Gaussian 09 GINC-KIMIK2073 CBGUSER 000267432 EM64L-G09RevD.01 2-Mar-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 324.2442999999998 0 1 AuxInfo=1/0/N:26,21,24,25,19,20,17,18,22,23,12,13,14,15,5,16,8,9,10,11,6,7,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s4;s6;s7s9;s3s5;s8;s8;s9;s10;s11;s14;s15s17;s12;s13;s19s20;s16;s16;s22;s23;s24s25;s5;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1355.inp" -scrdir="/scratch/" chk=000267432.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 000267432 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 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 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 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 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 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 2 3 4 4 4 4 5 5 5 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 6 7 11 5 6 7 8 11 27 28 9 10 12 13 10 14 15 16 19 29 20 30 17 31 18 32 22 23 18 33 34 21 35 21 36 37 24 38 25 39 26 40 26 41 42 1.2026 1.2025 1.2129 1.5328 1.5611 1.5612 1.5185 1.5163 1.1155 1.1147 1.4929 1.4933 1.4037 1.4034 1.4147 1.3855 1.3855 1.4949 1.397 1.0939 1.3972 1.0936 1.4087 1.0905 1.4088 1.0905 1.402 1.4042 1.395 1.0906 1.0906 1.3981 1.0894 1.3979 1.0893 1.0883 1.3971 1.0902 1.3971 1.0936 1.3996 1.089 1.3984 1.0892 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 11 11 27 1 1 4 2 2 4 4 4 12 6 6 10 7 7 9 3 3 5 8 8 19 8 8 20 9 9 17 10 10 18 11 11 22 14 14 18 15 15 17 12 12 21 13 13 21 19 19 20 16 16 24 16 16 25 22 22 26 23 23 26 24 24 25 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 26 26 26 6 7 8 7 8 8 11 27 28 27 28 28 4 9 9 4 10 10 12 13 13 10 14 14 9 15 15 5 16 16 19 29 29 20 30 30 17 31 31 18 32 32 22 23 23 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 110.9735 111.3179 108.7118 103.5334 111.2353 111.0323 115.306 108.8681 108.5174 108.7484 109.4211 105.5338 125.2317 127.2293 107.539 125.3197 127.1727 107.5076 120.2592 120.4626 119.23 110.3285 128.6409 121.0237 110.3473 128.627 121.0187 122.3108 121.4754 116.1949 120.2825 120.4537 119.2628 120.2702 120.5236 119.2048 118.0584 120.8873 121.0535 118.0602 120.8868 121.0524 122.3717 117.8431 119.7786 120.9171 119.2295 119.8526 120.9203 119.2296 119.8493 120.2878 119.6722 120.0399 120.3001 119.6616 120.0382 119.6099 120.191 120.1988 119.9613 120.5036 119.5322 120.1149 119.3578 120.5265 120.1163 119.9142 119.9694 119.9358 119.9289 120.1347 120.087 119.9228 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 27 27 28 28 1 1 4 4 2 2 4 4 4 4 13 13 4 4 12 12 6 6 14 14 6 6 10 10 7 7 9 9 3 3 5 5 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 23 23 11 11 22 22 14 14 33 33 12 12 35 35 13 13 36 36 16 16 38 38 16 16 39 39 22 22 40 40 23 23 41 41 4 4 4 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 27 28 11 27 28 11 27 28 1 9 1 9 1 9 2 10 2 10 2 10 12 13 12 13 12 13 3 16 3 16 3 16 10 14 10 14 9 15 9 15 19 29 19 29 20 30 20 30 7 15 7 15 17 31 17 31 18 32 18 32 22 23 22 23 21 35 21 35 21 36 21 36 18 33 18 33 17 34 17 34 24 38 24 38 25 39 25 39 15 34 15 34 20 37 20 37 19 37 19 37 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 42 -58.6141 178.8852 64.4961 56.1331 -66.3676 179.2434 178.7441 56.2434 -58.1457 -52.1954 127.745 -171.7151 8.2253 68.973 -111.0866 52.5265 -127.5249 171.8098 -8.2416 -68.7389 111.2096 -87.8789 89.5772 149.6375 -32.9064 34.9044 -147.6395 0.2575 -178.183 122.8221 -55.6184 -122.372 59.1875 174.5417 -4.4994 -5.3971 175.5617 -174.6026 4.4291 5.45 -175.5182 179.0168 -0.6096 1.5294 -178.0969 -179.0191 0.5544 -1.537 178.0366 -0.034 -179.1514 179.0921 -0.0253 179.2712 -0.4235 0.3204 -179.3743 -179.2292 0.4774 -0.2884 179.4181 151.7828 -27.282 -29.7627 151.1726 -0.542 179.5667 179.0888 -0.8026 0.5577 -179.5481 -179.0215 0.8727 -0.3025 -179.981 179.3916 -0.2869 0.3057 179.9854 -179.4004 0.2794 -179.632 -0.2572 -0.5847 178.79 -179.9778 0.3544 0.9323 -178.7355 -0.0105 -179.6883 179.6661 -0.0117 -0.4525 179.7651 179.4385 -0.344 0.4447 -179.7729 -179.4491 0.3333 -0.0889 179.8153 -179.4698 0.4345 -0.6037 179.6798 179.0602 -0.6564 0.4201 -179.7783 -179.4841 0.3175 -0.0729 -179.8743 179.643 -0.1584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15249 LenP2D= 48052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00427 0.00515 0.00527 0.00737 0.01127 0.01467 0.01591 0.01675 0.01731 0.02029 0.02032 0.02051 0.02060 0.02072 0.02073 0.02080 0.02087 0.02093 0.02098 0.02103 0.02107 0.02110 0.02113 0.02116 0.02118 0.02121 0.02122 0.02122 0.02130 0.02160 0.02172 0.02693 0.03159 0.03314 0.03761 0.05441 0.05510 0.05954 0.08732 0.09349 0.11876 0.12652 0.15606 0.15952 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.16041 0.19649 0.21889 0.21999 0.22000 0.22009 0.22015 0.22618 0.23195 0.23493 0.23814 0.24403 0.24465 0.24787 0.24889 0.24972 0.25367 0.26038 0.26331 0.26783 0.27036 0.29678 0.30793 0.31723 0.31934 0.32031 0.32701 0.33418 0.34380 0.34399 0.34435 0.34735 0.34742 0.34756 0.34772 0.34833 0.34885 0.34887 0.34905 0.34920 0.34950 0.35052 0.35310 0.38460 0.41498 0.41526 0.41674 0.41848 0.42331 0.43438 0.45165 0.45255 0.45390 0.45566 0.45852 0.45901 0.45986 0.46159 0.46908 0.46963 0.49454 0.75496 0.99723 1.03543 RFO step: Lambda=-5.57747009D-08. 1 2 0.00117429 0.00000082 0.00000033 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.37808 2.37795 2.39709 2.92163 2.94148 2.94342 2.94067 2.89014 2.09186 2.09230 2.81617 2.81555 2.68271 2.68208 2.67813 2.66120 2.66126 2.82811 2.66945 2.06908 2.67015 2.06850 2.67281 2.06826 2.67278 2.06827 2.68656 2.68735 2.68814 2.07033 2.07031 2.67094 2.07099 2.67040 2.07101 2.07070 2.66581 2.06898 2.66054 2.06931 2.67344 2.06984 2.67686 2.06984 2.07074 1.96851 1.96812 1.89020 1.78446 1.92820 1.92325 1.96399 1.90136 1.90044 1.91414 1.91292 1.86848 2.18801 2.20999 1.88508 2.18827 2.21007 1.88475 2.09907 2.10688 2.07482 1.91556 2.25233 2.11490 1.91546 2.25219 2.11513 2.09007 2.11352 2.07959 2.10265 2.09103 2.08950 2.10215 2.09309 2.08794 2.05798 2.10213 2.12306 2.05790 2.10207 2.12319 2.13445 2.06728 2.08145 2.11026 2.09151 2.08140 2.11017 2.09143 2.08156 2.10168 2.08567 2.09583 2.10213 2.08526 2.09579 2.08286 2.10026 2.10007 2.09878 2.10173 2.08267 2.10187 2.06189 2.11943 2.09577 2.09342 2.09399 2.09405 2.09481 2.09432 2.09445 2.09363 2.09511 -1.00811 -3.13473 1.11633 1.00244 -1.12418 3.12687 3.13549 1.00887 -1.02326 -0.78857 2.36763 -2.90694 0.24925 