Gaussian 09 GINC-KIMIK2120 CBGUSER 000156297 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.20639999999975 0 1 AuxInfo=1/0/N:26,25,15,21,23,17,11,9,14,20,8,13,12,10,19,24,22,18,16,7,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s2s10;s12;s12;s3s14;s15;s4s16s17;s2;s19;s19;s5s20;s21;s6s22s23;s3;s4;s8;s8;s10;s9;s9;s11;s11;s7;s13;s13;s14;s15;s1;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16421.inp" -scrdir="/scratch/" chk=000156297.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156297 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 16 16 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 10 39 13 19 16 25 18 26 22 50 24 51 8 9 34 10 27 28 11 30 31 13 29 12 32 33 14 15 35 36 16 37 17 38 18 18 40 20 21 22 41 23 42 24 24 43 44 45 46 47 48 49 1.4305 0.9724 1.4243 1.3692 1.3623 1.4262 1.3623 1.4263 1.3622 0.9725 1.3622 0.9726 1.4566 1.4567 1.0194 1.5306 1.0979 1.0978 1.5292 1.0966 1.0973 1.5271 1.0965 1.5079 1.0979 1.0975 1.3949 1.3948 1.097 1.0965 1.3949 1.0848 1.3949 1.0868 1.3948 1.3948 1.0845 1.3949 1.3949 1.3949 1.0864 1.395 1.0865 1.3948 1.3949 1.0868 1.0951 1.0955 1.0953 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 13 16 18 22 24 8 8 9 7 7 7 10 10 27 7 7 7 11 11 30 1 1 1 8 8 13 9 9 9 12 12 32 11 11 14 2 2 2 10 10 35 12 12 16 12 12 17 3 3 14 15 15 18 4 4 16 2 2 20 19 19 22 19 19 23 5 5 20 21 21 24 6 6 22 3 3 3 44 44 45 4 4 4 47 47 48 1 2 3 4 5 6 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 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 25 25 25 26 26 26 26 26 26 39 19 25 26 50 51 9 34 34 10 27 28 27 28 28 11 30 31 30 31 31 8 13 29 13 29 29 12 32 33 32 33 33 14 15 15 10 35 36 35 36 36 16 37 37 17 38 38 14 18 18 18 40 40 16 17 17 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 22 23 23 44 45 46 45 46 46 47 48 49 48 49 49 107.5081 116.7031 117.0321 117.0235 109.123 108.9972 110.9521 109.8168 110.0189 112.075 110.4193 110.5031 108.5975 109.1646 105.8709 110.989 110.2065 110.0375 108.5576 109.3271 107.6459 108.1988 108.5625 107.5487 113.3309 109.5558 109.4715 111.5342 110.5473 109.454 109.8979 109.5634 105.6726 120.0126 119.9918 119.9956 108.8465 112.7516 107.8273 108.7851 109.5087 109.0823 120.0058 116.8432 123.1492 119.998 120.6187 119.3832 119.4554 120.548 119.9966 120.0035 115.9459 124.0505 120.552 119.4476 120.0004 119.992 120.0078 120.0002 120.0015 121.5701 118.4017 119.9944 120.2994 119.7062 119.4769 120.5194 120.0036 120.0068 119.2388 120.7544 120.5136 119.4929 119.9934 107.0855 111.6052 111.6582 106.802 106.8408 112.4579 107.0997 111.6168 111.6247 106.9011 106.8294 112.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 19 19 19 13 13 25 25 16 16 16 26 26 18 18 18 50 50 51 51 9 9 9 34 34 34 8 8 8 34 34 34 7 7 7 27 27 27 28 28 28 7 7 7 30 30 30 31 31 31 1 1 1 8 8 8 29 29 29 9 9 32 32 33 33 11 11 15 15 11 11 14 14 12 12 37 37 12 12 38 38 3 3 14 14 15 15 40 40 2 2 21 21 2 2 20 20 19 19 41 41 19 19 42 42 5 5 20 20 21 21 43 43 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 13 13 13 19 19 16 16 25 25 25 18 18 26 26 26 22 22 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 