 8.341819 7.701514 6.197165 7.353878 4.153478 8.265019 6.730123 5.009941 5.214217 2.479876 7.376308 4.347892 7.622421 0.000000 7.493001 6.322895 8.906310 6.311316 7.270574 4.898151 6.560766 5.174553 5.431677 6.390004 6.529649 7.924622 4.722610 5.818648 3.452866 5.812286 3.918687 7.150202 2.175465 7.112746 3.439126 8.241908 1.095868 8.234182 2.179900 6.753542 8.145279 4.078525 7.269577 5.405630 7.187073 4.980274 5.014264 7.471011 2.502707 7.387395 4.347117 9.239986 0.000000 7.593828 9.142307 6.559264 8.304227 7.418587 7.837018 6.376639 6.297848 8.244192 7.453145 8.358951 7.003345 5.450904 3.950635 6.261415 3.443565 6.255159 3.444950 7.373670 2.183340 7.357333 2.182065 8.325742 1.095682 8.326518 9.359017 8.072848 8.394216 5.565825 9.202296 7.745523 4.346746 5.627152 4.336672 7.646924 2.516716 7.634989 2.517419 9.228298 0.000000 7.860960 6.678663 9.438469 7.417168 8.349954 6.273557 7.795622 6.265438 7.230353 8.062875 7.124140 8.575394 5.447824 6.260500 3.946227 6.153443 3.443604 7.460804 3.443315 7.269063 2.182749 8.402527 2.181675 8.327754 1.095656 8.015927 9.367275 5.434447 8.385246 7.446308 8.980602 5.421175 4.348191 7.809392 4.347479 7.478310 2.514744 9.349574 2.514767 9.233120 0.000000 0.2651880 0.2243360 0.1610409 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= 275 276 277 277 277 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14850 LenP2D= 47686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.73491389810 -1071.62084091877 0.114072979333 -1072.01440163807 -0.393560719301 -1071.97859495263 0.035806685438 -1072.07399159571 -0.095396643077 -1072.15275224552 -0.078760649807 -1072.15439427013 -0.001642024612 -1072.15451509168 -0.000120821551 -1072.15455151966 -0.000036427980 -1072.15455862122 -0.000007101556 -1072.15477162950 -0.000213008287 -1072.15478171715 -0.000010087650 -1072.15477766597 0.000004051184 -1072.15478242154 -0.000004755572 -1072.15478255740 -0.000000135855 -1072.15478255997 -0.000000002573 -1072.15478256040 -0.000000000432 -1072.15478256053 -0.000000000126 -1072.15478256053 0.000000000001 -1072.15478256 19 1.068162462916e+03 -6.758994717904e+03 2.487915549205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. 4.15114977e-03 1.28148172e-02 -2.02878707e+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 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 -0.004977520 -0.000634639 0.013978329 -0.013139998 0.067666313 0.022737294 0.002828392 -0.069128054 0.021974134 0.009659914 0.000665262 -0.004004415 0.009509546 0.001591887 -0.003999988 -0.006394158 0.000210487 -0.003776630 -0.006273017 -0.001579911 -0.003894867 0.022292396 0.002660297 -0.003751244 -0.005339577 0.011479318 0.007014000 -0.002536236 -0.012515523 0.006934030 0.015049864 -0.046139544 -0.022177154 0.004080753 0.048518791 -0.021573824 -0.013074819 -0.001548540 0.004300384 0.005226452 0.003985051 -0.002708829 0.005807019 -0.002713838 -0.003012828 -0.003840262 0.000857103 -0.003682464 0.004610349 -0.000520378 0.005019445 0.004384288 0.001264270 0.005095066 -0.003716353 -0.001546096 -0.003830515 -0.007154525 -0.003524525 -0.007281667 0.001214595 0.006149000 0.009455238 0.002572348 -0.005984876 0.009303603 -0.007817994 0.002127243 -0.007141166 -0.003739183 -0.009476434 0.002841771 -0.005670087 0.008331162 0.003066059 -0.003403977 -0.000192761 0.002662017 -0.003381423 -0.000547225 0.002595702 0.000191409 0.001147183 0.000735838 0.000484903 -0.001054819 0.000715656 0.004369263 0.007353881 -0.012415322 0.005929824 -0.006003164 -0.012487776 -0.000931610 0.002003567 -0.004286020 0.001778803 -0.001135102 0.001819971 0.001449490 0.001465729 0.001874244 -0.000333504 -0.002106320 -0.004316276 -0.003141604 -0.002233277 -0.003146194 0.000701423 0.002211257 0.003254752 0.001226989 -0.002031357 0.003221264 -0.003543219 0.001513289 -0.003137397 -0.001976767 -0.004592897 0.000991589 -0.002982187 0.004008192 0.001034187 0.069128054 0.012611150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.17605278407 -1072.17608105981 -0.000028275740 -1072.17608074443 0.000000315375 -1072.17608121406 -0.000000469629 -1072.17608125703 -0.000000042971 -1072.17608126800 -0.000000010965 -1072.17608126871 -0.000000000714 -1072.17608126879 -0.000000000083 -1072.17608126878 0.000000000014 -1072.17608127 9 1.066865469757e+03 -6.679394163642e+03 2.448845878020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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 /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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833689 -18.792071 -18.791597 -10.055079 -10.053789 -9.955585 -9.954879 -9.945380 -9.943962 -9.930847 -9.929725 -9.929266 -9.928783 -9.923709 -9.923015 -9.912546 -9.911977 -9.911889 -9.910758 -9.909973 -9.909618 -9.909169 -9.908486 -9.908234 -9.907376 -1.043575 -1.000046 -0.958652 -0.847763 -0.792171 -0.777328 -0.740702 -0.729098 -0.699214 -0.680618 -0.679290 -0.675384 -0.664117 -0.623246 -0.611899 -0.569126 -0.557681 -0.552260 -0.543650 -0.540159 -0.518649 -0.507076 -0.500460 -0.481623 -0.470047 -0.465265 -0.438904 -0.430930 -0.426121 -0.419591 -0.411966 -0.405897 -0.402221 -0.393724 -0.391717 -0.387517 -0.383311 -0.378494 -0.376234 -0.374271 -0.371835 -0.352206 -0.350872 -0.338762 -0.330592 -0.328155 -0.321598 -0.320048 -0.316911 -0.307419 -0.301721 -0.291304 -0.290981 -0.266899 -0.263012 -0.241973 -0.241589 -0.235184 -0.231323 -0.228140 -0.201900 -0.092056 -0.070217 -0.067980 -0.053557 -0.047528 -0.046309 -0.035907 0.002542 0.051355 0.074510 0.081529 0.084321 0.088181 0.092603 0.097449 0.099110 0.105123 0.110017 0.112952 0.116868 0.125547 0.126769 0.130043 0.135889 0.136932 0.139056 0.142681 0.149170 0.153025 0.158165 0.164594 0.169962 0.185570 0.189677 0.198795 0.202466 0.205148 0.208679 0.215224 0.223524 0.227162 0.232908 0.237112 0.247795 0.250730 0.255516 0.262999 0.264880 0.272006 0.278776 0.282832 0.289414 0.296044 0.297708 0.300726 0.306415 0.316991 0.319936 0.325944 0.328186 0.333950 0.342193 0.349030 0.352681 0.355506 0.357763 0.363060 0.367749 0.371401 0.376488 0.379220 0.384183 0.390490 0.394169 0.399988 0.402515 0.405274 0.410032 0.419273 0.420179 0.428608 0.430963 0.437425 0.442345 0.446979 0.450809 0.454922 0.460854 0.471597 0.476416 0.488891 0.493891 0.499130 0.503619 0.505711 0.513049 0.523521 0.540462 0.556551 0.563346 0.569497 0.584160 0.588762 0.594404 0.603058 0.609559 0.618354 0.624095 0.627105 0.635388 0.639178 0.642538 0.650287 0.664982 0.676287 0.686903 0.700633 0.710722 0.725925 0.736352 0.753300 0.758104 0.766400 0.800037 0.814216 0.832482 0.849160 0.868864 0.871367 0.889048 0.900316 0.907963 0.917159 0.922759 0.925238 0.940886 0.946574 0.953187 0.972000 0.984622 0.996916 1.005228 1.025944 1.038124 1.045477 1.069513 1.082561 1.113837 1.120454 1.129632 1.147763 1.160609 1.163994 1.174964 1.195614 1.219773 1.239434 