1.32960 -1.79739 0.78699 -2.36870 2.90564 -0.25005 -1.32736 1.80013 -1.49821 1.56788 2.62103 -0.59606 0.66203 -2.55505 0.00644 -3.13541 2.12580 -1.01606 -2.11089 1.03044 2.99195 -0.11912 -0.16448 3.00764 -2.98935 0.12108 0.16657 -3.00619 3.08050 -0.06001 0.01302 -3.12749 -3.08045 0.05595 -0.01332 3.12308 -0.00138 -3.11467 3.11251 -0.00079 3.11414 -0.02025 0.00613 -3.12826 -3.11240 0.02244 -0.00510 3.12974 3.14076 -0.00151 -0.00057 3.14036 -0.00470 3.13775 3.13581 -0.00493 0.00530 -3.13810 -3.13111 0.00867 -0.00561 -3.14151 3.12869 -0.00721 0.00559 3.14154 -3.12916 0.00679 3.14106 -0.00065 0.00015 -3.14156 -3.14112 -0.00008 -0.00017 3.14086 -0.00025 -3.13623 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0.00006 0.00008 -0.00003 0.00004 -0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00005 0.00002 -0.00001 0.00009 -0.00006 0.00000 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 -0.00019 -0.00002 -0.00005 0.00003 0.00010 0.00019 -0.00035 0.00014 -0.00023 0.00021 0.00003 0.00008 -0.00006 -0.00003 -0.00004 0.00004 0.00000 0.00008 -0.00001 -0.00007 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00007 0.00006 -0.00013 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00015 0.00012 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00106 0.00146 0.00154 0.00096 0.00137 0.00145 0.00095 0.00136 0.00143 -0.00003 0.00013 0.00015 0.00032 0.00005 0.00022 -0.00020 -0.00035 -0.00017 -0.00032 -0.00012 -0.00027 -0.00012 -0.00009 -0.00029 -0.00026 -0.00031 -0.00027 -0.00118 -0.00102 -0.00166 -0.00149 -0.00163 -0.00147 -0.00006 -0.00005 -0.00022 -0.00021 0.00005 0.00005 0.00020 0.00020 0.00009 0.00011 0.00005 0.00007 -0.00008 -0.00010 -0.00005 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00071 0.00072 0.00055 0.00056 0.00001 -0.00004 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00007 0.00003 -0.00003 0.00008 0.00008 -0.00003 0.00003 -0.00008 -0.00002 0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00002 2.37807 2.37796 2.39707 2.92166 2.94146 2.94347 2.94069 2.89013 2.09195 2.09224 2.81617 2.81550 2.68274 2.68211 2.67817 2.66117 2.66124 2.82804 2.66942 2.06905 2.67011 2.06848 2.67277 2.06825 2.67275 2.06826 2.68651 2.68734 2.68811 2.07032 2.07030 2.67090 2.07097 2.67036 2.07099 2.07068 2.66579 2.06897 2.66051 2.06931 2.67340 2.06983 2.67685 2.06982 2.07072 1.96864 1.96793 1.89018 1.78441 1.92823 1.92335 1.96417 1.90101 1.90059 1.91391 1.91313 1.86851 2.18809 2.20994 1.88505 2.18822 2.21011 1.88476 2.09915 2.10687 2.07475 1.91557 2.25232 2.11490 1.91541 2.25223 2.11512 2.09013 2.11359 2.07946 2.10269 2.09104 2.08946 2.10218 2.09308 2.08791 2.05797 2.10211 2.12308 2.05789 2.10207 2.12320 2.13431 2.06740 2.08148 2.11027 2.09153 2.08137 2.11018 2.09145 2.08154 2.10167 2.08569 2.09582 2.10213 2.08527 2.09578 2.08287 2.10025 2.10006 2.09878 2.10172 2.08268 2.10183 2.06190 2.11945 2.09576 2.09344 2.09399 2.09406 2.09479 2.09433 2.09446 2.09360 2.09513 -1.00705 -3.13326 1.11787 1.00340 -1.12282 3.12832 3.13644 1.01023 -1.02183 -0.78860 2.36776 -2.90679 0.24957 1.32966 -1.79717 0.78679 -2.36905 2.90547 -0.25037 -1.32748 1.79986 -1.49834 1.56780 2.62074 -0.59631 0.66173 -2.55532 0.00526 -3.13643 2.12414 -1.01755 -2.11252 1.02897 2.99189 -0.11916 -0.16471 3.00743 -2.98930 0.12113 0.16677 -3.00598 3.08058 -0.05990 0.01307 -3.12741 -3.08053 0.05585 -0.01336 3.12302 -0.00137 -3.11467 3.11251 -0.00079 3.11415 -0.02024 0.00615 -3.12824 -3.11242 0.02245 -0.00512 3.12976 3.14147 -0.00078 -0.00002 3.14091 -0.00469 3.13771 3.13580 -0.00499 0.00528 -3.13807 -3.13112 0.00871 -0.00562 -3.14150 3.12868 -0.00720 0.00562 3.14153 -3.12917 0.00674 3.14108 -0.00059 0.00015 -3.14152 -3.14111 -0.00010 -0.00016 3.14085 -0.00026 -3.13620 3.13565 -0.00029 -0.00358 3.13961 3.13720 -0.00279 0.00329 -3.13990 -3.13653 0.00346 -0.00014 3.14138 3.14153 -0.00014 0.00016 3.14146 -3.14083 0.00047 0.00014 -3.14141 -3.14138 0.00027 -0.00015 3.14140 -3.14145 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.005704 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.552545e-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 1 2 3 4 4 4 4 5 5 5 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 6 7 11 5 6 7 8 11 27 28 9 10 12 13 10 14 15 16 19 29 20 30 17 31 18 32 22 23 18 33 34 21 35 21 36 37 24 38 25 39 26 40 26 41 42 1.2584 1.2584 1.2685 1.5461 1.5566 1.5576 1.5561 1.5294 1.107 1.1072 1.4903 1.4899 1.4196 1.4193 1.4172 1.4082 1.4083 1.4966 1.4126 1.0949 1.413 1.0946 1.4144 1.0945 1.4144 1.0945 1.4217 1.4221 1.4225 1.0956 1.0956 1.4134 1.0959 1.4131 1.0959 1.0958 1.4107 1.0949 1.4079 1.095 1.4147 1.0953 1.4165 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 11 11 27 1 1 4 2 2 4 4 4 12 6 6 10 7 7 9 3 3 5 8 8 19 8 8 20 9 9 17 10 10 18 11 11 22 14 14 18 15 15 17 12 12 21 13 13 21 19 19 20 16 16 24 16 16 25 22 22 26 23 23 26 24 24 25 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 26 26 26 6 7 8 7 8 8 11 27 28 27 28 28 4 9 9 4 10 10 12 13 13 10 14 14 9 15 15 5 16 16 19 29 29 20 30 30 17 31 31 18 32 32 22 23 23 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 112.7875 112.7648 108.3007 102.2418 110.4776 110.1942 112.5282 108.9399 108.8874 109.672 109.6022 107.0558 125.3636 126.6232 108.0072 125.3785 126.6276 107.9884 120.2676 120.7155 118.8784 109.7535 129.0488 121.1749 109.7475 129.0408 121.1879 119.752 121.096 119.1519 120.4728 119.8074 119.7197 120.4443 119.9251 119.6299 117.9135 120.4429 121.6423 117.9091 120.44 121.6497 122.2951 118.4465 119.2584 120.909 119.835 119.2552 120.904 119.8304 119.2648 120.4174 119.5003 120.0823 120.4434 119.4767 120.0798 119.339 120.336 120.325 120.2513 120.4205 119.3282 120.428 118.1377 121.4343 120.079 119.9444 119.9766 119.9803 120.0238 119.9959 120.0029 119.9561 120.