Gaussian 09 GINC-KIMIK2031 CBGUSER 000240084 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:26,23,24,25,21,22,8,10,19,20,17,18,7,11,16,15,9,14,13,12,6,5,4,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,26.1/rA:48OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s1s2s9;s3s5;s4s6;s13;s14;s15;s15;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s7;s8;s8;s9;s10;s10;s11;s11;s5;s6;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23223.inp" -scrdir="/scratch/" chk=000240084.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 12 38 12 13 14 9 13 36 11 14 37 8 9 27 28 10 29 30 12 31 11 32 33 34 35 15 16 17 18 19 20 21 39 22 40 24 41 25 42 23 43 23 44 45 26 46 26 47 48 1.3705 0.9961 1.2069 1.2199 1.2197 1.4725 1.4045 1.0161 1.4822 1.3959 1.0124 1.5336 1.5405 1.111 1.1092 1.5328 1.1079 1.1094 1.5334 1.1355 1.5358 1.1148 1.108 1.1126 1.12 1.4942 1.5013 1.4035 1.4012 1.4014 1.4006 1.3969 1.0944 1.3977 1.0906 1.3978 1.0922 1.3977 1.0896 1.3989 1.09 1.3992 1.0894 1.09 1.3987 1.0892 1.3992 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 9 9 13 11 11 14 8 8 8 9 9 27 7 7 7 10 10 29 5 5 5 7 7 12 8 8 8 11 11 32 6 6 6 10 10 34 1 1 2 3 3 5 4 4 6 13 13 17 14 14 19 15 15 21 15 15 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 38 13 36 36 14 37 37 9 27 28 27 28 28 10 29 30 29 30 30 7 12 31 12 31 31 11 32 33 32 33 33 10 34 35 34 35 35 2 9 9 5 15 15 6 16 16 17 18 18 19 20 20 21 39 39 22 40 40 24 41 41 25 42 42 23 43 43 23 44 44 22 45 45 26 46 46 26 47 47 25 48 48 113.1093 120.1147 117.0396 122.8151 121.2055 116.6237 121.474 113.2438 109.7658 108.9746 108.3643 110.3238 105.9083 113.4188 109.4171 108.3565 109.6043 109.8354 105.9305 113.2513 107.3472 108.9986 108.3837 109.6649 109.1017 112.6891 110.1388 110.3322 109.688 108.5799 105.1269 112.3405 108.4485 108.6814 110.8979 109.4868 106.8077 120.7197 109.4127 129.8613 119.9052 124.255 115.8197 121.451 123.6497 114.8319 117.406 122.3232 120.2387 118.3153 121.3504 120.306 119.8101 119.6876 120.4931 119.6447 120.6497 119.6964 119.7291 119.7196 120.5479 119.7188 120.4637 119.8129 119.99 119.7975 120.209 120.1629 119.8356 120.0003 120.1326 119.9554 119.9098 120.0534 119.8606 120.0852 120.0786 119.8608 120.0605 120.1087 119.934 119.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 13 13 13 36 36 36 9 9 36 36 14 14 14 37 37 37 11 11 37 37 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 7 7 31 31 8 8 8 32 32 32 33 33 33 3 3 5 5 4 4 6 6 13 13 18 18 13 13 17 17 14 14 20 20 14 14 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 46 46 20 20 47 47 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 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 24 24 24 24 25 25 25 25 12 12 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 2 9 7 12 31 7 12 31 3 15 3 15 10 34 35 10 34 35 4 16 4 16 10 29 30 10 29 30 10 29 30 5 12 31 5 12 31 5 12 31 11 32 33 11 32 33 11 32 33 1 2 1 2 1 2 6 34 35 6 34 35 6 34 35 17 18 17 18 19 20 19 20 21 39 21 39 22 40 22 40 24 41 24 41 25 42 25 42 23 43 23 43 23 44 23 44 26 46 26 46 26 47 26 47 22 45 22 45 21 45 21 45 25 48 25 48 24 48 24 48 1.1219 -179.7035 117.2328 -123.1748 -5.1314 -60.8112 58.7812 176.8247 -1.6098 179.9559 176.3171 -2.1172 -111.1464 125.9221 10.1639 59.4232 -63.5083 -179.2665 -7.8233 175.0588 -177.9341 4.948 -57.3877 65.3209 -179.6179 63.8572 -173.4342 -58.373 179.4232 -57.8682 57.193 -56.32 -175.3169 65.6727 -178.351 62.652 -56.3584 66.1221 -52.8749 -171.8852 -166.6709 70.4919 -45.1222 70.7241 -52.1132 -167.7273 -45.2658 -168.1031 76.2828 145.9737 -34.9507 -91.3679 87.7078 27.9972 -152.9272 -65.1238 56.4189 174.0282 57.9653 179.508 -62.8827 172.3385 -66.1188 51.4905 -35.8031 142.1362 142.5548 -39.5059 -47.1539 130.9143 129.8924 -52.0394 179.7109 0.8074 1.7265 -177.177 -179.2851 -0.3903 -1.4026 177.4922 178.9531 -0.3841 0.864 -178.4732 -178.5953 0.6249 -0.5651 178.655 -0.8863 179.7924 178.0082 -1.3131 0.243 179.8584 -178.6624 0.953 -0.5124 179.8392 178.8193 -0.8291 -0.0854 179.8288 -179.3106 0.6036 -0.2682 -179.7158 179.0503 -0.3972 0.5923 -179.9599 -179.0224 0.4254 -0.1344 -179.8963 179.5132 -0.2487 0.435 -179.8031 -179.479 0.2829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 16987 LenP2D= 52051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.79D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00273 0.00309 0.00351 0.00408 0.00574 0.00684 0.00877 0.00945 0.01225 0.01555 0.01677 0.01709 0.01975 0.02058 0.02065 0.02076 0.02084 0.02097 0.02098 0.02102 0.02105 0.02106 0.02109 0.02109 0.02111 0.02112 0.02119 0.02133 0.02198 0.02455 0.03045 0.03481 0.03612 0.03972 0.04158 0.04276 0.04670 0.04770 0.04841 0.04855 0.05350 0.05592 0.05751 0.06888 0.07714 0.08375 0.08428 0.08491 0.09408 0.12304 0.12431 0.12691 0.14151 0.15265 0.15684 0.15889 0.15960 0.15986 0.15996 0.16000 0.16001 0.16004 0.16035 0.16077 0.16100 0.16517 0.18342 0.19102 0.21347 0.21872 0.21998 0.22004 0.22015 0.22476 0.23159 0.23274 0.23552 0.24006 0.24788 0.24852 0.25053 0.25149 0.25842 0.26081 0.27215 0.28817 0.28870 0.29154 0.29812 0.30399 0.31365 0.31534 0.32127 0.32326 0.32559 0.32659 0.32680 0.32806 0.32951 0.33535 0.33823 0.34266 0.34471 0.34627 0.34682 0.34790 0.34815 0.34850 0.34885 0.34900 0.34917 0.34992 0.35412 0.41353 0.41634 0.41682 0.41918 0.43396 0.44272 0.45006 0.45231 0.45420 0.45568 0.45717 0.45825 0.45907 0.45974 0.46163 0.47164 0.47607 0.48442 0.50703 0.54617 0.80821 0.94721 0.99918 1.39511 RFO step: Lambda=-6.71078030D-07. 