1.252042 1.264471 1.283334 1.318504 1.347660 1.363316 1.382990 1.428519 1.504176 1.516234 1.569629 1.663824 1.703208 1.718285 22.293435 22.359251 22.416725 22.447845 22.467055 22.510332 22.552148 22.554564 22.562699 22.592804 22.604463 22.613435 22.622957 22.660643 22.662518 22.669596 22.684835 22.688036 22.701840 22.774860 22.782607 22.811743 41.478538 41.517514 41.531977 29.114550 29.116263 29.116353 15.955827 15.955986 15.956150 15.955747 15.957008 15.956816 15.952939 15.953630 15.954416 15.956909 15.953821 15.953992 15.955335 15.954845 15.955666 15.955676 15.955668 15.955827 15.954329 15.955404 15.954378 15.953782 2.466137 2.699414 2.835739 1.352772 1.477746 1.491843 1.585499 1.570812 1.543015 1.602043 1.611179 1.641889 1.646854 1.975395 1.595009 1.727278 1.459216 1.457769 1.502222 1.527911 1.478442 1.125310 1.300215 1.119504 1.070058 1.194675 1.385365 1.629441 2.010492 1.395296 1.600773 1.390591 1.397952 1.628381 1.906941 1.475255 1.666142 1.290735 1.391058 1.267715 1.454614 1.420658 1.323280 2.002170 1.150376 1.047928 1.368843 1.528835 1.419925 1.360692 1.451206 2.158956 1.770664 2.134872 1.339174 2.401236 1.470386 1.152496 1.162178 1.154973 1.303873 2.192259 1.521537 2.223879 1.459081 1.395248 1.387308 1.429052 1.598732 2.562349 1.613846 1.376366 1.147578 1.588000 1.485352 1.488096 1.396548 1.324912 1.461568 1.702353 1.222674 1.547715 1.237523 1.165857 1.317859 1.313094 1.165606 1.268009 1.457361 1.436967 1.481630 1.889103 1.605208 1.316028 1.386423 1.919009 1.433449 1.652332 1.399300 1.020526 1.137433 1.365615 1.431583 1.381920 1.227886 1.253455 1.343522 1.537041 1.565972 1.444710 1.511921 1.572983 1.715920 1.904970 1.748688 1.871712 1.672952 1.680991 1.644428 1.671232 1.639711 1.601945 1.718616 1.649029 1.907551 1.727322 1.776741 1.676048 1.537451 1.696561 1.776861 1.930219 1.751415 1.895300 1.661651 1.648350 1.887561 2.043055 1.986977 1.917170 1.804175 1.798757 1.668132 2.146216 2.166212 2.092556 1.981839 2.066594 2.172009 2.081258 1.852345 2.165691 2.192488 2.370476 2.211582 1.956424 2.046095 2.653446 2.629315 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0.23081 0.51605 0.25683 0.51572 0.25494 0.51546 0.24842 0.51619 0.25598 0.51575 0.25326 0.51569 0.25339 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 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 -0.190254 -0.150160 -0.172628 -0.287086 -0.277854 -0.411474 -0.412701 0.278059 -0.220184 -0.217295 0.174301 0.168578 0.043565 0.298389 0.277181 -0.391117 -0.379853 -0.407860 -0.422368 -0.232037 -0.225672 -0.254881 -0.240318 -0.248357 -0.243776 0.299810 0.298423 0.319210 0.316969 0.256304 0.255466 0.251392 0.253665 0.259625 0.252621 0.227127 0.229346 0.236115 0.227825 0.230985 0.230922 0.00000 -3.69342216e-01 3.24058023e-02 -2.06950244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9388 0.0824 -5.2602 5.3439 -133.6122 -142.0518 -145.6908 -0.3058 -16.8425 -6.3523 6.8394 -1.6002 -5.2392 -0.3058 -16.8425 -6.3523 -6.5387 -25.9688 -29.1154 -67.2534 17.8291 -33.2261 -19.8215 7.7537 -19.0750 -2.6356 -4467.3522 -3632.0263 -1489.2683 73.4088 -54.5953 -15.9327 20.5123 -52.3351 162.5859 -1301.4126 -1058.9771 -872.1779 108.1602 -72.0405 -40.1393 0 -1072.1760813 5.607E-9 3.714E-5 5.0849291,-1.1897179,-3.8952112,-0.2273809,-12.5219549,-4.7228129 C01 [X(C22H16O3)] -0.3693422 0.0324058 -2.0695024 @ -0.000011855 0.000053497 0.000067063 -0.000017252 0.000139769 0.000048827 