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 27 27 28 28 1 1 4 4 2 2 4 4 4 4 13 13 4 4 12 12 6 6 14 14 6 6 10 10 7 7 9 9 3 3 5 5 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 23 23 11 11 22 22 14 14 33 33 12 12 35 35 13 13 36 36 16 16 38 38 16 16 39 39 22 22 40 40 23 23 41 4 4 4 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 27 28 11 27 28 11 27 28 1 9 1 9 1 9 2 10 2 10 2 10 12 13 12 13 12 13 3 16 3 16 3 16 10 14 10 14 9 15 9 15 19 29 19 29 20 30 20 30 7 15 7 15 17 31 17 31 18 32 18 32 22 23 22 23 21 35 21 35 21 36 21 36 18 33 18 33 17 34 17 34 24 38 24 38 25 39 25 39 15 34 15 34 20 37 20 37 19 37 19 37 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 -57.7603 -179.6067 63.9609 57.4354 -64.411 179.1566 179.6504 57.8039 -58.6285 -45.1814 135.6553 -166.5556 14.2812 76.1806 -102.9826 45.0912 -135.7166 166.4809 -14.3268 -76.0524 103.1398 -85.8413 89.8332 150.1739 -34.1516 37.9318 -146.3937 0.3691 -179.646 121.7993 -58.2158 -120.9451 59.0397 171.426 -6.8248 -9.4243 172.3249 -171.277 6.9374 9.5437 -172.2419 176.4994 -3.4386 0.746 -179.1919 -176.4966 3.2056 -0.7629 178.9394 -0.0788 -178.4577 178.3335 -0.0453 178.4272 -1.1601 0.3513 -179.236 -178.3274 1.2856 -0.292 179.321 179.9522 -0.0863 -0.0324 179.9291 -0.2693 179.7797 179.6687 -0.2823 0.3036 -179.8002 -179.3995 0.4967 -0.3212 -179.9953 179.2608 -0.4132 0.3203 179.9969 -179.2878 0.3888 179.9697 -0.037 0.0084 -179.9982 -179.9727 -0.0044 -0.01 179.9583 -0.0142 -179.6926 179.6617 -0.0167 -0.2009 179.8847 179.7499 -0.1645 0.1838 -179.9018 -179.7117 0.2027 -0.0071 179.9872 179.9995 -0.0062 0.0101 179.9914 -179.9571 0.0241 0.0071 -179.9874 -179.9871 0.0184 -0.0086 179.9859 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2442999999998 AuxInfo=1/0/N:26,21,24,25,19,20,17,18,22,23,12,13,14,15,5,16,8,9,10,11,6,7,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s4;s6;s7s9;s3s5;s8;s8;s9;s10;s11;s14;s15s17;s12;s13;s19s20;s16;s16;s22;s23;s24s25;s5;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.746145 0.000000 3.498901 3.445726 0.000000 2.459545 2.460459 2.842773 0.000000 3.024814 3.035333 2.395051 1.532796 0.000000 1.202584 3.617667 2.929493 1.561120 2.549423 0.000000 3.617310 1.202487 2.895826 1.561164 2.554715 2.452545 0.000000 3.136552 3.132196 4.332139 1.518534 2.479685 2.541713 2.538665 0.000000 2.418131 3.544239 3.214399 2.463844 3.622293 1.492903 2.387541 3.469645 0.000000 3.544023 2.417832 3.197026 2.463707 3.624519 2.386934 1.493306 3.468086 1.414670 0.000000 3.500799 3.474414 1.212867 2.575972 1.516311 3.070626 3.053931 3.874110 3.811135 3.803624 0.000000 4.520576 2.982304 5.158701 2.534662 3.291315 3.797805 2.908301 1.403688 4.446191 4.040479 4.662043 0.000000 2.988227 4.513281 5.189203 2.536985 3.309530 2.905106 3.788179 1.403393 4.024878 4.427934 4.693124 2.421517 0.000000 3.089200 4.799208 4.153883 3.820946 4.912273 2.594547 3.702216 4.719521 1.385524 2.437493 4.924325 5.712106 5.051782 0.000000 4.799175 3.088260 4.127166 3.820734 4.915671 3.701580 2.594726 4.717046 2.437398 1.385484 4.912888 5.070211 5.688972 2.842725 0.000000 4.688336 4.630973 2.366211 3.930846 2.556350 4.470411 4.438191 5.034400 5.282359 5.266956 1.494855 5.705150 5.757888 6.329908 6.304352 0.000000 4.472668 5.159454 4.902864 4.805583 5.931433 3.832349 4.255791 5.698748 2.395920 2.777450 5.825519 6.478660 6.187685 1.408746 2.439344 7.221264 0.000000 5.159855 4.471833 4.891819 4.805477 5.932813 4.255252 3.832661 5.697695 2.777347 2.395922 5.820805 6.210952 6.453317 2.439291 1.408762 7.210321 1.395028 0.000000 5.476132 4.291739 6.516442 3.820478 4.507538 4.920021 4.269423 2.428907 5.602899 5.285878 5.951451 1.396992 2.793689 6.772350 6.238961 6.897408 7.538243 7.308789 0.000000 4.301817 5.465541 6.540721 3.822084 4.520963 4.270301 4.910066 2.428699 5.275518 5.587080 5.975944 2.793396 1.397220 6.226692 6.750478 6.941195 7.290211 7.515442 2.416657 0.000000 5.392171 5.380456 7.115266 4.328324 5.018544 5.114672 5.108294 2.809968 5.955164 5.951674 6.518342 2.424116 2.424326 6.998130 6.991868 7.449039 7.902090 7.899299 1.398092 1.397935 0.000000 5.066296 5.532022 3.594207 4.502124 2.992085 5.085114 5.328793 5.292988 6.158846 6.276813 2.538612 5.959417 5.780132 7.231514 7.432782 1.402033 8.263248 8.350456 6.965694 6.813447 7.353779 0.000000 5.798673 5.213687 2.842396 5.012780 3.782265 5.493120 5.180100 6.226552 6.038248 5.876859 2.483386 6.795687 7.060049 6.973700 6.691282 1.404219 7.676629 7.552322 8.040216 8.264619 8.707293 2.427570 0.000000 6.397618 6.732145 4.759487 5.885600 4.364813 6.467041 6.638973 6.630418 7.509651 7.595991 3.811270 7.205989 7.086903 8.542380 8.694701 2.423610 9.542551 9.609860 8.144210 8.039453 8.532368 1.397056 2.797189 0.000000 6.993753 6.471680 4.223747 6.284496 4.939618 6.793846 6.519835 7.395513 7.412856 7.269905 3.776414 7.908836 8.163203 8.327956 8.071135 2.427410 9.042105 8.927142 9.076983 9.299223 9.720186 2.801589 1.397090 2.424152 0.000000 7.249996 7.137373 5.012079 6.651653 5.173618 7.209446 7.149911 7.568543 8.056845 8.026529 4.293537 8.087828 8.174505 9.028912 8.974824 2.799497 9.890404 9.866264 9.122695 9.199687 9.641904 2.423363 2.420163 1.399566 1.398378 0.000000 4.067374 2.878463 3.115545 2.167880 1.115504 3.511372 2.838221 2.676443 4.464189 4.179008 2.151943 3.008471 3.668155 5.813483 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6.292008 5.215578 1.090512 3.933202 6.662145 2.181444 3.430267 7.270092 6.363360 7.303819 7.439835 7.367717 8.725114 8.666882 9.275521 6.319871 5.549148 6.616105 4.650948 0.000000 5.698967 2.938168 4.601294 4.344035 5.331318 4.544326 2.886717 5.151431 3.430218 2.158669 5.321187 5.230451 6.268635 3.933166 1.090474 6.619383 3.430265 2.181416 6.370892 7.245881 7.293082 7.782651 6.889604 8.987268 8.226558 9.182520 5.584831 6.315108 4.687539 6.583885 5.023617 0.000000 5.217058 6.243662 5.804744 5.833841 6.935259 4.741648 5.345212 6.691449 3.384055 3.868022 6.769553 7.503361 7.065528 2.162050 3.424430 8.122713 1.090609 2.156428 8.511027 8.128459 8.794984 9.159417 8.528523 10.413181 9.866079 10.732452 7.769084 7.456667 7.556001 6.760683 2.503894 4.328009 0.000000 6.244101 5.216007 5.788252 5.833699 6.937405 5.344669 4.741879 6.689831 3.867918 3.384045 6.762424 7.089355 7.476115 3.424363 2.162064 8.105509 2.156390 1.090607 8.147307 8.485329 8.790457 9.299088 8.328951 10.522780 9.678252 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2.424285 0.000000 3.235517 3.230246 4.308364 1.556135 2.514512 2.557194 2.553637 0.000000 2.458046 3.585760 3.250546 2.465349 3.711274 1.490252 2.378072 3.409428 0.000000 3.586273 2.457734 3.251519 2.465631 3.711656 2.378429 1.489925 3.407291 1.417208 0.000000 3.447802 3.441313 1.268486 2.557586 1.529396 3.061351 3.058286 3.901356 3.918726 3.917931 0.000000 4.634413 3.107726 5.155937 2.581450 3.316447 3.829236 2.950496 1.419630 4.404806 3.989245 4.694488 0.000000 3.115108 4.625174 5.175974 2.586923 3.359588 2.941848 3.813456 1.419297 3.956124 4.368912 4.734580 2.444572 0.000000 3.131755 4.861819 4.256616 3.842921 5.035338 2.616911 3.717038 4.653321 1.408246 2.461275 5.088386 