13 29 10 35 36 20 21 14 18 44 45 46 16 17 47 48 49 20 24 22 23 10 27 28 10 27 28 11 30 31 11 30 31 1 13 29 1 13 29 1 13 29 12 32 33 12 32 33 12 32 33 2 35 36 2 35 36 2 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 3 18 3 18 18 40 18 40 4 17 4 17 4 16 4 16 22 41 22 41 23 42 23 42 5 24 5 24 24 43 24 43 6 23 6 23 6 22 6 22 -177.8478 58.7733 -59.5853 149.288 28.4831 -91.9981 29.9963 -149.998 0.0092 -179.9973 179.8499 63.2992 -63.524 -179.9961 0.0125 -179.8318 63.4834 -63.229 -0.4796 179.4406 -179.4629 0.5131 177.5981 -61.1904 55.6017 -60.5569 60.6546 177.4467 -179.5423 60.1638 -58.395 58.7309 -61.5629 179.8783 -178.3565 -57.9097 64.6685 59.3883 179.8351 -57.5868 -55.5986 64.8482 -172.5737 60.9191 -61.6725 -177.6714 -177.8132 59.5952 -56.4037 -60.6452 176.7631 60.7642 58.8578 -177.9302 -58.7959 -61.3824 61.8296 -179.0361 175.9926 -60.7954 58.339 -89.9984 89.9929 32.9647 -147.044 148.6557 -31.353 179.9789 -0.4825 -0.0124 179.5262 -179.9965 -0.1339 -0.0052 179.8574 -179.9898 0.0166 0.5019 -179.4917 0.0186 179.9342 -179.8457 0.07 0.012 -179.9967 -179.9945 -0.0031 179.977 -0.0144 0.0686 -179.9229 179.9963 1.9059 -0.0094 -178.0998 179.9888 0.097 -0.0056 -179.8973 179.931 0.0103 -1.9186 178.1607 0.0196 -179.9012 179.912 -0.0088 0.0598 -179.9161 179.9797 0.0038 -179.9949 -0.0187 -0.0753 179.9009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18811 LenP2D= 57665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.57D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00383 0.00422 0.00491 0.00562 0.00760 0.00851 0.01181 0.01291 0.01565 0.01605 0.01774 0.01971 0.02119 0.02139 0.02151 0.02155 0.02156 0.02156 0.02158 0.02159 0.02161 0.02167 0.02169 0.02176 0.02191 0.02204 0.02253 0.02296 0.02530 0.02830 0.03277 0.03427 0.04438 0.04690 0.05064 0.05264 0.05315 0.05639 0.05697 0.05827 0.06469 0.06981 0.07791 0.09035 0.09263 0.09369 0.10010 0.10184 0.10295 0.10716 0.10839 0.11009 0.12603 0.12828 0.13133 0.13705 0.15288 0.15713 0.15793 0.15899 0.15970 0.15996 0.15999 0.16002 0.16013 0.16046 0.16059 0.16110 0.16283 0.16373 0.16847 0.17561 0.18132 0.21700 0.22126 0.22434 0.22959 0.23441 0.23604 0.24214 0.24387 0.24481 0.24769 0.24841 0.24971 0.25055 0.25590 0.26225 0.28715 0.29295 0.30257 0.30699 0.31696 0.33281 0.33888 0.33921 0.33931 0.33947 0.33992 0.34040 0.34098 0.34121 0.34198 0.34218 0.34239 0.34317 0.34437 0.34708 0.34743 0.35190 0.35198 0.35241 0.35408 0.35548 0.36095 0.37043 0.37502 0.38114 0.39931 0.40313 0.41090 0.41771 0.42312 0.42767 0.42972 0.43785 0.44751 0.45884 0.46208 0.46438 0.46501 0.46577 0.46755 0.47234 0.49092 0.51024 0.51683 0.52547 0.52841 0.52984 0.54136 0.54352 0.63711 0.71722 1.66852 6.56431 RFO step: Lambda=-1.35046813D-07. 