0.000011112 -0.000080387 0.000033362 -0.000063158 0.000015948 0.000019984 -0.000061032 -0.000015416 -0.000065839 0.000030422 -0.000008211 -0.000014492 -0.000025274 0.000027586 0.000004368 -0.000006691 0.000006767 0.000015744 -0.000043389 0.000047427 0.000027426 0.000023655 -0.000071213 0.000026540 0.000061086 -0.000210701 -0.000082919 0.000034643 0.000103883 -0.000100795 0.000027486 -0.000007750 -0.000020877 -0.000036249 0.000003127 0.000009068 -0.000023016 -0.000007025 0.000040245 0.000015480 -0.000019074 0.000003160 0.000047796 -0.000013141 -0.000022470 0.000013149 0.000003590 -0.000007510 -0.000015695 0.000055977 -0.000022848 0.000020837 0.000001300 0.000008936 -0.000023535 0.000025030 -0.000011990 -0.000005049 -0.000003082 0.000002789 0.000025957 -0.000042678 -0.000007980 0.000006807 0.000008479 0.000000439 0.000004910 -0.000024690 0.000046154 -0.000006537 0.000025033 0.000002816 0.000027503 0.000003615 0.000016901 -0.000007547 -0.000004206 0.000008632 0.000000875 0.000003224 0.000017019 0.000006007 -0.000032036 -0.000022038 0.000000603 0.000046190 -0.000022536 0.000002831 -0.000014656 -0.000006890 -0.000001835 -0.000001175 0.000003519 -0.000010354 -0.000002491 -0.000019451 -0.000011930 -0.000008887 0.000013408 0.000003761 -0.000000469 0.000004216 0.000001103 -0.000000797 0.000000362 0.000009650 0.000003368 -0.000008407 -0.000008752 -0.000001417 0.000011142 0.000006337 0.000000024 -0.000000311 -0.000002860 -0.000004333 0.000005233 312.2335999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000257691 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23624.inp" -scrdir="/scratch/" chk=000257691-Freq.chk nprocshared=4 mem=3GB #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 000257691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 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 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 0 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 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| 0.000314 0.000081 0.070380 0.016196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.675685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.5067326542 282 664 282 86 86 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 41 41 41 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 0 312.2335999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337713 0.000000 2.332531 4.623000 0.000000 2.431245 2.499176 3.665281 0.000000 2.428161 3.665504 2.497157 1.556340 0.000000 3.516713 3.241180 4.615180 1.594694 2.474486 0.000000 3.501537 4.584274 3.260854 2.470681 1.597999 2.290973 0.000000 3.379031 3.893003 3.945752 2.403997 2.413158 1.540084 1.539432 0.000000 4.683846 4.616185 5.263624 2.482968 2.877105 1.537862 2.347301 2.347073 0.000000 4.676856 5.251212 4.619848 2.878738 2.479366 2.342040 1.539410 2.343556 1.366273 0.000000 1.452989 1.231239 3.535304 1.526002 2.454126 2.588758 3.476170 3.054987 3.870385 4.264705 0.000000 1.443123 3.529943 1.234871 2.451518 1.525094 3.497516 2.599141 3.088057 4.273546 3.872366 2.370543 0.000000 3.986316 4.460682 4.550817 3.598187 3.615261 2.647452 2.657968 1.365294 3.512655 3.514164 3.839110 3.891106 0.000000 4.609127 5.596614 4.548294 4.723562 4.306863 4.002765 3.212558 2.512042 4.661112 4.277717 4.879919 4.282738 1.500646 0.000000 4.755202 4.554766 5.800127 4.307840 4.766201 3.152749 3.988357 2.493633 4.163652 4.568101 4.324984 