5.659016 4.953695 0.000000 4.862565 3.131421 4.258694 3.843226 5.036013 3.717538 2.616556 4.649778 2.461461 1.408279 5.087533 4.994221 5.613092 2.875463 0.000000 4.627508 4.613242 2.410335 3.950636 2.609349 4.470554 4.463726 5.123434 5.382915 5.380230 1.496572 5.805692 5.862784 6.483892 6.479810 0.000000 4.520012 5.221887 5.056573 4.828740 6.068884 3.853407 4.277071 5.613555 2.418375 2.804255 6.027292 6.395654 6.065905 1.414390 2.467922 7.417437 0.000000 5.222634 4.519512 5.057544 4.828889 6.069213 4.277621 3.852991 5.612090 2.804458 2.418333 6.027022 6.115594 6.343645 2.467997 1.414373 7.415766 1.422501 0.000000 5.618814 4.439270 6.526674 3.883767 4.535334 4.974201 4.331449 2.458620 5.565509 5.241158 5.991232 1.412614 2.821621 6.706732 6.153138 7.009952 7.430748 7.189818 0.000000 4.452158 5.605208 6.542712 3.887471 4.567123 4.329742 4.958535 2.458298 5.218327 5.535024 6.022899 2.821027 1.412980 6.124495 6.664217 7.057540 7.149411 7.384309 2.439639 0.000000 5.552620 5.537661 7.129382 4.402773 5.058455 5.183512 5.175079 2.848158 5.913945 5.908762 6.566992 2.452529 2.452919 6.914644 6.905020 7.570793 7.772468 7.768179 1.413398 1.413114 0.000000 5.316903 5.301138 3.702741 4.537095 3.004138 5.267929 5.260443 5.369511 6.372857 6.369680 2.556240 5.913823 5.985856 7.552182 7.547058 1.421667 8.566066 8.563913 6.932294 6.994067 7.426119 0.000000 5.472590 5.455356 2.833866 5.063744 3.899755 5.351578 5.343351 6.379734 6.045396 6.041965 2.507905 7.081665 7.134714 6.971457 6.966024 1.422085 7.782589 7.780297 8.341148 8.386485 8.933861 2.453508 0.000000 6.588993 6.569536 4.866075 5.946665 4.414784 6.626038 6.616832 6.752786 7.713546 7.709418 3.842503 7.239517 7.317137 8.844105 8.837167 2.455994 9.842053 9.839058 8.192141 8.261051 8.669541 1.410685 2.827490 0.000000 6.713480 6.692858 4.241504 6.355633 5.065210 6.690849 6.681066 7.578673 7.443440 7.439105 3.809366 8.218928 8.281124 8.351922 8.344690 2.456113 9.166573 9.163431 9.411990 9.466617 9.988993 2.830082 1.407896 2.451974 0.000000 7.199933 7.178272 5.083134 6.729585 5.274265 7.241424 7.231175 7.740867 8.180980 8.176338 4.331959 8.289542 8.362526 9.198855 9.190977 2.835963 10.111306 10.107866 9.348313 9.413351 9.873815 2.447847 2.445787 1.414721 1.416532 0.000000 4.103645 2.880816 3.149239 2.174088 1.106965 3.528743 2.854902 2.713264 4.516751 4.229301 2.168931 3.030262 3.725596 5.898472 5.448995 2.877859 6.819183 6.631641 4.183114 4.710467 4.907544 2.936285 4.213991 4.278502 5.236801 5.264495 0.000000 2.874620 4.105468 3.143982 2.173579 1.107200 2.850224 3.529176 2.719508 4.225274 4.515039 2.168211 3.686253 3.096103 5.443915 5.897061 2.882665 6.627295 6.816448 4.684093 4.236532 4.920061 2.946141 4.217475 4.288854 5.242519 5.273036 1.780513 0.000000 5.145890 2.352823 4.964106 2.777166 3.388760 4.175477 2.622919 2.181622 4.554440 3.816856 4.565343 1.094907 3.439101 5.856881 4.665993 5.636793 6.431698 5.930192 2.174364 3.915896 3.441234 5.818097 6.830146 7.109343 7.956752 8.080224 2.902799 4.025113 0.000000 2.356187 5.140801 5.002820 2.788206 3.463597 2.601109 4.157400 2.182341 3.755374 4.499695 4.639022 3.439634 1.094604 4.586035 5.787463 5.740653 5.840638 6.346523 3.916148 2.173474 3.440559 5.946283 6.927774 7.247601 8.070246 8.211703 4.096035 3.012533 4.348722 0.000000 2.966240 5.758257 4.723109 4.360781 5.435430 2.909567 4.554070 5.092671 2.177824 3.452445 5.482993 6.244616 5.115273 1.094476 3.969825 6.795131 2.196041 3.467918 7.209763 6.259142 7.222435 7.819591 7.260955 9.071600 8.593022 9.417123 6.396271 5.644439 6.583328 4.534550 0.000000 5.758997 2.966040 4.726639 4.361069 5.436458 4.554459 2.909194 5.086599 3.452572 2.177827 5.481718 5.149532 6.199387 3.969832 1.094481 6.788440 3.467915 2.196108 6.279822 7.164230 7.205668 7.810962 7.252061 9.059816 8.580947 9.403796 5.650520 6.396024 4.611542 6.519760 5.064109 0.000000 5.274149 6.309136 5.979424 5.865377 7.085976 4.776584 5.371738 6.607521 3.416810 3.899665 6.991313 7.416424 6.938422 2.177754 3.451367 8.341171 1.095574 2.178768 8.391149 7.972592 8.647794 9.518247 8.621119 10.766039 9.980063 10.975604 7.876151 7.585362 7.491900 6.632299 2.533696 4.364256 0.000000 6.309934 5.273640 5.980927 5.865518 7.086430 5.372282 4.776136 6.605206 3.899859 3.416746 6.990930 6.989938 7.360776 3.451484 2.177680 8.338612 2.178863 1.095563 8.014599 8.339269 8.640837 9.514865 8.617583 10.761271 9.975102 10.970117 7.590201 7.873651 6.727526 7.402198 4.364294 2.533721 2.493472 0.000000 6.657709 4.824169 7.275927 4.752905 5.329838 5.936688 4.963111 3.446976 6.416737 5.912802 6.733368 2.172828 3.917512 7.561234 6.675136 7.685500 8.161862 7.770110 1.095918 3.435510 2.179806 7.550069 8.999763 8.750094 10.025478 9.916238 4.809670 5.566281 2.495090 5.012041 8.140569 6.636634 9.127419 8.506824 0.000000 4.836965 6.643307 7.301428 4.758251 5.377755 4.956229 5.916924 3.446550 5.874314 6.372138 6.783297 3.916929 2.172912 6.623297 7.498626 7.762392 7.701562 8.088784 3.435550 1.095931 2.179534 7.650486 9.074227 8.864314 10.116346 10.024831 5.611085 4.885566 5.011802 2.493437 6.592804 8.076367 8.432989 9.045977 4.345649 0.000000 6.556255 6.539780 8.220071 5.498433 6.110187 6.245458 6.236361 3.943919 6.947181 6.941494 7.628716 3.446135 3.446409 7.884931 7.874080 8.580034 8.707258 8.702334 2.182398 2.182024 1.095767 8.344382 9.960454 9.534231 10.974077 10.784986 5.903919 5.917197 4.346226 4.345122 8.157821 8.138779 9.541405 9.533314 2.516162 2.515663 0.000000 5.116124 5.103863 4.054536 4.161292 2.636367 5.057932 5.052121 4.707254 6.271998 6.269510 2.794119 5.173009 5.249172 7.522590 7.518560 2.190001 8.588377 8.586694 6.063328 6.128629 6.501247 1.094855 3.450794 2.168355 3.924889 3.435295 2.386355 2.398339 5.181070 5.313634 7.791614 7.784750 9.572753 9.570088 6.675076 6.780050 7.372827 0.000000 5.361360 5.345816 2.473428 5.086180 4.196906 5.169377 5.161917 6.535866 5.624332 5.621288 2.674402 7.290682 7.332218 6.410335 6.405626 2.165680 7.103299 7.101324 8.622032 8.657432 9.240718 3.435184 1.095031 3.922226 2.188449 3.448233 4.648087 4.648975 7.003597 7.081156 6.725461 6.717927 7.883742 7.880743 9.300363 9.358546 10.302914 4.343063 0.000000 7.276883 7.257547 5.835272 6.591849 5.046433 7.358070 7.348929 7.199219 8.527329 8.523112 4.728436 7.590810 7.674343 9.696279 9.689051 3.447964 10.735693 10.732544 8.396250 8.472069 8.814854 2.175381 3.922800 1.095312 3.444335 2.179361 4.778672 4.790292 7.508808 7.656060 