1 2 3 0.00231339 0.00000222 0.00000000 0.00000051 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.62663 1.88150 2.36767 2.41689 2.41631 2.77466 2.60568 1.93524 2.78740 2.60546 1.94378 2.92105 2.95848 2.09207 2.09292 2.92416 2.08812 2.09398 2.88457 2.08821 2.91070 2.09362 2.09300 2.09329 2.09407 2.84171 2.85786 2.68028 2.68514 2.68155 2.68345 2.66477 2.06769 2.66738 2.07337 2.66452 2.06942 2.67184 2.07003 2.67384 2.06963 2.67313 2.06975 2.07027 2.67501 2.07086 2.67254 2.07185 2.07136 1.92033 2.15548 2.02329 2.09602 2.08509 2.06125 2.13677 1.97555 1.91590 1.92320 1.88418 1.88577 1.87617 1.97794 1.91550 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0.00006 -0.00005 0.00007 0.00013 0.00001 0.00009 -0.00003 2.62670 1.88148 2.36763 2.41691 2.41627 2.77455 2.60568 1.93516 2.78742 2.60558 1.94371 2.92105 2.95851 2.09205 2.09295 2.92423 2.08808 2.09392 2.88451 2.08816 2.91064 2.09360 2.09297 2.09328 2.09404 2.84167 2.85778 2.68029 2.68515 2.68150 2.68347 2.66476 2.06770 2.66739 2.07337 2.66453 2.06941 2.67186 2.07002 2.67387 2.06964 2.67313 2.06975 2.07027 2.67502 2.07086 2.67254 2.07187 2.07136 1.92028 2.15532 2.02344 2.09625 2.08502 2.06163 2.13646 1.97533 1.91600 1.92319 1.88420 1.88586 1.87618 1.97778 1.91542 1.89128 1.91987 1.89978 1.85540 1.98237 1.86975 1.88884 1.91650 1.89889 1.90621 1.98190 1.92587 1.90485 1.89411 1.89294 1.85998 1.94279 1.90322 1.90368 1.93691 1.92600 1.84858 2.14697 1.94738 2.18841 2.12336 2.13210 2.02767 2.11302 2.11077 2.05940 2.06270 2.13580 2.08443 2.03926 2.16404 2.07952 2.09891 2.07897 2.10531 2.09735 2.10930 2.07564 2.10579 2.05329 2.12404 2.09640 2.11328 2.07346 2.09719 2.08828 2.09771 2.09673 2.09051 2.09590 2.09159 2.09685 2.09472 2.09523 2.09267 2.09526 2.10159 2.08619 2.09536 2.08779 2.09835 2.09701 -0.00191 3.10993 1.69381 -2.47007 -0.41667 -1.58517 0.53414 2.58754 -0.14984 3.00236 3.13460 0.00362 3.04504 0.90235 -1.10887 -0.08339 -2.22608 2.04588 -0.05743 3.08052 3.07042 -0.07482 -1.24726 0.90643 2.92556 0.85913 3.01282 -1.25123 2.92225 -1.20725 0.81188 -1.19232 2.99788 0.91250 2.96653 0.87355 -1.21183 0.94231 -1.15067 3.04714 2.97023 0.83932 -1.19894 0.81899 -1.31192 2.93300 -1.20739 2.94488 0.90662 2.90904 -0.26315 -1.21385 1.89714 0.86704 -2.30515 -1.24167 0.88154 2.92523 0.90678 3.02999 -1.20951 2.92085 -1.23913 0.80456 -0.44854 2.66836 2.68238 -0.48390 -0.21340 2.89886 2.93183 -0.23910 3.13719 -0.00652 0.01954 -3.12417 -3.12980 -0.03407 -0.01319 3.08254 3.12471 -0.00515 0.01097 -3.11890 -3.11780 0.01320 -0.00618 3.12482 -0.01053 3.13072 3.13321 -0.00872 -0.00217 3.12931 -3.09878 0.03270 -0.00787 3.13985 3.12152 -0.01395 -0.00167 3.13029 -3.13292 -0.00096 -0.00497 -3.13805 3.13697 0.00389 0.01130 -3.13879 -3.12015 0.01295 -0.00011 -3.13236 3.13535 0.00310 0.00486 3.13712 -3.12705 0.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000047 0.008667 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.066155e-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 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 12 38 12 13 14 9 13 36 11 14 37 8 9 27 28 10 29 30 12 31 11 32 33 34 35 15 16 17 18 19 20 21 39 22 40 24 41 25 42 23 43 23 44 45 26 46 26 47 48 1.39 0.9956 1.2529 1.279 1.2787 1.4683 1.3789 1.0241 1.475 1.3788 1.0286 1.5458 1.5656 1.1071 1.1075 1.5474 1.105 1.1081 1.5264 1.105 1.5403 1.1079 1.1076 1.1077 1.1081 1.5038 1.5123 1.4183 1.4209 1.419 1.42 1.4101 1.0942 1.4115 1.0972 1.41 1.0951 1.4139 1.0954 1.4149 1.0952 1.4146 1.0953 1.0955 1.4156 1.0959 1.4142 1.0964 1.0961 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 9 9 13 11 11 14 8 8 8 9 9 27 7 7 7 10 10 29 5 5 5 7 7 12 8 8 8 11 11 32 6 6 6 10 10 34 1 1 2 3 3 5 4 4 6 13 13 17 14 14 19 15 15 21 15 15 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 38 13 36 36 14 37 37 9 27 28 27 28 28 10 29 30 29 30 30 7 12 31 12 31 31 11 32 33 32 33 33 10 34 35 34 35 35 2 9 9 5 15 15 6 16 16 17 18 18 19 20 20 21 39 39 22 40 40 24 41 41 25 42 42 23 43 43 23 44 44 22 45 45 26 46 46 26 47 47 25 48 48 110.027 123.5 115.9262 120.0933 119.467 118.1007 122.4277 113.1904 109.7727 110.1911 107.9553 108.0468 107.4963 113.3277 109.7502 108.361 109.9971 108.8499 106.2952 113.5859 107.1304 108.2233 109.8163 108.791 109.2083 113.555 110.3409 109.1466 108.5203 108.4612 106.5655 111.3077 109.0438 109.0862 110.9682 110.3648 105.9067 123.0098 111.5832 125.3856 121.6604 122.1541 116.1827 121.0691 120.9388 117.9918 118.1858 122.3725 119.4264 116.8365 123.997 119.1464 120.2606 119.1191 120.6202 120.1703 120.8575 118.9214 120.6537 117.6402 121.7026 120.1145 121.0871 118.7957 120.1601 119.6502 120.1897 120.1354 119.7767 120.0854 119.8374 120.1409 120.0199 120.0487 119.9001 120.0503 120.4144 119.5258 120.0575 119.6196 120.2269 120.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 13 13 13 36 36 36 9 9 36 36 14 14 14 37 37 37 11 11 37 37 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 7 7 31 31 8 8 8 32 32 32 33 33 33 3 3 5 5 4 4 6 6 13 13 18 18 13 13 17 17 14 14 20 20 14 14 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 46 46 20 20 47 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 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 24 24 24 24 25 25 25 12 12 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 2 9 7 12 31 7 12 31 3 15 3 15 10 34 35 10 34 35 4 16 4 16 10 29 30 10 29 30 10 29 30 5 12 31 5 12 31 5 12 31 11 32 33 11 32 33 11 32 33 1 2 1 2 1 2 6 34 35 6 34 35 6 34 35 17 18 17 18 19 20 19 20 21 39 21 39 22 40 22 40 24 41 24 41 25 42 25 42 23 43 23 43 23 44 23 44 26 46 26 46 26 47 26 47 22 45 22 45 21 45 21 45 25 48 25 48 24 48 24 -0.1559 178.2417 97.0902 -141.4669 -23.8257 -90.8762 30.5666 148.2078 -8.6108 171.98 179.6723 0.263 174.3446 51.5942 -63.6352 -4.8915 -127.642 117.1286 -3.256 176.5633 175.9457 -4.235 -71.4829 51.9202 167.5961 49.2068 172.6098 -71.7142 167.41 -69.1869 46.489 -68.3026 171.7668 52.2941 169.9824 50.0518 -69.4209 54.0077 -65.9229 174.6044 170.1346 48.0496 -68.7319 46.8672 -75.2178 168.0007 -69.2207 168.6943 51.9128 166.6226 -15.0256 -69.5897 108.7621 49.6274 -132.0208 -71.1085 50.529 167.6152 51.9813 173.6187 -69.2951 167.3745 -70.988 46.0982 -25.7625 152.8067 153.6435 -27.7873 -12.125 166.2293 168.0555 -13.5902 179.7354 -0.4005 1.1228 -179.0131 -179.3119 -1.9334 -0.7598 176.6187 179.0493 -0.2847 0.6115 -178.7225 -178.6602 0.7309 -0.3416 179.0495 -0.6059 179.3753 179.532 -0.4868 -0.1202 179.3007 -177.5492 1.8717 -0.4415 179.9098 178.865 -0.7836 -0.0962 179.3493 -179.5012 -0.0556 -0.2818 -179.7947 179.7372 0.2242 0.644 -179.8424 -178.7751 0.7384 -0.0031 -179.4747 179.645 0.1734 0.2707 179.7428 -179.1719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,23,24,25,21,22,8,10,19,20,17,18,7,11,16,15,9,14,13,12,6,5,4,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,26.1/rA:48OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s1s2s9;s3s5;s4s6;s13;s14;s15;s15;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s7;s8;s8;s9;s10;s10;s11;s11;s5;s6;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241535 