5.029994 1.501671 2.557228 0.000000 6.011037 6.839347 5.900229 6.012862 5.646727 5.076989 4.392792 3.674090 5.568208 5.206329 6.214990 5.698353 2.525584 1.423429 3.029159 0.000000 5.104841 4.858911 6.277388 5.228170 5.695594 4.326599 5.100827 3.650319 5.502351 5.882016 4.850530 5.621656 2.533481 3.085211 1.421607 3.369698 0.000000 4.250217 5.778802 3.623082 4.902483 4.129674 4.623327 3.306609 3.125472 5.285485 4.656876 4.927483 3.723825 2.560217 1.421934 3.769900 2.442011 4.098398 0.000000 5.661952 5.017501 6.834551 4.654028 5.359629 3.223712 4.546419 3.102391 3.955205 4.663146 4.915638 5.932472 2.548866 3.720808 1.421155 3.969880 2.443007 5.016435 0.000000 6.902316 7.996942 6.424376 7.161359 6.586165 6.360306 5.346390 4.886555 6.779258 6.232214 7.319239 6.474472 3.829597 2.466016 4.397113 1.410715 4.521544 2.822079 5.358696 0.000000 6.202907 5.525432 7.593047 6.227400 6.904340 5.260381 6.364852 4.857135 6.419559 6.988073 5.778231 6.875259 3.833380 4.436625 2.461841 4.486278 1.410707 5.486470 2.820870 5.563815 0.000000 5.437436 7.110360 4.426042 6.259389 5.344738 6.005756 4.499355 4.489816 6.551671 5.784455 6.262801 4.829027 3.852353 2.464095 4.935615 2.818917 5.085113 1.411945 6.173965 2.441995 6.394825 0.000000 6.676630 5.675604 8.065137 5.761714 6.635972 4.404948 5.933518 4.464156 5.160150 6.001619 5.841952 7.137928 3.845662 4.899616 2.463817 4.949393 2.822933 6.203088 1.412418 6.258835 2.443992 7.289956 0.000000 6.666569 8.121984 5.805635 7.272952 6.464410 6.760121 5.395963 5.223394 7.211751 6.487276 7.346768 6.116111 4.355251 2.854955 5.197902 2.449826 5.271689 2.451630 6.324680 1.414851 6.438392 1.413608 7.322712 0.000000 6.914427 5.905641 8.401217 6.463838 7.318298 5.298376 6.722695 5.192535 6.281376 7.044931 6.224845 7.552114 4.352176 5.196250 2.850574 5.173709 2.450613 6.405528 2.449549 6.356214 1.415189 7.391641 1.413722 7.380035 0.000000 3.195326 2.834701 4.410882 1.101534 2.258144 2.239346 3.282440 3.375024 2.699809 3.275245 2.157458 3.241968 4.609095 5.782824 5.204697 7.036949 6.153147 5.976810 5.337933 8.204968 7.038949 7.317639 6.347181 8.333408 7.129331 0.000000 3.205271 4.432578 2.825231 2.258327 1.101215 3.270746 2.239652 3.376091 3.250632 2.679837 3.261613 2.157755 4.622776 5.227946 5.803521 6.523198 6.782783 4.949145 6.301191 7.383396 7.984562 6.040468 7.585698 7.179675 8.343996 2.497373 0.000000 3.978392 3.043909 5.449914 2.265575 3.456153 1.096285 3.345540 2.280827 2.266014 3.328840 2.821649 4.293610 2.971077 4.455293 2.923249 5.401112 3.989703 5.246884 2.703943 6.761816 4.674615 6.640018 3.647785 7.300495 4.537616 2.706923 4.265598 0.000000 3.969121 5.421615 3.083905 3.458207 2.279207 3.346168 1.096345 2.281994 3.327794 2.258687 4.278797 2.847179 2.991344 3.002605 4.463066 4.102347 5.464889 2.775910 5.181842 4.808467 6.807869 3.744486 6.585203 4.664401 7.293689 4.281636 2.723106 4.361872 0.000000 5.591740 5.197196 6.285574 3.245690 3.835585 2.338455 3.418633 3.363209 1.092516 2.212349 4.616398 5.265690 4.419466 5.618882 4.836762 6.407019 6.186592 6.335986 4.325324 7.645072 6.940615 7.588455 5.353189 8.174228 6.589893 3.142963 4.054675 2.691572 4.359805 0.000000 5.581122 6.281183 5.186315 3.841556 3.240133 3.414289 2.335935 3.356684 2.213426 1.092467 5.261840 4.610488 4.419019 4.973928 5.510650 5.767748 6.841643 5.264927 5.547857 6.653630 7.952719 6.226897 6.873723 6.861500 7.972732 4.089286 3.122147 4.363125 