9.903331 9.890948 11.676711 11.671651 8.898881 9.025491 9.593264 2.493698 5.017526 0.000000 7.476361 7.454863 4.895331 7.237393 6.033687 7.461717 7.451518 8.533807 8.090726 8.086121 4.680876 9.191123 9.250404 8.888960 8.881142 3.448269 9.617122 9.613675 10.420564 10.473164 11.016864 3.925391 2.173722 3.444176 1.095311 2.181196 6.245814 6.250739 8.889815 8.998383 9.115357 9.102301 10.364994 10.359514 11.030157 11.118228 12.017014 5.020188 2.527064 4.348818 0.000000 8.240358 8.217130 6.155275 7.814208 6.343641 8.323814 8.312826 8.788373 9.268383 9.263282 5.427692 9.303055 9.379506 10.265592 10.256759 3.931749 11.171254 11.167346 10.318497 10.387742 10.831217 3.439838 3.438352 2.179531 2.182075 1.095786 6.287165 6.296274 9.085356 9.222699 10.460356 10.445330 12.018368 12.012076 10.853690 10.970286 11.709498 4.337346 4.357113 2.509156 2.512692 0.000000 0.2691059 0.1545259 0.1163430 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= 280 280 281 281 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15202 LenP2D= 47754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.88D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 281 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1109.85748658352 -1109.98659189407 -0.129105310552 -1110.12553742564 -0.138945531574 -1109.40320909019 0.722328335454 -1110.19906232490 -0.795853234707 -1110.25791198971 -0.058849664812 -1110.25893888332 -0.001026893613 -1110.25897155263 -0.000032669310 -1110.25899093023 -0.000019377598 -1110.25908472726 -0.000093797029 -1110.25909530438 -0.000010577123 -1110.25909338678 0.000001917603 -1110.25909559908 -0.000002212299 -1110.25909566903 -0.000000069955 -1110.25909566998 -0.000000000943 -1110.25909567029 -0.000000000310 -1110.25909567028 0.000000000008 -1110.25909567022 0.000000000057 -1110.25909567 18 1.106092989616e+03 -6.901249750828e+03 2.527766303132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. -1.42949439e-01 -1.04893415e-01 4.64712863e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009709796 -0.027466298 -0.078490462 -0.016117988 -0.012517131 0.081067358 0.003972679 0.076480873 -0.003571874 -0.007871859 0.011939346 -0.002292517 0.001858433 -0.017310190 0.001346216 0.006352197 0.029250019 0.077314305 0.012244271 0.014872597 -0.080344586 0.000024114 0.003269205 -0.000366035 -0.001331793 -0.012060972 0.007863136 -0.000727644 -0.013381634 -0.005597357 -0.002698494 -0.068868711 0.003629746 -0.003314520 0.002260210 0.011410198 -0.001752963 0.000359731 -0.011846856 0.002354412 0.007633923 -0.011455829 0.001507398 0.009529861 0.009980296 0.006477780 0.006683076 -0.000081859 0.001468725 0.003251249 -0.016076223 0.000140854 0.006148184 0.015258059 0.003125767 -0.003206115 0.008272018 0.003977443 -0.004417098 -0.007286544 0.008454353 -0.006906179 0.001088343 0.006504794 -0.007696323 -0.001904839 -0.003529625 0.010290137 0.002977919 -0.000466565 -0.009407394 -0.003850117 -0.006053312 0.007451257 0.004066203 -0.009667600 -0.006719853 0.000105465 -0.000543109 0.002240720 -0.003783697 0.000642019 0.002991905 0.003040890 0.000022983 0.000614492 -0.000585207 -0.000037040 0.000728667 0.000362363 0.000062945 -0.000719620 -0.002855760 -0.000138172 -0.000196459 0.002967072 0.000770604 0.003115156 -0.001366110 0.000682128 0.003329191 0.000836052 0.001358489 -0.001160597 0.004043711 0.001817159 -0.001802366 -0.003653606 0.004009190 -0.003397417 0.000488888 0.002049856 -0.001866576 -0.001072764 0.001451687 0.000850260 0.000114722 -0.000453636 -0.003989058 -0.001695277 -0.003400954 0.001803849 0.001767595 -0.003515214 -0.002003920 0.000176964 0.081067358 0.018188770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.28008027612 -1110.28011408894 -0.000033812821 -1110.28011349876 0.000000590182 -1110.28011427152 -0.000000772758 -1110.28011430560 -0.000000034088 -1110.28011432389 -0.000000018284 -1110.28011432452 -0.000000000631 -1110.28011432454 -0.000000000021 -1110.28011432462 -0.000000000076 -1110.28011432 9 1.104724398950e+03 -6.856639985850e+03 2.506388184943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V -18.765710 -18.765611 -18.763942 -9.997810 -9.997757 -9.996823 -9.940045 -9.932273 -9.931993 -9.930985 -9.930697 -9.929457 -9.929447 -9.929249 -9.928547 -9.926362 -9.925908 -9.922753 -9.920967 -9.919613 -9.919356 -9.908949 -9.908762 -9.908508 -9.905618 -9.905426 -0.965182 -0.958444 -0.956591 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1.830043 2.045918 1.907997 2.061141 2.069945 2.074322 2.033789 1.796871 1.850285 1.780626 2.135413 2.165860 2.410270 2.272987 1.743715 1.594095 2.250803 1.975219 2.380620 1.986318 2.441175 1.653901 2.386741 2.198914 2.426890 2.154368 1.969681 2.096037 2.355414 2.364156 2.273771 2.259464 3.074532 3.159980 2.510887 2.777525 1.995528 2.032942 2.237589 2.366580 2.604571 2.655421 2.263988 2.573737 2.769658 2.253610 2.341852 2.376729 2.732342 2.451263 2.353396 2.585669 2.404586 2.529546 2.814234 2.873355 2.812956 2.746958 2.973957 2.930419 2.878693 2.914942 2.824265 2.823319 2.922996 2.960185 2.825737 2.841838 2.785202 2.969124 3.073261 2.945799 2.851130 3.012293 2.816398 2.634054 2.579995 2.840699 2.702007 2.645949 2.647974 2.786273 3.077227 2.640365 2.984337 2.993265 2.752764 2.918065 2.801859 2.886267 3.309661 2.782916 2.993483 2.887515 2.930486 3.056293 5.186379 5.298758 5.280260 57.410764 57.409133 57.406500 57.412583 57.410053 57.405815 57.410332 57.405184 57.403920 57.413423 57.400866 57.398117 57.401209 57.397863 57.395802 57.397803 57.392846 57.392744 57.394850 57.404641 57.382746 57.386323 57.383728 105.843063 105.840079 105.840406 1.104724398950D+03 PT8872.400S Fri Mar 2 15:10:31 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 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 C H H H H H H H H H H H H H H H H -0.137524 -0.137860 -0.174415 -0.093886 -0.614820 -0.084179 -0.073090 0.416304 0.298018 0.298118 0.161381 -0.407402 -0.411964 -0.403524 -0.404999 0.308016 -0.216923 -0.216824 -0.250115 -0.249223 -0.241855 -0.343346 -0.375630 -0.249273 -0.229489 -0.227780 0.288121 0.264659 0.284466 0.283598 0.275680 0.275722 0.240563 0.240465 0.231081 0.230866 0.232718 0.234322 0.268684 0.236157 0.237790 0.237395 0.00000 -9.99682 -9.94004 -9.93227 -9.93199 -9.93098 -9.93070 -9.92946 -9.92945 -9.92925 -9.92855 -9.92636 -9.92591 -9.92275 -9.92097 -9.91961 -9.91936 -9.90895 -9.90876 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 