0.000000 4.425876 4.673429 0.000000 8.349007 8.866803 4.987366 0.000000 3.542947 2.870472 2.273615 6.270949 0.000000 7.191173 7.393616 4.514092 2.283210 4.947752 0.000000 3.165813 3.269013 3.842686 6.282541 2.516391 4.556969 0.000000 4.539249 4.659371 3.803131 4.977831 3.022895 3.080074 1.533557 0.000000 2.372027 2.485986 2.760188 6.434775 1.472491 5.075137 1.540478 2.567000 0.000000 4.850380 5.490069 3.368278 3.861515 3.577587 2.507256 2.563137 1.532772 3.066293 0.000000 6.376041 6.961211 4.416821 2.813858 4.863661 1.482248 3.917531 2.554234 4.559584 1.535798 0.000000 1.370465 1.206855 3.887800 7.948357 2.422000 6.591103 2.492877 3.886314 1.533423 4.499760 6.014790 0.000000 4.416532 4.067379 1.219933 5.566665 1.404496 4.693881 3.579237 3.656423 2.493214 3.712607 4.796678 3.536162 0.000000 8.078665 8.317637 4.754933 1.219737 5.666497 1.395899 5.714235 4.324321 5.970422 3.528024 2.507907 7.503294 5.077125 0.000000 5.719017 4.947899 2.402675 6.008248 2.456261 5.239369 4.788463 4.712522 3.829453 4.880286 5.712594 4.704648 1.494183 5.400678 0.000000 8.980908 8.893774 5.370541 2.402316 6.125375 2.441863 6.543573 5.183532 6.729641 4.704179 3.835892 8.230554 5.455393 1.501320 5.368030 0.000000 6.886599 6.300945 2.919328 5.326580 3.636643 4.949053 5.693917 5.274445 4.896272 5.187285 5.679534 5.954644 2.476465 4.762792 1.403486 4.492674 0.000000 6.050962 4.814743 3.590159 7.357011 2.973560 6.429707 5.404250 5.572637 4.412573 6.006393 6.919525 4.915645 2.536708 6.671177 1.401204 6.501590 2.431848 0.000000 10.352249 10.294094 6.680120 2.987576 7.522544 3.564600 7.890053 6.483552 8.120348 5.947650 4.886779 9.626694 6.812010 2.492712 6.634117 1.401359 5.626490 7.727818 0.000000 8.656738 8.251173 5.001015 3.535020 5.466998 3.017020 6.271054 5.069494 6.326402 4.911803 4.420786 7.744418 4.804836 2.530507 4.421674 1.400561 3.539258 5.395217 2.430267 0.000000 8.125493 7.316075 4.290351 6.208814 4.809438 5.932214 6.927306 6.483999 6.163495 6.487966 6.849550 7.122844 3.768809 5.599625 2.422849 4.979728 1.396860 2.803792 5.897419 3.853294 0.000000 7.432327 6.087442 4.769403 8.015378 4.331872 7.212998 6.694059 6.730760 5.788539 7.159654 7.907491 6.283010 3.807644 7.289750 2.419605 6.844732 2.799511 1.397739 7.924322 5.604395 2.424837 0.000000 8.362168 7.224663 5.051066 7.513950 5.088177 6.994760 7.359436 7.124430 6.537827 7.365208 7.875399 7.261978 4.287038 6.823092 2.793868 6.172532 2.421059 2.424218 7.093209 4.925604 1.398879 1.399214 0.000000 11.311173 11.034166 7.523992 4.338859 8.245470 4.747212 8.837953 7.479806 9.015932 7.111747 6.150655 10.478208 7.508352 3.782298 7.067303 2.420863 5.957833 7.999533 1.397840 2.801360 5.902128 7.955276 6.978149 0.000000 9.786882 9.162956 6.084032 4.730216 6.430026 4.353164 7.433280 6.298262 7.445199 6.273761 5.789052 8.784790 5.752763 3.806865 5.051902 2.419941 4.047413 5.782165 2.800651 1.397718 3.862473 5.652501 4.761762 2.424370 0.000000 11.057080 10.524331 7.267488 5.054066 7.770198 5.064641 8.637729 7.400016 8.720043 7.250229 6.529788 10.102108 7.052116 4.294063 6.380968 2.793290 5.279357 7.132233 2.422544 2.423134 4.992136 6.920003 5.907269 1.398721 1.399169 0.000000 2.924929 3.617388 4.498233 6.709972 3.450166 5.101068 1.110980 2.176788 2.164660 2.849242 4.173010 2.730557 4.446491 6.282334 5.762182 7.273109 6.652769 6.403919 8.577885 7.155376 7.932612 7.727618 8.404356 9.616586 8.376749 9.527437 0.000000 3.568109 3.055897 4.622691 7.084697 2.838709 5.168311 1.109250 2.165283 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6.133900 7.010427 3.791276 2.771498 5.020856 1.475029 3.957021 2.582996 4.546843 1.540278 0.000000 1.389952 1.252916 4.200691 8.402316 2.409611 6.161775 2.530078 3.919863 1.526448 4.525843 5.943477 0.000000 4.749443 3.991770 1.278965 6.218131 1.378865 4.064823 3.455897 3.518978 2.508386 4.117192 4.731738 3.640164 0.000000 7.967085 8.387344 3.987079 1.278654 5.905607 1.378751 5.765050 4.378441 5.992734 3.780036 2.465259 7.497206 5.057727 0.000000 5.957131 4.720765 2.438072 7.007150 2.447936 5.079832 4.765261 4.820742 3.838068 5.528500 5.963168 4.717862 1.503770 5.812521 0.000000 8.687132 8.823318 4.075830 2.431129 6.201915 2.478974 6.635389 5.388872 6.584722 4.958992 3.843907 8.066767 5.094638 1.512313 5.501274 0.000000 7.222038 6.120392 2.905942 6.558814 3.688677 4.969580 5.726767 5.434469 4.990193 6.022930 6.102479 6.035648 2.507561 5.373118 1.418343 4.753063 0.000000 6.132925 4.442802 3.687632 8.414197 2.932198 6.451046 5.407492 5.788869 4.351584 6.626251 7.235877 4.810723 2.562896 7.228231 1.420917 6.906188 2.451735 0.000000 10.079349 10.153435 5.421935 2.826393 7.487541 3.733885 7.908944 6.593733 7.938835 6.210725 4.959427 9.431871 6.354457 2.497658 6.576584 1.419014 5.627668 7.944141 0.000000 8.263905 8.215486 3.385372 3.725648 5.619802 2.967258 6.549098 5.551887 6.168684 5.205238 4.431851 7.560749 4.363395 2.589425 4.599518 1.420023 3.817820 5.953019 2.448036 0.000000 8.409474 7.065418 4.301223 7.640032 4.866516 6.259816 7.008532 6.766734 6.251198 7.418146 7.444596 7.161557 3.811873 6.497246 2.452750 5.677596 1.410137 2.827233 6.311715 4.715849 0.000000 7.497373 5.678272 4.863119 9.281285 4.324317 7.490049 6.753706 7.057367 5.756838 7.917208 8.399449 6.167563 3.849496 8.098020 2.455066 7.570309 2.827231 1.411517 8.440446 6.562230 2.448404 0.000000 8.532919 6.881659 5.112713 8.942477 5.124779 7.411327 7.454642 7.480995 6.575958 8.263438 8.492667 7.221118 4.338874 7.784781 2.835808 7.044272 2.448557 2.449122 7.722873 6.042476 1.414935 1.414559 0.000000 10.968356 10.852384 6.080604 4.232072 8.163411 4.927434 8.925424 7.709707 8.786100 7.404741 6.251711 10.233742 6.914729 3.810702 6.863573 2.458035 5.723258 8.139548 1.410003 2.829675 6.125011 8.423878 7.525405 0.000000 9.331381 9.069634 4.365990 4.878092 6.497428 4.376293 7.750432 6.843872 7.230593 6.586875 5.843721 8.544340 5.149078 3.871000 5.005202 2.455645 3.960705 6.215509 2.820584 1.413876 4.465753 6.544762 5.791219 2.445971 0.000000 10.635334 10.363452 5.642153 5.086796 7.730032 