2.674775 2.710544 0.000000 6.556694 7.043235 6.711953 6.270101 6.125200 5.109588 4.823986 3.902952 5.543452 5.385133 6.535019 6.352262 2.718962 2.179412 2.749957 1.095722 3.159308 3.435448 3.371705 2.174518 4.037866 3.914613 4.200754 3.441004 4.493868 7.231936 7.019176 5.262795 4.718319 6.244353 5.958727 0.000000 4.816694 4.960584 5.811345 5.420635 5.679569 4.771493 5.172562 3.881208 6.000050 6.192657 4.872835 5.330591 2.731863 2.859842 2.177764 3.244096 1.095613 3.559239 3.435633 4.175565 2.176586 4.420963 3.918538 4.693422 3.442948 6.422855 6.771311 4.609427 5.377883 6.805667 7.136930 3.357603 0.000000 3.299699 5.085498 2.559336 4.241436 3.372765 4.305254 2.941872 2.963685 5.065521 4.444140 4.158619 2.715126 2.793437 2.187025 4.071242 3.439804 4.425802 1.093901 5.313775 3.915082 5.825095 2.164684 6.527951 3.433972 6.748069 5.297510 4.178431 5.000447 2.504443 6.151986 5.109672 4.348569 3.866171 0.000000 5.842977 5.266776 6.852580 4.422604 5.085866 2.851994 4.164265 2.927017 3.182785 3.949116 5.017616 5.918190 2.758939 3.974661 2.178776 4.263890 3.436525 5.243650 1.096557 5.646850 3.916929 6.419734 2.177171 6.595997 3.441570 4.992661 5.906971 2.476529 4.858476 3.419804 4.744375 3.680506 4.341229 5.509392 0.000000 7.961890 8.946797 7.516745 8.131235 7.607445 7.218291 6.301954 5.797932 7.563359 7.054815 8.318095 7.556013 4.698145 3.454452 5.055709 2.173314 5.108131 3.917886 5.857940 1.095826 5.958261 3.437339 6.606393 2.180807 6.659925 9.156171 8.393667 7.550642 5.779266 8.354121 7.414614 2.498870 4.850843 5.010811 6.149492 0.000000 6.721991 6.069738 8.130745 7.047296 7.697611 6.215929 7.242897 5.768113 7.443109 7.975296 6.418618 7.494872 4.705628 5.119871 3.450797 5.108749 2.173274 6.021895 3.916497 6.008405 1.095641 6.798128 3.438348 6.802519 2.180402 7.871149 8.792644 5.635844 7.626109 7.992610 8.950226 4.744608 2.502246 6.354245 5.012543 6.344116 0.000000 5.581853 7.490843 4.230503 6.675143 5.614651 6.655519 4.990648 5.195665 7.200512 6.345105 6.602427 4.895978 4.729154 3.450527 5.870000 3.914291 5.969997 2.171038 7.142355 3.438123 7.285072 1.095555 8.273152 2.180957 8.341818 7.701514 6.197165 7.353878 4.153478 8.265019 6.730123 5.009941 5.214217 2.479876 7.376307 4.347891 7.622421 0.000000 7.493001 6.322895 8.906310 6.311315 7.270574 4.898151 6.560766 5.174553 5.431677 6.390005 6.529649 7.924622 4.722610 5.818648 3.452866 5.812287 3.918687 7.150202 2.175465 7.112746 3.439125 8.241908 1.095867 8.234182 2.179899 6.753543 8.145279 4.078525 7.269577 5.405630 7.187074 4.980274 5.014264 7.471011 2.502707 7.387394 4.347116 9.239986 0.000000 7.593828 9.142307 6.559265 8.304227 7.418586 7.837018 6.376640 6.297847 8.244192 7.453145 8.358950 7.003345 5.450903 3.950635 6.261415 3.443564 6.255159 3.444949 7.373669 2.183340 7.357332 2.182065 8.325742 1.095681 8.326517 9.359017 8.072848 8.394216 5.565825 9.202295 7.745524 4.346745 5.627151 4.336671 7.646923 2.516716 7.634989 2.517419 9.228298 0.000000 7.860960 6.678664 9.438469 7.417168 8.349954 6.273557 7.795623 6.265438 7.230353 8.062876 7.124140 8.575394 5.447824 6.260500 3.946227 6.153443 3.443604 7.460805 3.443315 7.269064 2.182750 8.402528 2.181675 8.327754 1.095657 8.015928 9.367276 5.434447 8.385246 7.446308 8.980602 5.421175 4.348191 7.809393 4.347479 7.478310 2.514743 9.349574 2.514766 9.233120 0.000000 C22H16O3 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 0 