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 H 1S 2S 28 H 1S 2S 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 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 H 1S|2S|28 H 1S|2S|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 1.13253 0.85911 0.97638 0.86802 0.98211 1.29446 1.09148 0.34936 0.39511 0.23090 1.13253 0.85911 0.97635 0.86800 0.98283 1.31159 1.07367 0.34816 0.40722 0.22116 1.13253 0.85913 0.97375 0.88473 1.33687 1.06117 0.96729 0.44591 0.20463 0.35539 1.17427 0.81368 0.70932 0.67838 0.86582 0.87474 0.87179 0.07288 -0.00024 0.01536 1.17424 0.81398 0.72110 0.70765 0.83863 0.90675 0.94355 0.07669 0.17873 0.24840 1.17463 0.81355 0.78604 0.41053 0.67899 0.90583 0.87068 0.15979 0.16415 0.10590 1.17463 0.81355 0.78618 0.41056 0.68046 0.90974 0.86489 0.15624 0.17141 0.09281 1.17441 0.81382 0.74931 0.43450 0.83670 0.80570 0.92845 -0.02270 0.07965 -0.20358 1.17435 0.81370 0.75651 0.45979 0.77990 0.90594 0.92643 0.18773 -0.05286 -0.24527 1.17435 0.81370 0.75646 0.46052 0.78003 0.90874 0.92361 0.18634 -0.05047 -0.24395 1.17463 0.81368 0.79227 0.36502 0.94161 0.85966 0.65476 0.01012 0.02806 0.16055 1.17437 0.81398 0.75072 0.56752 0.85758 0.82336 0.93695 0.13157 0.15385 0.19336 1.17437 0.81398 0.75078 0.56847 0.85469 0.82089 0.94193 0.12026 0.15032 0.20962 1.17439 0.81399 0.75489 0.56413 0.74938 0.89952 0.96109 0.20880 0.06232 0.20528 1.17439 0.81399 0.75491 0.56411 0.74938 0.89947 0.96106 0.20884 0.06212 0.20454 1.17436 0.81382 0.75156 0.49150 0.90560 0.91553 0.78674 -0.09818 -0.24430 0.23490 1.17444 0.81412 0.75913 0.53385 0.75086 0.92255 0.91909 0.22851 0.11084 -0.00006 1.17444 0.81412 0.75912 0.53399 0.75069 0.92588 0.91594 0.22741 0.12923 -0.01722 1.17441 0.81411 0.75429 0.53534 0.85127 0.81827 0.93439 0.11392 0.14940 0.09480 1.17441 0.81411 0.75439 0.53432 0.85249 0.81932 0.93201 0.12505 0.15763 0.07365 1.17442 0.81415 0.75525 0.53996 0.86397 0.82679 0.91153 0.18067 0.20315 -0.03030 1.17439 0.81397 0.75392 0.57724 0.94371 0.92155 0.74186 0.09471 0.07179 0.23656 1.17441 0.81400 0.75627 0.55963 0.91454 0.96300 0.72407 0.03251 0.19465 0.21267 1.17440 0.81410 0.75396 0.53351 0.91134 0.94222 0.75381 -0.03431 0.15633 0.24244 1.17441 0.81413 0.75519 0.53327 0.93765 0.91808 0.75054 0.10284 0.00084 0.24304 1.17445 0.81413 0.76010 0.53136 0.93816 0.91981 0.73278 0.11660 -0.00207 0.23498 0.50454 0.21921 0.50413 0.21910 0.51259 0.20697 0.51300 0.20777 0.51152 0.21292 0.51150 0.21305 0.51465 0.24765 0.51465 0.24761 0.51589 0.25638 0.51587 0.25647 0.51581 0.25454 0.51802 0.23157 0.50977 0.21274 0.51530 0.25211 0.51511 0.24996 0.51517 0.25009 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 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 C H H H H H H H H H H H H H H H H -0.179466 -0.180618 -0.221420 -0.076013 -0.609712 -0.070079 -0.060474 0.403747 0.293770 0.290670 0.199639 -0.403272 -0.405313 -0.393783 -0.392808 0.268469 -0.213336 -0.213611 -0.240197 -0.237380 -0.239609 -0.329705 -0.345746 -0.247803 -0.230000 -0.220297 0.276252 0.276768 0.280435 0.279231 0.275554 0.275451 0.237700 0.237742 0.227733 0.227662 0.229653 0.250411 0.277492 0.232596 0.234930 0.234738 0.00000 -3.67753303e-02 -2.38232119e-01 2.38322315e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0935 -0.6055 0.0606 0.6157 -126.0947 -121.3969 -156.9330 10.6242 -0.5369 -2.2630 8.7135 13.4113 -22.1248 10.6242 -0.5369 -2.2630 -113.4978 58.7864 -41.0278 37.8069 -62.2985 -10.3834 40.0094 5.3548 -12.0452 0.0650 -6426.5810 -3927.5451 -1225.5786 -580.2767 -4.1862 -270.7814 85.4698 21.6489 80.5614 -1670.4125 -1458.4579 -862.2005 7.7227 -13.4851 -233.4478 0 -1110.2801143 5.831E-9 1.477E-5 6.4782854,9.9709716,-16.449257,7.8988058,-0.3991787,-1.6824923 C01 [X(C23H16O3)] -0.0367753 -0.2382321 0.0238322 @ 0.000005043 0.000002697 -0.000017378 -0.000002850 -0.000005785 0.000020829 -0.000005733 -0.000009158 0.000010698 0.000041237 -0.000009427 -0.000014301 -0.000031130 0.000018090 -0.000056729 -0.000019385 0.000006083 0.000037220 -0.000024319 0.000042738 -0.000039126 -0.000013810 -0.000001093 0.000006147 0.000011673 -0.000002036 -0.000040478 0.000008894 -0.000003313 0.000044561 -0.000031384 -0.000029084 -0.000003288 0.000024753 -0.000015458 0.000001063 0.000021690 -0.000020764 0.000002039 0.000004215 0.000007975 0.000012413 0.000002138 0.000012280 -0.000021516 0.000009027 0.000016915 -0.000000205 -0.000001010 -0.000017709 -0.000005461 -0.000000928 -0.000013985 -0.000003093 -0.000006498 0.000000287 0.000001230 -0.000006905 -0.000001457 0.000008329 -0.000009776 0.000015989 0.000006257 0.000007599 0.000018716 -0.000001093 -0.000022272 -0.000008415 -0.000004928 -0.000009616 0.000002557 -0.000001161 0.000011885 -0.000001965 -0.000000482 0.000012255 0.000003718 0.000003168 0.000007123 0.000009517 0.000033677 0.000005178 -0.000004601 0.000018823 0.000003045 -0.000006497 -0.000003495 0.000003145 -0.000009132 0.000009336 0.000000863 -0.000008542 0.000000073 -0.000000070 -0.000002005 -0.000007276 0.000001011 -0.000003248 0.000000448 -0.000000210 -0.000001044 -0.000013271 -0.000001091 0.000003754 -0.000001992 0.000000027 -0.000001579 0.000013122 -0.000007316 0.000000823 0.000006992 -0.000000206 0.000004754 0.000004974 0.000002031 0.000000069 -0.000003736 -0.000001552 0.000007470 0.000002161 0.000006897 -0.000000918 -0.000002552 0.000006333 0.000002785 -0.000001997 324.2442999999998 AuxInfo=1/0/N:26,21,24,25,19,20,17,18,22,23,12,13,14,15,5,16,8,9,10,11,6,7,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s4;s6;s7s9;s3s5;s8;s8;s9;s10;s11;s14;s15s17;s12;s13;s19s20;s16;s16;s22;s23;s24s25;s5;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000267432 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C23H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:26,21,24,25,19,20,17,18,22,23,12,13,14,15,5,16,8,9,10,11,6,7,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s4;s6;s7s9;s3s5;s8;s8;s9;s10;s11;s14;s15s17;s12;s13;s19s20;s16;s16;s22;s23;s24s25;s5;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8120.inp" -scrdir="/scratch/" chk=000267432-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 000267432 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 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 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 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 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 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| 