5.190132 8.859591 7.822521 8.477935 7.570422 6.628174 9.838943 6.395652 4.352390 6.165677 2.842323 4.976196 7.349274 2.447606 2.454326 5.248873 7.532582 6.599491 1.415554 1.414249 0.000000 2.613425 3.714478 4.470107 6.926665 3.454372 5.021817 1.107076 2.184668 2.178346 2.754315 4.250591 2.665805 4.412839 6.352145 5.774712 7.351547 6.767136 6.365178 8.637872 7.324202 8.066651 7.735905 8.494066 9.719428 8.577207 9.696743 0.000000 3.484810 3.372905 4.251104 7.090031 2.735864 5.207472 1.107527 2.190375 2.179884 3.526743 4.766502 2.797040 3.798866 6.429072 4.874048 7.241719 5.866135 5.334237 8.443214 7.167338 7.031742 6.599354 7.351935 9.420865 8.301565 9.361536 1.785912 0.000000 4.949111 5.003979 2.630009 4.640673 2.805874 2.771892 2.182820 1.104987 2.781347 2.187436 2.742767 4.234060 2.828216 3.892135 3.970906 4.684565 4.435718 5.044237 5.863389 4.773895 5.744207 6.228853 6.526019 6.888019 5.991957 6.947383 3.094630 2.586570 0.000000 5.068542 5.560515 4.285333 5.077873 4.065194 3.679448 2.167092 1.108084 3.527001 2.174916 2.897907 4.693979 4.465929 4.732395 5.646147 5.863318 6.173100 6.578854 6.929608 6.235443 7.440561 7.784046 8.163362 8.114443 7.534348 8.384580 2.579463 2.422034 1.770863 0.000000 2.603542 3.224971 2.518605 6.465755 2.095651 4.186197 2.187830 2.774344 1.105035 2.853161 4.097977 2.158948 2.616459 5.524831 4.062266 6.116670 5.083278 4.753078 7.517252 5.661695 6.410151 6.152667 6.866693 8.372221 6.758981 8.045555 2.559149 3.086302 2.994036 3.826411 0.000000 4.146607 5.236015 2.914091 4.719736 3.684952 2.666416 2.756356 2.194016 2.851286 1.107896 2.164250 4.082690 3.705246 4.011945 5.169634 4.979275 5.749568 6.231747 6.331257 4.956282 7.159453 7.552675 7.956627 7.414388 6.283451 7.398356 2.916370 3.822551 2.635291 3.092200 2.133768 0.000000 4.619259 5.988533 4.459744 4.887044 4.801048 3.420523 2.897650 2.178388 3.765154 1.107566 2.163234 4.806681 5.086507 4.604642 6.531511 5.893957 7.100835 7.550707 7.090284 6.224995 8.495813 8.876912 9.296644 8.338991 7.619543 8.574351 2.637135 3.813082 3.088002 2.446969 3.410187 1.775904 0.000000 6.768943 7.553405 4.533461 2.626842 5.560895 2.114008 4.280967 2.782970 5.145747 2.195595 1.107723 6.536787 5.336061 2.701746 6.472794 4.155644 6.535479 7.734640 5.057192 4.975287 7.816869 8.845338 8.883079 6.412418 6.350081 6.969523 4.583969 4.903218 2.929355 2.668549 4.888122 3.093693 2.588012 0.000000 6.594010 7.729961 4.539846 2.824984 5.891583 2.114857 4.766522 3.527508 5.287601 2.188232 1.108133 6.592974 5.586486 2.783781 6.844656 4.174510 6.960161 8.124190 5.206472 4.821943 8.299746 9.297599 9.377838 6.513302 6.210969 6.945116 4.870231 5.659274 3.811190 3.814112 4.679339 2.568966 2.419167 1.768575 0.000000 3.876359 2.332608 3.235991 7.844897 1.024086 5.688652 3.067786 3.904902 2.125900 4.932766 5.957003 2.501758 2.089516 6.808318 2.597546 7.042073 3.938551 2.583483 8.272847 6.425266 4.905990 3.907165 4.896313 8.878660 7.193233 8.397257 3.940908 2.917454 3.546310 4.658820 2.950955 4.656504 5.640365 6.412595 6.861260 0.000000 6.021564 6.337604 1.970606 3.249535 3.897899 1.028606 4.072370 3.000306 3.984275 2.575730 2.159406 5.469262 3.106183 2.116590 4.135218 2.682320 4.120868 5.498079 4.064905 2.653649 5.461144 6.562392 6.550200 5.060650 4.017644 5.045999 4.749098 4.821585 2.463635 3.772208 3.487409 2.436936 3.637477 2.909823 2.859653 4.856321 0.000000 0.995647 2.416241 5.920479 9.763942 4.364892 7.585312 3.884580 5.300214 3.286239 5.612713 7.121790 1.967523 5.525085 8.958137 6.615996 9.652338 7.939902 6.609729 11.046646 9.182533 9.055250 7.917438 9.049188 11.907341 10.205650 11.528818 3.436963 4.179457 5.875804 5.941981 3.544039 5.132901 5.541453 7.739211 7.563816 4.416451 6.996149 0.000000 7.396510 6.606394 2.603932 5.531234 3.981437 4.095955 5.659938 5.090098 5.088878 5.499801 5.344430 6.321586 2.686630 4.350016 2.172400 3.664897 1.094175 3.439142 4.545760 2.795234 2.181164 3.921327 3.443925 4.721733 3.075912 4.086389 6.672995 5.924078 4.064556 5.800276 5.035286 5.286362 6.603878 5.762040 6.158650 4.453492 3.334041 8.202581 0.000000 5.407474 3.530510 4.012424 8.961393 2.684726 6.865719 5.117334 5.783518 3.952940 6.651530 7.472670 4.085282 2.808304 7.793033 2.195916 7.627802 3.452735 1.097179 8.755428 6.702721 3.923570 2.166588 3.435276 9.046013 7.082379 8.281618 5.972528 5.002562 5.213456 6.588473 4.456503 6.209370 7.472198 8.006621 8.338980 2.095520 5.907093 5.768522 4.353926 0.000000 10.532238 10.724433 6.119618 2.441184 8.088559 3.994459 8.208881 6.789959 8.430586 6.370344 4.983277 9.947785 7.058316 2.637202 7.380689 2.157458 6.490447 8.762062 1.095088 3.426709 7.204661 9.301993 8.609708 2.193213 3.915153 3.451293 8.877148 8.724142 6.148275 6.968524 8.035344 6.646418 7.145009 4.881182 5.152914 8.883945 4.551130 11.516015 5.409174 9.541220 0.000000 7.253934 7.242383 2.437139 4.099643 4.734360 2.694454 5.760709 4.927993 5.229205 4.568944 4.077755 6.572108 3.501192 2.848820 3.926969 2.196075 3.439363 5.272423 3.450489 1.095414 4.535800 6.042160 5.740000 3.924820 2.165879 3.436969 6.511463 6.438787 4.213168 5.748276 4.663025 4.153912 5.602898 4.794141 4.509947 5.581615 2.064460 8.156822 2.552700 5.911159 4.340390 0.000000 9.370421 8.117252 4.966507 7.601786 5.813765 6.518263 7.814972 7.402168 7.151463 7.973521 7.800258 8.152242 4.678590 6.524502 3.442368 5.522401 2.171630 3.922428 5.922128 4.624634 1.095201 3.442533 2.181747 5.535409 4.119734 4.644065 8.878674 7.863479 6.338347 8.017699 7.246809 7.766272 9.071182 8.113550 8.615746 5.923384 5.824035 10.054931 2.509283 5.018718 6.820195 4.694420 0.000000 7.877076 5.874980 5.814571 10.352235 4.997625 8.518421 7.410648 7.874544 6.374084 8.787585 9.368443 6.553487 4.733947 9.170567 3.445983 8.662622 3.922388 2.174286 9.532330 7.638710 3.441873 1.095264 2.180342 9.488967 7.588456 8.565930 8.343911 7.173890 7.110324 8.584048 6.839162 8.402846 9.700864 9.815960 10.269219 4.414569 7.579777 8.173747 5.016428 2.486269 10.394502 7.092824 4.349486 0.000000 9.567408 7.832405 6.184738 9.808151 6.196704 8.395620 8.518729 8.538689 7.652648 9.336032 9.516166 8.245907 5.434344 8.675906 3.931346 7.836502 3.441229 3.441187 8.383651 6.837901 