1 2 3 0.00176052 0.00000469 0.00000000 0.00000075 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.76974 1.87951 2.79132 2.67599 2.65725 2.76944 2.66367 2.78133 2.63020 1.89938 2.66359 1.87025 2.79665 2.79031 1.94426 2.93250 2.10305 2.09032 2.94748 2.11089 2.09001 2.90737 2.09198 2.87109 2.09428 2.09227 2.68411 2.66909 2.08944 2.09450 2.66345 2.06602 2.67563 2.07172 2.69740 2.66128 2.06680 2.67311 2.66565 2.67761 2.06553 2.66859 2.06598 2.69066 2.66951 2.07532 2.07785 2.09346 2.09156 2.07634 2.08885 2.08973 1.85464 2.05757 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0.00023 0.00028 0.00040 0.00045 0.00054 0.00036 0.00017 -0.00001 -0.00046 -0.00044 -0.00011 -0.00009 0.00005 -0.00007 0.00022 0.00010 -0.00003 0.00001 -0.00005 -0.00001 -0.00008 -0.00019 0.00004 -0.00007 0.00001 0.00013 -0.00004 0.00008 2.76982 1.87958 2.79142 2.67603 2.65722 2.76949 2.66357 2.78116 2.63035 1.89942 2.66356 1.87025 2.79674 2.79041 1.94428 2.93241 2.10309 2.09033 2.94749 2.11084 2.09002 2.90744 2.09195 2.87111 2.09427 2.09228 2.68407 2.66912 2.08944 2.09445 2.66345 2.06604 2.67564 2.07172 2.69740 2.66133 2.06681 2.67304 2.66567 2.67764 2.06552 2.66856 2.06598 2.69059 2.66958 2.07532 2.07785 2.09346 2.09156 2.07635 2.08888 2.08976 1.85436 2.05761 2.04925 2.04888 1.95035 1.91303 2.06164 1.95330 1.95072 1.91646 1.99462 1.89231 1.88021 1.90221 1.87609 1.95226 1.97244 1.88283 1.89311 1.89569 1.86414 1.94116 1.93594 1.84023 1.94756 1.89734 1.89760 1.96173 1.89601 1.88142 1.93797 1.91943 1.86380 2.10455 2.10812 2.06779 1.84146 1.94178 1.89751 1.89788 1.94977 1.93382 2.11154 2.07308 2.09778 2.11401 2.08872 2.08030 2.18136 2.00954 2.09149 2.09493 2.08766 2.10048 2.01723 2.18028 2.08550 2.15178 2.02828 2.10294 2.09944 2.12360 2.06013 2.07733 2.09008 2.11577 2.13568 2.06170 2.08578 2.11817 2.08140 2.08361 2.05011 2.15052 2.08243 1.83187 1.94713 1.93796 1.91411 1.91941 1.91200 1.83214 1.92590 1.93680 1.92913 1.90978 1.92804 1.51227 -0.66621 -2.71737 -3.13493 1.09304 -1.04122 -0.33001 2.83198 -0.12295 3.06187 -3.09611 1.11538 -1.02286 -3.11200 0.04976 -3.13159 1.07286 -1.07022 -0.38321 2.76642 3.10072 -0.05842 2.72840 -1.44002 0.65186 -1.25210 0.86266 2.95455 -2.75129 1.38928 -0.66753 1.22806 -0.91455 -2.97136 2.89997 -1.21128 0.88138 0.71777 2.88971 -1.30082 -1.31277 0.85917 2.95183 1.21513 -0.93650 -2.94998 -2.88095 1.25061 -0.76288 -0.86104 -3.01267 1.25704 0.80597 2.89049 -1.25296 -1.36889 0.71563 2.85536 2.82179 -1.37687 0.76285 -1.45172 1.60950 0.67625 -2.54572 2.73527 -0.48670 3.02246 -0.07673 -0.04058 -3.13977 -3.02689 0.09588 0.03599 -3.12442 -3.08837 0.00812 0.01022 3.10670 0.00127 3.12637 -3.12159 0.00351 0.00791 3.13051 -3.09286 0.02974 3.08633 -0.03437 -0.03866 3.12383 -3.10624 0.04095 0.01412 -3.12188 3.12432 -0.02226 0.00252 3.13911 3.12317 -0.02656 -0.02382 3.10964 -0.00658 3.13831 3.14008 0.00179 -0.00225 -3.12702 -3.13605 0.02237 -3.12966 -0.00591 0.00863 3.13237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.006755 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.011305e-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 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 10 39 13 19 16 25 18 26 22 50 24 51 8 9 34 10 27 28 11 30 31 13 29 12 32 33 14 15 35 36 16 37 17 38 18 18 40 20 21 22 41 23 42 24 24 43 44 45 46 47 48 49 1.4657 0.9946 1.4771 1.4161 1.4062 1.4655 1.4096 1.4718 1.3918 1.0051 1.4095 0.9897 1.4799 1.4766 1.0289 1.5518 1.1129 1.1062 1.5597 1.117 1.106 1.5385 1.107 1.5193 1.1082 1.1072 1.4204 