0.000229 0.000050 0.096882 0.026689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.736828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.2472718313 292 688 292 89 89 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 42 42 42 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 0 324.2442999999998 AuxInfo=1/0/N:26,21,24,25,19,20,17,18,22,23,12,13,14,15,5,16,8,9,10,11,6,7,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s4;s6;s7s9;s3s5;s8;s8;s9;s10;s11;s14;s15s17;s12;s13;s19s20;s16;s16;s22;s23;s24s25;s5;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811079 0.000000 3.366031 3.365191 0.000000 2.504780 2.505820 2.770587 0.000000 3.055901 3.056067 2.423543 1.546060 0.000000 1.258425 3.639514 2.831527 1.556567 2.584062 0.000000 3.639763 1.258356 2.831677 1.557590 2.584576 2.424285 0.000000 3.235515 3.230246 4.308363 1.556134 2.514511 2.557193 2.553636 0.000000 2.458045 3.585760 3.250545 2.465350 3.711274 1.490252 2.378072 3.409427 0.000000 3.586273 2.457734 3.251519 2.465632 3.711656 2.378429 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8.933861 2.453508 0.000000 6.588993 6.569535 4.866075 5.946664 4.414784 6.626037 6.616832 6.752785 7.713545 7.709417 3.842503 7.239517 7.317137 8.844105 8.837167 2.455994 9.842053 9.839058 8.192140 8.261051 8.669541 1.410684 2.827490 0.000000 6.713480 6.692858 4.241504 6.355633 5.065210 6.690849 6.681066 7.578672 7.443439 7.439105 3.809366 8.218929 8.281124 8.351923 8.344690 2.456113 9.166573 9.163432 9.411991 9.466617 9.988993 2.830082 1.407896 2.451974 0.000000 7.199933 7.178273 5.083134 6.729585 5.274265 7.241425 7.231175 7.740867 8.180980 8.176338 4.331960 8.289542 8.362526 9.198855 9.190977 2.835964 10.111306 10.107866 9.348314 9.413351 9.873816 2.447848 2.445788 1.414722 1.416532 0.000000 4.103645 2.880816 3.149238 2.174088 1.106966 3.528743 2.854902 2.713265 4.516751 4.229301 2.168930 3.030263 3.725597 5.898472 5.448995 2.877858 6.819183 6.631641 4.183115 4.710468 4.907545 2.936285 4.213990 4.278501 5.236801 5.264495 0.000000 2.874621 4.105468 3.143982 2.173579 1.107200 2.850225 3.529176 2.719508 4.225274 4.515039 2.168211 3.686254 3.096103 5.443915 5.897061 2.882665 6.627295 6.816449 4.684094 4.236532 4.920062 2.946141 4.217475 4.288853 5.242519 5.273036 1.780513 0.000000 5.145889 2.352824 4.964106 2.777166 3.388760 4.175477 2.622918 2.181623 4.554439 3.816856 4.565343 1.094907 3.439101 5.856881 4.665992 5.636793 6.431698 5.930192 2.174364 3.915897 3.441234 5.818098 6.830146 7.109343 7.956752 8.080225 2.902800 4.025113 0.000000 2.356186 5.140801 5.002820 2.788206 3.463597 2.601109 4.157400 2.182341 3.755374 4.499694 4.639022 3.439635 1.094604 4.586035 5.787462 5.740653 5.840638 6.346524 3.916148 2.173474 3.440559 5.946283 6.927774 7.247601 8.070246 8.211703 4.096035 3.012533 4.348722 0.000000 2.966239 5.758257 4.723108 4.360781 5.435429 2.909567 4.554070 5.092670 2.177824 3.452445 5.482992 6.244616 5.115273 1.094476 3.969824 6.795130 2.196041 3.467918 7.209764 6.259143 7.222435 7.819590 7.260954 9.071599 8.593021 9.417122 6.396270 5.644439 6.583328 4.534549 0.000000 5.758996 2.966040 4.726638 4.361068 5.436458 4.554458 2.909194 5.086598 3.452571 2.177826 5.481718 5.149531 6.199387 3.969832 1.094480 6.788440 3.467915 2.196108 6.279822 7.164230 7.205667 7.810962 7.252061 9.059816 8.580947 9.403796 5.650520 6.396024 4.611541 6.519760 5.064108 0.000000 5.274148 6.309137 5.979424 5.865377 7.085975 4.776583 5.371738 6.607520 3.416810 3.899664 6.991312 7.416423 6.938422 2.177753 3.451367 8.341171 1.095574 2.178768 8.391149 7.972592 8.647793 9.518247 8.621118 10.766039 9.980063 10.975603 7.876151 7.585362 7.491900 6.632298 2.533696 4.364255 0.000000 6.309934 5.273639 5.980926 5.865518 7.086430 5.372282 4.776135 6.605205 3.899858 3.416746 6.990929 6.989938 7.360776 3.451483 2.177680 8.338611 2.178863 1.095562 8.014599 8.339269 8.640836 9.514865 8.617583 10.761271 9.975102 10.970117 7.590200 7.873651 6.727526 7.402197 4.364294 2.533721 2.493473 0.000000 6.657709 4.824169 7.275927 4.752905 5.329839 5.936688 4.963111 3.446977 6.416737 5.912803 6.733368 2.172828 3.917512 7.561234 6.675136 7.685500 8.161863 7.770111 1.095918 3.435510 2.179806 7.550069 8.999763 8.750094 10.025478 9.916239 4.809671 5.566281 2.495090 5.012041 8.140569 6.636634 9.127419 8.506824 0.000000 4.836965 6.643307 7.301427 4.758250 5.377754 4.956229 5.916924 3.446550 5.874314 6.372138 6.783297 3.916929 2.172911 6.623297 7.498626 7.762392 7.701562 8.088784 3.435549 1.095930 2.179534 7.650486 9.074227 8.864313 10.116346 10.024832 5.611085 4.885567 5.011802 2.493437 6.592804 8.076366 8.432989 9.045977 4.345648 0.000000 6.556254 6.539780 8.220071 5.498433 6.110187 6.245458 6.236361 3.943920 6.947182 6.941494 7.628715 3.446135 3.446409 7.884931 7.874080 8.580034 8.707258 8.702335 2.182397 2.182024 1.095767 8.344382 9.960454 9.534231 10.974077 10.784987 5.903920 5.917197 4.346226 4.345122 8.157821 8.138778 9.541405 9.533313 2.516161 2.515663 0.000000 5.116124 5.103863 4.054536 4.161291 2.636367 5.057932 5.052121 4.707254 6.271998 6.269510 2.794120 5.173009 5.249172 7.522590 7.518559 2.190001 8.588377 8.586695 6.063328 6.128629 6.501248 1.094855 3.450794 2.168354 3.924889 3.435295 2.386355 2.398339 5.181070 5.313634 7.791613 7.784750 9.572752 9.570088 6.675076 6.780050 7.372827 0.000000 5.361360 5.345816 2.473429 5.086179 4.196906 5.169377 5.161918 6.535866 5.624332 5.621288 2.674402 7.290682 7.332218 6.410336 6.405626 2.165680 7.103299 7.101324 8.622032 8.657432 9.240719 3.435184 1.095031 3.922225 2.188449 3.448232 4.648086 4.648975 7.003598 7.081156 6.725461 6.717927 7.883742 7.880744 9.300363 9.358546 10.302914 4.343063 0.000000 7.276884 7.257546 5.835272 6.591849 5.046433 7.358070 7.348930 7.199219 8.527329 8.523112 4.728436 7.590810 7.674342 9.696280 9.689051 3.447964 10.735693 10.732545 8.396250 8.472069 8.814854 2.175381 3.922801 1.095313 3.444335 2.179362 4.778672 4.790291 7.508808 7.656060 9.903331 9.890947 11.676711 11.671651 8.898881 9.025491 9.593263 2.493698 5.017527 0.000000 7.476361 7.454863 4.895331 7.237393 6.033686 7.461717 7.451518 8.533806 8.090725 8.086121 4.680876 9.191123 9.250404 8.888960 8.881142 3.448269 9.617122 9.613675 10.420564 10.473164 11.016864 3.925391 2.173722 3.444176 1.095310 2.181196 6.245814 6.250739 8.889815 8.998383 9.115356 9.102301 10.364994 10.359514 11.030158 11.118228 12.017014 5.020188 2.527064 