2.181505 2.179866 1.095539 8.038862 6.413406 7.071603 9.562438 8.369725 7.566508 9.185190 7.956128 9.041500 10.374966 9.874732 10.398437 5.910322 7.561933 10.045825 4.350588 4.336273 9.275126 6.635643 2.515777 2.511731 0.000000 12.030896 11.898117 7.152722 4.872635 9.194311 5.878394 9.909550 8.649334 9.831464 8.357504 7.133417 11.289668 7.954558 4.672257 7.841715 3.448637 6.643131 9.084631 2.174738 3.925517 6.912355 9.280351 8.293635 1.095851 3.440456 2.181348 10.703418 10.369768 7.828835 8.976196 9.440443 8.427831 9.259011 7.192208 7.355922 9.884171 6.090354 12.974467 5.677028 10.023267 2.531852 5.020651 6.210838 10.328665 8.712855 0.000000 9.256253 8.858083 4.396979 5.848265 6.414898 5.043938 7.962240 7.241319 7.238140 7.036200 6.489347 8.431215 5.043682 4.759541 4.724971 3.445802 3.719203 5.786606 3.916893 2.174617 4.074011 6.015643 5.272398 3.441176 1.096378 2.180686 8.799615 8.503864 6.388037 8.029316 6.762692 6.594126 8.081847 7.093863 6.874096 7.042054 4.501571 10.072404 3.074045 6.649673 5.011326 2.481842 3.785881 7.004190 5.850595 4.349098 0.000000 11.486395 11.096090 6.482416 6.155713 8.502520 6.266699 9.803694 8.827270 9.337784 8.616522 7.713088 10.647144 7.141127 5.448260 6.733411 3.938430 5.471385 7.796544 3.441720 3.447020 5.485207 7.801628 6.749882 2.183463 2.181478 1.096117 10.666262 10.273830 7.921528 9.407008 8.920573 8.401759 9.632601 8.060427 8.026241 9.105986 6.068135 12.351129 4.721358 8.771129 4.362762 4.337969 4.740145 8.779601 7.068473 2.516128 2.513960 0.000000 0.2312710 0.1388916 0.0916419 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 16875 LenP2D= 51467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.53D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.69713575574 -1183.56103798704 0.136097768703 -1184.03735930523 -0.476321318186 -1184.07286350770 -0.035504202471 -1184.23171774417 -0.158854236472 -1184.23873029208 -0.007012547908 -1184.24009760590 -0.001367313822 -1184.24034345961 -0.000245853707 -1184.24037420080 -0.000030741197 -1184.24033398180 0.000040219000 -1184.24034308206 -0.000009100258 -1184.24033878145 0.000004300613 -1184.24034404349 -0.000005262039 -1184.24034424672 -0.000000203238 -1184.24034425215 -0.000000005427 -1184.24034425228 -0.000000000130 -1184.24034425234 -0.000000000062 -1184.24034425238 -0.000000000038 -1184.24034425 18 1.179543887458e+03 -7.299388400838e+03 2.667355863672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. -4.25412173e-01 -5.91756307e-01 -2.12797200e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012631577 0.018634750 0.021198270 -0.011980194 -0.049082305 -0.049057119 0.010387095 0.030842678 0.063772883 0.008698933 0.024962562 0.065105589 0.002133787 0.006886312 0.006121607 -0.009373074 0.004072958 0.010381222 -0.002574779 0.007251180 -0.008652845 0.001812702 0.001146802 -0.003871426 -0.004100102 -0.007181179 0.010206624 -0.000419764 -0.003591244 0.008353693 0.005495929 0.006350883 0.006789152 0.017665451 0.036719079 0.038579370 -0.014766735 -0.023798488 -0.059572857 -0.009830368 -0.016550873 -0.059613922 -0.004226702 0.008977069 0.003526407 -0.007667180 0.008246885 0.003366062 0.004615695 0.006247386 0.007249050 -0.007483943 -0.000201748 -0.006112024 0.005438282 0.006257338 0.005755043 -0.007034133 -0.001270792 -0.003912378 0.009626981 0.000888119 0.004412874 -0.004050288 -0.008544926 -0.005526414 0.006521588 -0.009424118 -0.002788480 0.009214523 0.004079870 0.002175945 -0.001918161 -0.008850788 -0.004673806 0.006982197 -0.007924299 -0.004635008 0.001428839 -0.001804963 0.001039770 -0.000792370 -0.002134609 0.000344480 -0.000295915 -0.001439992 -0.000220259 -0.000944854 0.001026105 0.000326533 -0.000821750 -0.010345020 -0.018757856 0.001605160 0.005265058 -0.002950651 -0.000875275 0.002684460 -0.001950754 -0.001564577 -0.001856787 0.000635084 0.002973108 -0.006095006 -0.009791791 0.001023359 -0.004833478 -0.003024132 0.004603314 -0.003549540 -0.006804613 0.002644296 -0.001163875 -0.003225841 -0.001159138 0.000573219 0.000347824 -0.003935583 0.000235219 -0.000776415 -0.000562095 0.001621375 0.001224993 -0.003794508 -0.000773337 -0.000316374 0.003485043 0.000194461 0.001053124 -0.001516765 -0.003398697 -0.001801758 0.002210018 -0.003192319 -0.000662526 0.004234640 0.000961867 0.000167702 -0.001487515 -0.004236490 -0.001870205 0.003006405 -0.002880763 -0.001563846 0.065105589 0.014554546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.27366068079 -1184.27429589044 -0.000635209650 -1184.27429306797 0.000002822472 -1184.27429846159 -0.000005393618 -1184.27440387770 -0.000105416114 -1184.27441045359 -0.000006575887 -1184.27440629146 0.000004162127 -1184.27441145049 -0.000005159031 -1184.27441172019 -0.000000269694 -1184.27441172232 -0.000000002129 -1184.27441172245 -0.000000000132 -1184.27441172248 -0.000000000036 -1184.27441172 12 1.178461693839e+03 -7.260116417854e+03 2.648440252861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V -18.841637 -18.799012 -18.755432 -18.706302 -14.050252 -14.000257 -10.067778 -10.026075 -9.981259 -9.976999 -9.938512 -9.931670 -9.927404 -9.926847 -9.923547 -9.922469 -9.921512 -9.919240 -9.907863 -9.903873 -9.902224 -9.902036 -9.900408 -9.900374 -9.899174 -9.894993 -1.049536 -0.971303 -0.966216 -0.918864 -0.872575 -0.818992 -0.797514 -0.769495 -0.750742 -0.714320 -0.698060 -0.694061 -0.679285 -0.667977 -0.650163 -0.610653 -0.589503 -0.570844 -0.561836 -0.556368 -0.551119 -0.537847 -0.526843 -0.512559 -0.505742 -0.474068 -0.471806 -0.461462 -0.446467 -0.439095 -0.434469 -0.424831 -0.420428 -0.416143 -0.409068 -0.405847 -0.398043 -0.394281 -0.391247 -0.382448 -0.376986 -0.376081 -0.369345 -0.364683 -0.355763 -0.350857 -0.346309 -0.337091 -0.331121 -0.330235 -0.328062 -0.318340 -0.308913 -0.305390 -0.303459 -0.299147 -0.294540 -0.289675 -0.286075 -0.266393 -0.249052 -0.246603 -0.241616 -0.229129 -0.221017 -0.216467 -0.193153 -0.180062 -0.088822 -0.080894 -0.057730 -0.055497 -0.031663 -0.010720 0.011186 0.029766 0.049089 0.075285 0.083844 0.088198 0.089210 0.090553 0.099443 0.106558 0.111536 0.114601 0.117921 0.121804 0.126230 0.128432 0.132991 0.137568 0.143080 0.146994 0.148838 0.155163 0.160378 