312.2335999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,9,10,14,15,6,7,13,8,4,5,11,12,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.3,22.3,23.1,24.1/rA:41OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s7;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2651880 0.2243360 0.1610409 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= 16653 NPrTT= 86478 LenC2= 14850 LenP2D= 47686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.88D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 275 276 276 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.76726884872 -1071.53482344621 0.232445402513 -1072.01294203616 -0.478118589946 -1072.04833316967 -0.035391133510 -1072.12687273399 -0.078539564328 -1072.17298266976 -0.046109935767 -1072.17547594430 -0.002493274544 -1072.17568351859 -0.000207574285 -1072.17572550727 -0.000041988684 -1072.17573309281 -0.000007585540 -1072.17606462910 -0.000331536288 -1072.17607307921 -0.000008450112 -1072.17606765762 0.000005421591 -1072.17607388088 -0.000006223257 -1072.17607416416 -0.000000283283 -1072.17607416486 -0.000000000695 -1072.17607416552 -0.000000000663 -1072.17607416569 -0.000000000171 -1072.17607416561 0.000000000084 -1072.17607417 19 1.066865509350e+03 -6.679394247632e+03 2.448845931462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 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= 800000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 5.55D+02 1.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.11D+02 3.45D+00. 123 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 7.52D-01 1.09D-01. 123 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.10D-04 2.07D-03. 103 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 6.94D-08 1.98D-05. 17 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 9.57D-12 2.96D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.86D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.495 10.635 274.983 15.605 -11.746 185.734 429.679 39.327 555.487 33.654 -37.107 362.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8569.400S 2018-02-22T23:20:10.000+01:00 -18.83366 -18.79207 -18.79160 -10.05506 -10.05378 -9.95557 -9.95487 -9.94537 -9.94395 -9.93086 -9.92975 -9.92924 -9.92876 -9.92373 -9.92301 -9.91255 -9.91199 -9.91190 -9.91078 -9.90997 -9.90962 -9.90918 -9.90849 -9.90823 -9.90737 -1.04356 -1.00004 -0.95864 -0.84775 -0.79218 -0.77734 -0.74070 -0.72910 -0.69921 -0.68062 -0.67929 -0.67538 -0.66412 -0.62324 -0.61190 -0.56912 -0.55768 -0.55227 -0.54365 -0.54016 -0.51864 -0.50707 -0.50045 -0.48163 -0.47006 -0.46526 -0.43891 -0.43093 -0.42612 -0.41960 -0.41196 -0.40590 -0.40222 -0.39372 -0.39171 -0.38752 -0.38330 -0.37850 -0.37624 -0.37427 -0.37183 -0.35220 -0.35087 -0.33876 -0.33060 -0.32816 -0.32160 -0.32005 -0.31691 -0.30742 -0.30172 -0.29130 -0.29098 -0.26690 -0.26302 -0.24197 -0.24158 -0.23518 -0.23133 -0.22814 -0.20190 -0.09205 -0.07022 -0.06797 -0.05355 -0.04753 -0.04631 -0.03590 0.00254 0.05137 0.07451 0.08153 0.08432 0.08819 0.09261 0.09744 0.09912 0.10512 0.11002 0.11296 0.11688 0.12556 0.12676 0.13005 0.13588 0.13693 0.13906 0.14269 0.14917 0.15303 0.15817 0.16461 0.16998 0.18560 0.18969 0.19880 0.20246 0.20515 0.20869 0.21524 0.22355 0.22716 0.23292 0.23711 0.24779 0.25075 0.25553 0.26302 0.26492 0.27203 0.27877 0.28284 0.28941 0.29603 0.29771 0.30072 0.30644 0.31701 0.31995 0.32597 0.32820 0.33395 0.34220 0.34902 0.35270 