4.348819 0.000000 8.240359 8.217130 6.155275 7.814208 6.343641 8.323815 8.312827 8.788373 9.268383 9.263283 5.427692 9.303056 9.379506 10.265593 10.256759 3.931750 11.171254 11.167347 10.318498 10.387743 10.831218 3.439839 3.438353 2.179532 2.182075 1.095786 6.287165 6.296274 9.085357 9.222699 10.460356 10.445330 12.018368 12.012077 10.853691 10.970287 11.709498 4.337346 4.357113 2.509157 2.512692 0.000000 C23H16O3 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 0 324.2442999999998 AuxInfo=1/0/N:26,21,24,25,19,20,17,18,22,23,12,13,14,15,5,16,8,9,10,11,6,7,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:42O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s4;s6;s7s9;s3s5;s8;s8;s9;s10;s11;s14;s15s17;s12;s13;s19s20;s16;s16;s22;s23;s24s25;s5;s5;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2691059 0.1545259 0.1163430 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= 17766 NPrTT= 92400 LenC2= 15202 LenP2D= 47754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.88D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 279 279 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1109.88988198701 -1110.00268537815 -0.112803391140 -1110.12466010540 -0.121974727248 -1109.47864636220 0.646013743197 -1110.23278377701 -0.754137414805 -1110.27805247658 -0.045268699567 -1110.27983631402 -0.001783837440 -1110.27994537741 -0.000109063393 -1110.27997227814 -0.000026900731 -1110.28008585241 -0.000113574274 -1110.28009591368 -0.000010061264 -1110.28009377462 0.000002139056 -1110.28009627849 -0.000002503872 -1110.28009635193 -0.000000073435 -1110.28009635352 -0.000000001592 -1110.28009635381 -0.000000000286 -1110.28009635391 -0.000000000108 -1110.28009635395 -0.000000000040 -1110.28009635 18 1.104724683953e+03 -6.856640761447e+03 2.506388709309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 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= 740000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.65D+02 1.32D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.98D+02 3.74D+00. 126 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 6.08D-01 7.24D-02. 126 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.50D-04 1.52D-03. 106 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.07D-07 2.79D-05. 19 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.28D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 4.41D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.775 19.863 282.887 1.184 0.296 199.671 466.071 62.385 542.295 4.153 1.360 488.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8948S Fri Mar 2 15:48:11 2018 -18.76570 -18.76561 -18.76394 -9.99780 -9.99775 -9.99682 -9.94003 -9.93226 -9.93198 -9.93098 -9.93069 -9.92945 -9.92944 -9.92925 -9.92854 -9.92636 -9.92591 -9.92275 -9.92097 -9.91961 -9.91935 -9.90895 -9.90876 -9.90850 -9.90562 -9.90542 -0.96518 -0.95844 -0.95659 -0.81345 -0.79299 -0.78678 -0.75722 -0.72081 -0.70362 -0.70156 -0.69093 -0.67635 -0.67313 -0.63863 -0.59433 -0.58842 -0.56946 -0.55595 -0.55189 -0.53525 -0.51394 -0.50965 -0.49851 -0.47531 -0.46359 -0.45033 -0.43676 -0.42927 -0.42558 -0.41819 -0.41188 -0.40641 -0.40328 -0.40196 -0.39188 -0.39141 -0.38834 -0.38065 -0.37771 -0.37507 -0.35843 -0.35691 -0.34532 -0.34459 -0.34111 -0.33465 -0.32785 -0.32541 -0.32011 -0.31813 -0.31630 -0.31138 -0.30361 -0.30252 -0.24966 -0.24866 -0.24386 -0.24066 -0.23522 -0.22846 -0.21735 -0.21220 -0.20202 -0.11491 -0.10174 -0.09323 -0.05217 -0.04196 -0.04040 -0.01666 -0.01531 -0.01174 0.08219 0.08371 0.09119 0.09528 0.09591 0.10378 0.10507 0.11532 0.11776 0.11945 0.12451 0.12574 0.12979 0.13240 0.13310 0.14102 0.14947 0.15348 0.15569 0.16748 0.17577 0.17715 0.19247 0.19444 0.19775 0.19884 0.20174 0.21269 0.21533 0.21805 0.23045 0.23191 0.24612 0.25133 0.25552 0.26231 0.26758 0.26797 0.27393 0.27951 0.28568 0.28769 0.28850 0.30112 0.30551 0.30740 0.31363 0.31763 0.31951 0.32049 0.32479 0.33168 0.33402 0.33661 0.34455 0.34776 0.35149 0.35270 0.35967 0.36246 0.36701 0.36816 0.36913 0.37473 0.38215 0.38581 0.39065 0.39316 0.39763 0.40108 0.40160 0.40678 0.40890 0.41222 0.41838 0.42154 0.43050 0.43456 0.44780 0.45547 0.45738 0.46409 0.46813 0.47350 0.48354 0.48901 0.49409 0.50681 0.51393 0.52479 0.52989 0.53447 0.54808 0.55787 0.57585 0.57882 0.58452 0.59814 0.59994 0.60376 0.60717 0.60993 0.61344 0.61854 0.62663 0.63768 0.65049 0.65417 0.67457 0.67887 0.70437 0.70713 0.72667 0.73056 0.75070 0.76158 0.77820 0.78832 0.79520 0.82364 0.83045 0.84399 0.86041 0.87947 0.88805 0.89845 0.89983 0.90831 0.92359 0.93396 0.93534 0.95098 0.96144 0.96925 0.97254 0.98415 0.99079 0.99391 1.01219 1.03767 1.04926 1.05879 1.07221 1.10213 1.11997 1.13404 1.14062 1.14958 1.16795 1.18506 1.19039 1.21528 1.22902 1.23652 1.24259 1.27733 1.29754 1.31453 1.33503 1.34920 1.40992 1.43977 1.45234 1.48117 1.53531 1.68765 1.77728 1.78445 22.26588 22.33647 22.38423 22.49217 22.50052 22.54013 22.55825 22.56024 22.56079 22.57783 22.59242 22.61951 22.64747 22.66281 22.68004 22.68345 22.68931 22.68989 22.70925 22.74651 22.76651 22.77905 22.78326 41.53584 41.58229 41.58555 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 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 C H H H H H H H H H H H H H H H H -0.179443 -0.180679 -0.221453 -0.075680 -0.609987 -0.070310 -0.060274 0.403824 0.293935 0.290423 0.199831 -0.403376 -0.405438 -0.393752 -0.392714 0.268375 -0.213374 -0.213606 -0.240201 -0.237413 -0.239542 -0.329664 -0.345778 -0.247768 -0.230023 -0.220358 0.276304 0.276814 0.280433 0.279252 0.275505 0.275401 0.237719 0.237739 0.227740 0.227674 0.229628 0.250462 0.277508 0.232570 0.234930 0.234763 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 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 C -0.179443 -0.180679 -0.221453 -0.075680 -0.056869 -0.070310 -0.060274 0.403824 0.293935 0.290423 0.199831 -0.122943 -0.126185 -0.118247 -0.117313 0.268375 0.024345 0.024133 -0.012461 -0.009739 -0.009915 -0.079202 -0.068270 -0.015198 0.004908 0.014406 0.00000 1.16205536e-01 2.12301841e-01 9.09631167e-03 2.85775232e+02 1.98626420e+01 2.82887148e+02 1.18369215e+00 2.96262554e-01 1.99670988e+02 -11.0176 -5.0840 -0.0005 -0.0005 -0.0002 1.4720 7.8126 26.6154 32.2782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1886 26.5869 32.2266 34.9518 42.3923 76.9556 109.5818 121.1117 141.2569 143.2159 154.6828 177.9647 216.0188 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