0.163576 0.166601 0.177055 0.179535 0.187547 0.191733 0.197593 0.202244 0.209625 0.212697 0.216027 0.219600 0.226569 0.232477 0.240084 0.241450 0.242992 0.249448 0.254961 0.259916 0.263857 0.268604 0.275004 0.277621 0.286552 0.290340 0.292786 0.298682 0.300956 0.311401 0.315799 0.317923 0.324177 0.325899 0.332790 0.339406 0.344988 0.351744 0.356741 0.358140 0.361377 0.367904 0.371782 0.373377 0.375287 0.381722 0.385953 0.387501 0.389778 0.394344 0.396625 0.402971 0.406698 0.410199 0.412924 0.419409 0.422843 0.427433 0.436328 0.441602 0.450190 0.452471 0.456312 0.462748 0.468369 0.469257 0.476761 0.486024 0.490492 0.509765 0.512176 0.522253 0.545337 0.553473 0.556961 0.562209 0.571760 0.580952 0.593693 0.594908 0.596530 0.614245 0.619762 0.624670 0.629165 0.632758 0.641008 0.652109 0.656548 0.676300 0.688804 0.695604 0.704247 0.713942 0.725732 0.733770 0.734760 0.751021 0.769810 0.800561 0.817191 0.820135 0.828445 0.835613 0.849129 0.876466 0.888988 0.898850 0.903722 0.917248 0.919470 0.927037 0.937741 0.948606 0.956907 0.969689 0.972153 0.988014 1.000033 1.013764 1.019390 1.026315 1.039380 1.062894 1.072500 1.087895 1.090199 1.113250 1.117221 1.121959 1.136366 1.137551 1.151242 1.176878 1.193438 1.206929 1.213065 1.236916 1.262082 1.281296 1.287033 1.308387 1.342878 1.360106 1.382117 1.417465 1.423167 1.464148 1.491594 1.521018 1.555358 1.586775 1.672586 1.729331 1.757158 22.274884 22.305867 22.370836 22.485089 22.518339 22.521625 22.542384 22.565726 22.576463 22.581062 22.608425 22.615936 22.646650 22.653307 22.666142 22.671053 22.683464 22.696078 22.766052 22.789544 31.480591 31.552171 41.433978 41.498772 41.572467 41.591898 29.115836 29.117150 29.116921 29.117934 22.044717 22.044787 15.956491 15.956862 15.957491 15.956929 15.953608 15.954741 15.956034 15.955871 15.955469 15.953977 15.957413 15.958813 15.953929 15.956175 15.955698 15.957774 15.953795 15.956244 15.957466 15.954429 2.509322 2.669933 2.595042 2.415156 2.128193 2.093555 1.507630 1.502147 1.530110 1.544708 1.633109 1.626247 1.629624 1.616813 1.586479 1.807173 1.605839 1.582135 1.550326 1.491433 1.510563 1.448366 1.351406 1.537286 1.375326 1.262745 1.325574 1.658807 1.520883 1.528909 1.762699 1.395227 1.429626 1.378438 1.364232 1.417805 1.312209 1.325281 1.284908 1.363418 1.584971 1.860584 1.537598 1.266574 1.470804 1.621422 1.323919 1.171966 1.350556 1.430107 1.818903 1.402087 1.799075 1.559779 1.585054 1.448620 1.392209 1.500437 1.343540 2.368516 1.474641 1.217801 1.812022 2.227030 1.219154 1.308714 1.912144 2.367388 1.723629 2.312827 1.424744 1.575786 1.381769 1.881619 1.581930 1.904189 1.569775 1.197716 1.655237 1.458196 1.181263 1.186925 1.396394 1.588016 1.293159 1.770017 1.715316 1.207433 1.412274 1.518796 1.324059 1.209287 1.399293 1.393927 1.423582 1.354222 1.405757 1.515542 1.543379 1.381504 1.414703 1.572835 1.820297 1.154666 1.389124 1.646634 1.496118 1.553976 1.396091 1.306956 1.531441 1.540674 1.562533 1.339822 1.560973 1.387694 1.685447 1.608989 1.398137 1.362428 1.344082 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13236 0.85937 0.95526 0.88549 1.04884 1.18885 1.21060 0.25433 0.41676 0.44824 1.13254 0.85915 0.97693 0.85475 1.24278 1.06251 1.06901 0.39783 0.25875 0.38563 1.13243 0.85929 0.95823 0.88293 1.19470 1.15156 1.05502 0.39303 0.32435 0.37304 1.13251 0.85922 0.96946 0.86401 1.27659 1.06654 1.03496 0.44475 0.27453 0.38253 1.15915 0.83113 0.82316 0.72300 0.98862 1.00695 1.12102 0.13742 0.22856 0.38612 1.15915 0.83110 0.82145 0.73754 0.96466 0.99844 1.14912 0.10047 0.20534 0.46398 1.17432 0.81416 0.72635 0.64514 0.90216 0.87082 0.87711 0.14155 0.09631 0.13954 1.17428 0.81422 0.72302 0.63552 0.87024 0.90314 0.88741 0.09904 0.14834 0.13629 1.17430 0.81407 0.73368 0.59250 0.84294 0.83397 0.93859 0.01438 0.02022 0.16373 1.17427 0.81422 0.72141 0.64061 0.87234 0.90262 0.88984 0.10631 0.16523 0.15541 1.17431 0.81427 0.73205 0.62713 0.83478 0.84167 0.95824 0.04662 0.09284 0.20829 1.17467 0.81385 0.80927 0.24813 0.89461 0.80209 0.72632 0.13413 0.09924 0.15756 1.17452 0.81397 0.79127 0.25327 0.84075 0.89427 0.75647 0.07789 0.06934 0.14028 1.17451 0.81401 0.78845 0.24332 0.86554 0.87365 0.75581 0.07437 0.06574 0.17433 1.17435 0.81389 0.75193 0.47089 0.92441 0.88695 0.79681 -0.19822 -0.11448 0.21981 1.17438 0.81387 0.75423 0.47972 0.90902 0.87611 0.81132 -0.11393 -0.05795 0.11531 1.17440 0.81393 0.75623 0.57118 0.91868 0.94348 0.74378 0.07308 0.13906 0.20572 1.17439 0.81403 0.75120 0.56698 0.93351 0.91049 0.76670 0.18285 0.02713 0.23933 1.17440 0.81401 0.75507 0.56486 0.90278 0.91410 0.78790 0.06422 0.15477 0.22209 1.17438 0.81397 0.75141 0.57233 0.94242 0.87627 0.79439 0.18448 0.06270 0.19677 1.17441 0.81413 0.75624 0.53130 0.94263 0.90514 0.75769 0.15647 -0.03079 0.23171 1.17441 0.81414 0.75597 0.52479 0.91968 0.92459 0.76036 0.02954 0.10606 0.22814 1.17444 0.81415 0.75907 0.52823 0.91339 0.93111 0.75036 0.00153 0.12073 0.23098 1.17441 0.81415 0.75473 0.52820 0.92989 0.88123 0.79478 0.15451 0.00683 0.19045 1.17441 0.81413 0.75429 0.52415 0.90507 0.89808 0.80278 -0.02089 0.16693 0.22761 1.17443 0.81416 0.75700 0.52485 0.91440 0.89307 0.79015 0.07264 0.11924 0.18358 0.51063 0.26862 0.51242 0.27240 0.51362 0.24639 0.51323 0.26994 0.50451 0.21262 0.51466 0.27084 0.51351 0.28068 0.51061 0.25977 0.51293 0.25116 0.48608 0.17005 0.47831 0.14589 0.47010 0.13814 0.51066 0.20786 0.51535 0.24979 0.50923 0.21359 0.51277 0.22132 0.51449 0.24432 0.51516 0.25048 0.51504 0.24922 0.51607 0.25666 0.51573 0.25700 0.51620 0.25668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.400103 -0.239876 -0.324569 -0.305103 -0.405138 -0.431236 -0.387467 -0.391502 -0.128381 -0.442264 -0.330199 0.140117 0.187966 0.170272 0.273663 0.237917 -0.339539 -0.366605 -0.354205 -0.369113 -0.238930 -0.237697 -0.224000 -0.229195 -0.246561 -0.243527 0.220754 0.215185 0.239986 0.216826 0.282875 0.214501 0.205812 0.229616 0.235910 0.343875 0.375796 0.391760 0.281484 0.234852 0.277181 0.265915 0.241196 0.234351 0.235743 0.227267 0.227270 0.227121 0.00000 -2.26240770e+00 -1.87598375e+00 -1.56113070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7505 -4.7683 -0.3968 7.4808 -134.5266 -154.3426 -154.8126 -26.1248 -2.1738 3.1830 13.3673 -6.4487 -6.9187 -26.1248 -2.1738 3.1830 -101.0673 -195.7809 68.9040 -72.7661 -33.5542 45.8858 -30.8871 -10.6279 8.2867 4.8406 -7416.1862 -5439.0356 -645.1751 -749.4162 -489.7019 -612.5750 24.2951 -169.7000 -200.3763 -2559.9968 -1559.0817 -1064.7638 -81.4624 -6.2657 -124.4552 0 -1184.2744117 8.08E-9 3.925E-5 9.9382965,-4.7944176,-5.1438789,-19.4231692,-1.616174,2.3664499 C01 [X(C20H22N2O4)] -2.2624077 -1.8759838 -0.1561131 @ -0.000040017 0.000054347 -0.000027686 -0.000006006 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-0.000034837 0.000002251 0.000019241 -0.000013327 -0.000004516 0.000041559 -0.000002888 -0.000021272 -0.000025586 -0.000003914 0.000003797 -0.000003632 0.000008707 -0.000015590 -0.000002987 0.000028412 -0.000032199 0.000009280 -0.000024669 -0.000023924 0.000025353 0.000035279 0.000060148 -0.000013918 0.000096994 0.000016326 -0.000031378 0.000002293 0.000002845 0.000000106 -0.000012312 -0.000003514 0.000012181 0.000007249 0.000006906 0.000011097 0.000012670 -0.000003231 0.000010426 0.000013280 0.000016067 -0.000014525 0.000005659 0.000000717 -0.000003432 0.000001567 -0.000004250 0.000000764 0.000000089 -0.000001911 -0.000003591 -0.000000972 -0.000004407 -0.000009442 0.000014215 -0.000009571 0.000008487 0.000000039 0.000002685 0.000002674 332.22499999999974 AuxInfo=1/0/N:26,23,24,25,21,22,8,10,19,20,17,18,7,11,16,15,9,14,13,12,6,5,4,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,26.1/rA:48OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s1s2s9;s3s5;s4s6;s13;s14;s15;s15;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s7;s8;s8;s9;s10;s10;s11;s11;s5;s6;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000240084 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,23,24,25,21,22,8,10,19,20,17,18,7,11,16,15,9,14,13,12,6,5,4,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,26.1/rA:48OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s1s2s9;s3s5;s4s6;s13;s14;s15;s15;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s7;s8;s8;s9;s10;s10;s11;s11;s5;s6;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24821.inp" -scrdir="/scratch/" chk=000240084-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000071 0.082141 0.025017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2248.9400649756 304 712 304 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 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3.448637 6.643131 9.084632 2.174738 3.925518 6.912355 9.280352 8.293635 1.095852 3.440456 2.181348 10.703418 10.369768 7.828835 8.976195 9.440442 8.427831 9.259011 7.192208 7.355921 9.884172 6.090354 12.974467 5.677028 10.023267 2.531853 5.020651 6.210839 10.328665 8.712855 0.000000 9.256253 8.858084 4.396980 5.848266 6.414898 5.043938 7.962241 7.241320 7.238140 7.036200 6.489348 8.431215 5.043683 4.759542 4.724972 3.445803 3.719204 5.786606 3.916893 2.174617 4.074011 6.015643 5.272398 3.441176 1.096379 2.180686 8.799614 8.503865 6.388037 8.029316 6.762692 6.594127 8.081847 7.093863 6.874096 7.042054 4.501571 10.072404 3.074045 6.649673 5.011327 2.481842 3.785881 7.004190 5.850595 4.349098 0.000000 11.486396 11.096090 6.482416 6.155713 8.502520 6.266699 9.803694 8.827270 9.337784 8.616522 7.713089 10.647145 7.141127 5.448260 6.733412 3.938430 5.471386 7.796545 3.441720 3.447021 5.485207 7.801629 6.749882 2.183462 2.181477 1.096117 10.666261 10.273831 7.921529 9.407008 8.920573 8.401760 9.632601 8.060427 8.026240 9.105986 6.068135 12.351130 4.721358 8.771129 4.362763 4.337969 4.740145 8.779601 7.068474 2.516128 2.513961 0.000000 C20H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,23,24,25,21,22,8,10,19,20,17,18,7,11,16,15,9,14,13,12,6,5,4,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,26.1/rA:48OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s6s10;s1s2s9;s3s5;s4s6;s13;s14;s15;s15;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s7;s7;s8;s8;s9;s10;s10;s11;s11;s5;s6;s1;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2312710 0.1388916 0.0916419 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= 20100 NPrTT= 102990 LenC2= 16875 LenP2D= 51467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.53D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.75286759132 -1182.99510314149 0.757764449831 -1183.70657474814 -0.711471606650 -1181.05651152102 2.650063227121 -1184.14130126645 -3.084789745431 -1184.17420490910 -0.032903642653 -1184.26777524449 -0.093570335392 -1184.27280997708 -0.005034732584 -1184.27421076761 -0.001400790529 -1184.27443183989 -0.000221072283 -1184.27445834295 -0.000026503059 -1184.27439713206 0.000061210883 -1184.27439645787 0.000000674195 -1184.27439663234 -0.000000174473 -1184.27440641879 -0.000009786450 -1184.27440725599 -0.000000837198 -1184.27440728250 -0.000000026512 -1184.27440728545 -0.000000002951 -1184.27440728556 -0.000000000106 -1184.27440728556 -0.000000000005 -1184.27440729 20 1.178461654760e+03 -7.260116195260e+03 2.648440068239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 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= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.25D+02 9.18D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.75D+02 2.10D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.16D-01 6.63D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.17D-04 1.15D-03. 102 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.49D-08 1.89D-05. 11 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 5.04D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.88D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 692 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.094 -19.928 289.688 15.391 7.826 138.003 526.464 -10.442 531.889 38.937 16.499 249.