0.35551 0.35776 0.36306 0.36773 0.37139 0.37647 0.37920 0.38417 0.39050 0.39417 0.39999 0.40252 0.40526 0.41003 0.41927 0.42017 0.42859 0.43097 0.43743 0.44234 0.44697 0.45082 0.45492 0.46086 0.47163 0.47642 0.48890 0.49391 0.49913 0.50360 0.50570 0.51304 0.52349 0.54050 0.55657 0.56335 0.56948 0.58416 0.58877 0.59440 0.60307 0.60954 0.61839 0.62408 0.62710 0.63534 0.63919 0.64255 0.65034 0.66495 0.67627 0.68688 0.70066 0.71071 0.72592 0.73637 0.75330 0.75811 0.76639 0.80004 0.81420 0.83250 0.84916 0.86890 0.87141 0.88905 0.90033 0.90797 0.91716 0.92275 0.92525 0.94093 0.94660 0.95322 0.97199 0.98466 0.99691 1.00520 1.02597 1.03812 1.04546 1.06951 1.08258 1.11383 1.12051 1.12969 1.14778 1.16062 1.16404 1.17499 1.19565 1.21980 1.23940 1.25208 1.26450 1.28334 1.31852 1.34770 1.36334 1.38301 1.42850 1.50418 1.51622 1.56961 1.66382 1.70317 1.71827 22.29343 22.35926 22.41672 22.44785 22.46707 22.51032 22.55214 22.55457 22.56270 22.59280 22.60446 22.61344 22.62297 22.66064 22.66253 22.66959 22.68483 22.68804 22.70185 22.77485 22.78261 22.81173 41.47856 41.51752 41.53198 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 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 -0.190339 -0.150198 -0.172677 -0.286996 -0.277897 -0.411043 -0.412345 0.277533 -0.220159 -0.217310 0.174397 0.168701 0.043633 0.298379 0.276736 -0.391022 -0.380020 -0.407797 -0.422079 -0.232097 -0.225659 -0.254876 -0.240228 -0.248332 -0.243762 0.299713 0.298400 0.319158 0.316845 0.256296 0.255450 0.251372 0.253699 0.259534 0.252660 0.227162 0.229330 0.236104 0.227832 0.230972 0.230932 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 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 -0.190339 -0.150198 -0.172677 0.012717 0.020503 -0.091885 -0.095501 0.277533 0.036137 0.038140 0.174397 0.168701 0.043633 0.298379 0.276736 -0.139650 -0.126321 -0.148263 -0.169418 -0.004934 0.003671 -0.018772 -0.012395 -0.017360 -0.012831 0.00000 -3.45380677e-01 -3.32946159e-01 2.04696800e+00 2.39495167e+02 1.06348634e+01 2.74983279e+02 1.56046744e+01 -1.17459261e+01 1.85733878e+02 -10.7928 -8.2221 -0.0002 0.0003 0.0006 4.6548 28.4810 32.6552 42.9908 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 28.1602 32.6066 42.9720 63.4653 66.1726 70.6586 84.7145 117.7724 131.9748 195.8019 204.6195 231.4131 234.6300 249.8026 294.4143 319.5116 340.0061 402.1251 404.5638 408.1512 426.9478 453.5780 490.8524 502.9396 569.1403 585.0332 598.0244 611.5581 615.4102 624.4711 630.0428 647.4931 657.8488 686.2442 704.9103 707.5779 745.2996 755.0398 762.3750 782.0026 800.2005 810.2106 815.8748 825.8265 855.6217 858.9539 876.8526 891.3484 894.5184 920.4981 924.0222 931.6248 933.3059 946.6022 965.2638 980.0078 981.9563 989.1191 989.9943 997.6346 997.8955 1000.4205 1025.8686 1029.5198 1042.1583 1081.7042 1082.1823 1085.4455 1101.7808 1110.4266 1129.9426 1157.0093 1172.6639 1173.1357 1173.7713 1190.6751 1193.2583 1214.8847 1217.2606 1235.1087 1256.6685 1268.9194 1273.3096 1281.9585 1297.8924 1319.4018 1323.8006 1370.9768 1375.3751 1432.4230 1433.4125 1479.0581 1484.3016 1572.1340 1581.1624 1583.1576 1607.2913 1609.5113 1679.0840 1692.7518 1762.3672 3065.0426 3077.1436 3121.0076 3124.9145 3127.4926 3129.0616 3131.7980 3134.6929 3140.0056 3146.8400 3149.5908 3160.3342 3165.2452 3167.1002 3174.4308 3198.2798 7.3118 5.7235 5.1855 4.2663 4.7783 7.7410 5.2023 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