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8215.600S Fri Feb 2 08:18:47 2018 -18.84164 -18.79901 -18.75541 -18.70630 -14.05026 -14.00026 -10.06778 -10.02607 -9.98126 -9.97701 -9.93850 -9.93166 -9.92739 -9.92683 -9.92353 -9.92245 -9.92151 -9.91924 -9.90788 -9.90389 -9.90224 -9.90204 -9.90042 -9.90038 -9.89918 -9.89500 -1.04954 -0.97130 -0.96621 -0.91887 -0.87258 -0.81899 -0.79750 -0.76951 -0.75074 -0.71432 -0.69806 -0.69405 -0.67929 -0.66798 -0.65017 -0.61065 -0.58950 -0.57084 -0.56183 -0.55637 -0.55112 -0.53785 -0.52685 -0.51256 -0.50574 -0.47407 -0.47181 -0.46146 -0.44647 -0.43909 -0.43447 -0.42483 -0.42042 -0.41615 -0.40907 -0.40584 -0.39805 -0.39428 -0.39125 -0.38245 -0.37699 -0.37608 -0.36935 -0.36469 -0.35576 -0.35086 -0.34631 -0.33708 -0.33112 -0.33023 -0.32806 -0.31833 -0.30892 -0.30539 -0.30346 -0.29915 -0.29454 -0.28968 -0.28608 -0.26639 -0.24905 -0.24659 -0.24162 -0.22911 -0.22102 -0.21648 -0.19315 -0.18006 -0.08882 -0.08089 -0.05772 -0.05550 -0.03167 -0.01072 0.01118 0.02976 0.04909 0.07528 0.08385 0.08820 0.08921 0.09055 0.09944 0.10655 0.11154 0.11459 0.11791 0.12180 0.12622 0.12842 0.13299 0.13756 0.14307 0.14699 0.14884 0.15516 0.16038 0.16357 0.16660 0.17705 0.17954 0.18754 0.19174 0.19759 0.20223 0.20961 0.21270 0.21602 0.21959 0.22655 0.23247 0.24007 0.24144 0.24299 0.24946 0.25496 0.25990 0.26387 0.26862 0.27498 0.27763 0.28652 0.29032 0.29276 0.29866 0.30095 0.31138 0.31575 0.31793 0.32416 0.32587 0.33278 0.33942 0.34499 0.35173 0.35674 0.35814 0.36137 0.36793 0.37179 0.37337 0.37529 0.38172 0.38595 0.38749 0.38979 0.39434 0.39663 0.40296 0.40669 0.41020 0.41292 0.41940 0.42282 0.42742 0.43632 0.44160 0.45018 0.45245 0.45630 0.46275 0.46833 0.46923 0.47676 0.48600 0.49048 0.50977 0.51215 0.52223 0.54531 0.55344 0.55695 0.56218 0.57175 0.58093 0.59366 0.59489 0.59654 0.61424 0.61975 0.62466 0.62915 0.63274 0.64101 0.65210 0.65653 0.67627 0.68876 0.69559 0.70424 0.71394 0.72572 0.73375 0.73474 0.75102 0.76980 0.80054 0.81719 0.82011 0.82842 0.83561 0.84913 0.87647 0.88898 0.89885 0.90372 0.91725 0.91946 0.92705 0.93771 0.94859 0.95692 0.96968 0.97219 0.98798 1.00002 1.01375 1.01939 1.02630 1.03938 1.06289 1.07252 1.08786 1.09016 1.11324 1.11723 1.12198 1.13637 1.13755 1.15122 1.17688 1.19345 1.20692 1.21305 1.23691 1.26210 1.28129 1.28703 1.30835 1.34287 1.36010 1.38211 1.41746 1.42315 1.46414 1.49157 1.52101 1.55533 1.58678 1.67260 1.72931 1.75714 22.27489 22.30585 22.37083 22.48510 22.51832 22.52162 22.54240 22.56572 22.57646 22.58107 22.60841 22.61593 22.64665 22.65331 22.66615 22.67105 22.68345 22.69607 22.76606 22.78953 31.48058 31.55217 41.43398 41.49877 41.57249 41.59189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.400116 -0.239855 -0.324637 -0.305045 -0.405106 -0.430998 -0.387270 -0.391677 -0.128458 -0.442285 -0.330305 0.140143 0.188006 0.170131 0.273827 0.237752 -0.339452 -0.366778 -0.354142 -0.369166 -0.238995 -0.237643 -0.224000 -0.229124 -0.246607 -0.243520 0.220713 0.215159 0.240018 0.216871 0.282820 0.214522 0.205827 0.229653 0.235939 0.343891 0.375760 0.391764 0.281427 0.234894 0.277170 0.265934 0.241215 0.234334 0.235731 0.227246 0.227308 0.227124 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 O N N C C C C C C C C C C C C C C C C C C C C -0.008353 -0.239855 -0.324637 -0.305045 -0.061215 -0.055238 0.048602 0.065213 0.154362 -0.021936 0.135287 0.140143 0.188006 0.170131 0.273827 0.237752 -0.058025 -0.131883 -0.076972 -0.103232 0.002220 -0.003309 0.011731 -0.001877 -0.019300 -0.016396 0.00000 2.55046932e+00 1.46824588e+00 1.25084314e-02 2.99094485e+02 -1.99281183e+01 2.89688094e+02 1.53906971e+01 7.82632583e+00 1.38002533e+02 -6.9869 -3.5145 0.0002 0.0008 0.0010 2.8146 15.6523 18.9268 36.2461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2762 18.8213 36.1981 43.1932 51.8490 55.9930 62.1757 67.4803 75.6149 91.0195 123.2795 133.4958 143.3947 170.1540 176.7196 209.2404 227.3820 238.3581 243.7313 270.7353 284.3200 297.7575 327.2795 369.8486 380.6345 402.7084 404.9355 432.0119 437.5691 457.1514 484.3974 508.2751 551.6935 577.8742 607.8832 613.1662 614.6973 630.2473 660.9990 663.4319 682.1782 689.8823 690.8765 702.5310 708.5076 730.3641 745.8028 792.4703 794.2320 813.6416 817.3997 840.7869 857.1623 861.0072 866.7892 933.9021 939.1473 943.9112 954.2915 961.9237 986.0308 987.9082 989.7808 991.9432 1005.8009 1007.9610 1020.2724 1025.3205 1035.1420 1060.0623 1072.3742 1082.4215 1087.8671 1088.7295 1099.9908 1114.9555 1147.2350 1160.2096 1170.1017 1175.4380 1192.6961 1194.4244 1196.0379 1209.0379 1227.8500 1252.9598 1277.5116 1282.5424 1299.9260 1305.4917 1321.4906 1326.3089 1329.1510 1335.0743 1350.0926 1354.1836 1370.5121 1383.8372 1384.7777 1431.8474 1433.1642 1455.6443 1460.0485 1474.9735 1476.4241 1476.9733 1488.8653 1508.3550 1520.1390 1560.1457 1562.3982 1598.0755 1601.9031 1610.5081 1611.2984 1648.0456 2975.1850 2981.8300 2985.6286 2995.9552 3020.4816 3032.2164 3037.0360 3052.4558 3064.5130 3119.5210 3120.2978 3132.0877 3135.1296 3145.5352 3148.4581 3154.0216 3161.6896 3164.9476 3172.4741 3427.5227 3515.7127 3518.6202 5.0762 5.4365 4.4942 6.4044 6.3897 4.9396 7.4224 5.5081 5.7675 5.5682 6.2371 4.3342 4.2010 3.7350 4.1069 4.8401 3.9064 3.1496 2.5899 3.6227 4.8460 5.6633 4.4923 4.0717 4.0124 2.8125 2.8538 4.0087 3.9837 4.0032 4.5355 3.1240 3.5326 1.9023 1.9888 6.0760 6.4019 1.4937 5.2247 4.3325 4.0116 4.7011 3.2792 1.4993 1.5518 1.2042 1.3818 2.3483 2.2458 2.4736 3.6865 2.8914 1.2823 2.8001 1.2575 2.6609 1.5696 1.4415 2.4382 2.0405 1.6746 2.8781 3.4267 1.8164 1.3357 1.3387 2.9395 2.4080 2.3181 2.2621 3.0679 1.5939 1.8223 2.0934 2.6367 2.5597 2.5429 2.7816 1.0711 1.0570 1.3978 1.1299 1.1468 1.2733 1.3384 1.2503 1.6773 1.9081 1.3623 1.4070 1.3282 1.3060 1.2996 1.3588 2.2205 1.5764 1.5060 8.4965 8.6836 2.2422 2.2374 1.1079 1.1274 1.6240 1.7070 1.3901 1.0748 2.2771 2.0077 5.3016 6.2471 6.2854 6.0379 5.9766 5.8105 8.4786 1.0597 1.0620 1.0614 1.0632 1.1003 1.0955 1.0880 1.1003 1.1002 1.0881 1.0849 1.0885 1.0873 1.0930 1.0922 1.0960 1.0958 1.1001 1.1003 1.0818 1.0651 1.0760 0.0007 0.0011 0.0035 0.0070 0.0101 0.0091 0.0169 0.0148 0.0194 0.0272 0.0558 0.0455 0.0509 0.0637 0.0756 0.1249 0.1190 0.1054 0.0906 0.1564 0.2308 0.2958 0.2835 0.3281 0.3425 0.2687 0.2757 0.4408 0.4494 0.4929 0.6270 0.4755 0.6335 0.3743 0.4330 1.3459 1.4252 0.3496 1.3450 1.1235 1.0999 1.3183 0.9222 0.4360 0.4589 0.3785 0.4528 0.8689 0.8347 0.9648 1.4512 1.2043 0.5551 1.2230 0.5566 1.3673 0.8156 0.7567 1.3082 1.1124 0.9593 1.6550 1.9779 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