1.4124 1.1057 1.1084 1.4094 1.0933 1.4159 1.0963 1.4274 1.4083 1.0937 1.4145 1.4106 1.4169 1.093 1.4122 1.0933 1.4238 1.4126 1.0982 1.0996 1.1078 1.1068 1.0988 1.1054 1.1058 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 13 16 18 22 24 8 8 9 7 7 7 10 10 27 7 7 7 11 11 30 1 1 1 8 8 13 9 9 9 12 12 32 11 11 14 2 2 2 10 10 35 12 12 16 12 12 17 3 3 14 15 15 18 4 4 16 2 2 20 19 19 22 19 19 23 5 5 20 21 21 24 6 6 22 3 3 3 44 44 45 4 4 4 47 47 48 1 2 3 4 5 6 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 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 25 25 25 26 26 26 26 26 26 39 19 25 26 50 51 9 34 34 10 27 28 27 28 28 11 30 31 30 31 31 8 13 29 13 29 29 12 32 33 32 33 33 14 15 15 10 35 36 35 36 36 16 37 37 17 38 38 14 18 18 18 40 40 16 17 17 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 22 23 23 44 45 46 45 46 46 47 48 49 48 49 49 106.263 117.8901 117.4176 117.3814 111.7443 109.6078 118.148 111.9207 111.7639 109.8117 114.2826 108.4277 107.7171 108.9907 107.4882 111.8415 113.0181 107.8836 108.4666 108.6203 106.807 111.2072 110.9281 105.4481 111.5998 108.7029 108.7135 112.3958 108.6304 107.8004 111.0452 109.9723 106.7858 120.5915 120.7771 118.4749 105.5167 111.2551 108.7187 108.7425 111.7067 110.7972 120.982 118.7781 120.1954 121.1249 119.6765 119.1899 124.9845 115.1378 119.8324 120.03 119.6111 120.3522 115.5825 124.9161 119.4915 123.2918 116.2095 120.4887 120.2894 121.6728 118.037 119.0232 119.752 121.2241 122.3678 118.1255 119.5051 121.3617 119.2543 119.3838 117.4576 123.2191 119.3157 104.9609 111.5661 111.0375 109.6679 109.9731 109.5464 104.9729 110.3416 110.9665 110.5399 109.4173 110.4734 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 19 19 19 13 13 25 25 16 16 16 26 26 18 18 18 50 50 51 51 9 9 9 34 34 34 8 8 8 34 34 34 7 7 7 27 27 27 28 28 28 7 7 7 30 30 30 31 31 31 1 1 1 8 8 8 29 29 29 9 9 32 32 33 33 11 11 15 15 11 11 14 14 12 12 37 37 12 12 38 38 3 3 14 14 15 15 40 40 2 2 21 21 2 2 20 20 19 19 41 41 19 19 42 42 5 5 20 20 21 21 43 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 13 13 13 19 19 16 16 25 25 25 18 18 26 26 26 22 22 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 13 29 10 35 36 20 21 14 18 44 45 46 16 17 47 48 49 20 24 22 23 10 27 28 10 27 28 11 30 31 11 30 31 1 13 29 1 13 29 1 13 29 12 32 33 12 32 33 12 32 33 2 35 36 2 35 36 2 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 3 18 3 18 18 40 18 40 4 17 4 17 4 16 4 16 22 41 22 41 23 42 23 42 5 24 5 24 24 43 24 43 6 23 6 23 6 22 6 86.6751 -38.1546 -155.6744 -179.6292 62.6084 -59.6716 -18.7851 162.3631 -7.0003 175.4631 -177.4528 63.8477 -58.6635 -178.3627 2.7897 -179.3228 61.5665 -61.2228 -21.9017 158.5515 177.6237 -3.3877 156.2039 -82.639 37.2165 -71.8376 49.3195 169.1751 -157.6932 79.5516 -38.3011 70.2785 -52.4767 -170.3294 166.1762 -69.3724 50.5179 41.1491 165.6004 -74.5093 -75.1832 49.2682 169.1585 69.6728 -53.6121 -168.9738 -165.0186 71.6964 -43.6652 -49.2841 -172.5691 72.0693 46.1731 165.6127 -71.7966 -78.4346 41.0051 163.5957 161.6813 -78.879 43.7116 -83.1391 92.2439 38.7836 -145.8333 156.7576 -27.8593 173.151 -4.4264 -2.3365 -179.914 -173.4032 5.5182 2.0757 -179.0029 -176.9686 0.4605 0.5747 178.0038 0.0726 179.1378 -178.8539 0.2112 0.4814 179.3957 -177.1921 1.7222 176.8204 -1.9854 -2.2378 178.9565 -178.0051 2.3257 0.7994 -178.8697 179.0368 -1.2505 0.1506 179.8633 178.9419 -1.5174 -1.3772 178.1636 -0.3752 179.8112 179.9165 0.1029 -0.1244 -179.154 -179.6846 1.2858 -179.3167 -0.346 0.4966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 338.20639999999975 AuxInfo=1/0/N:26,25,15,21,23,17,11,9,14,20,8,13,12,10,19,24,22,18,16,7,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s2s10;s12;s12;s3s14;s15;s4s16s17;s2;s19;s19;s5s20;s21;s6s22s23;s3;s4;s8;s8;s10;s9;s9;s11;s11;s7;s13;s13;s14;s15;s1;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343813 0.1758540 0.1309366 -18.75588 -13.97993 -9.95474 -9.95386 -9.94788 -9.94777 -9.94625 -9.94608 -9.94436 -9.94386 -9.93406 -9.91377 -9.91109 -9.89780 -9.89353 -9.89006 -9.88837 -9.88699 -9.88437 -9.88307 -9.87972 -0.98668 -0.98564 -0.98167 -0.97125 -0.97024 -0.94457 -0.83953 -0.77391 -0.77287 -0.71803 -0.70126 -0.68041 -0.67631 -0.66786 -0.65418 -0.64148 -0.62669 -0.60524 -0.57795 -0.55604 -0.54933 -0.54265 -0.53278 -0.51483 -0.50567 -0.49454 -0.48259 -0.47502 -0.45288 -0.44602 -0.44253 -0.44102 -0.43437 -0.42589 -0.42192 -0.40969 -0.40526 -0.40207 -0.39707 -0.39536 -0.39232 -0.38152 -0.37550 -0.37184 -0.36570 -0.35887 -0.34467 -0.34008 -0.33719 -0.32627 -0.32509 -0.31850 -0.31120 -0.30871 -0.30712 -0.30062 -0.29268 -0.29050 -0.28214 -0.27247 -0.26652 -0.26158 -0.25752 -0.25524 -0.23651 -0.22008 -0.20044 -0.19761 -0.17031 -0.16179 -0.15862 -0.02396 -0.01243 -0.00210 0.00435 0.03015 0.03947 0.04238 0.04526 0.05963 0.06650 0.07984 0.08568 0.09300 0.09799 0.10824 0.11123 0.11515 0.12461 0.12837 0.13186 0.13309 0.13877 0.14767 0.14932 0.15357 0.16286 0.16557 0.17020 0.17116 0.17274 0.18246 0.18550 0.18908 0.19155 0.19326 0.19350 0.19562 0.20264 0.21043 0.21540 0.21785 0.22063 0.22737 0.22795 0.23416 0.23784 0.24486 0.24763 0.25631 0.26140 0.26998 0.27859 0.28495 0.28658 0.29200 0.30022 0.30463 0.31378 0.32081 0.32403 0.32641 0.32990 0.33929 0.34111 0.34275 0.34995 0.35388 0.35678 0.36767 0.36832 0.37424 0.37621 0.38788 0.39207 0.39712 0.40080 0.40599 0.40755 0.41759 0.42044 0.42218 0.42982 0.43219 0.43574 0.44648 0.45566 0.45696 0.46129 0.46655 0.47127 0.47689 0.48432 0.48739 0.50092 0.51042 0.51888 0.52420 0.52816 0.53536 0.54389 0.56054 0.57216 0.58641 0.59164 0.59262 0.60477 0.62957 0.63966 0.64969 0.65553 0.67190 0.67454 0.67781 0.69278 0.70225 0.70792 0.72034 0.73132 0.73986 0.75098 0.75941 0.77002 0.78296 0.78971 0.80335 0.81288 0.82478 0.82792 0.85489 0.86211 0.86858 0.87636 0.88606 0.89519 0.90499 0.90934 0.91067 0.92463 0.92926 0.94058 0.95047 0.97274 0.98003 0.98785 0.99704 1.00837 1.01888 1.03107 1.04510 1.05310 1.06235 1.07065 1.07513 1.07995 1.09649 1.10103 1.10353 1.11316 1.13092 1.13912 1.14196 1.15101 1.16853 1.17456 1.18001 1.19180 1.19258 1.20883 1.21813 1.23792 1.26025 1.28884 1.30593 1.32107 1.34042 1.36061 1.40252 1.41226 1.46266 1.52507 1.59213 1.73428 1.76110 1.77301 1.84281 1.86941 1.88219 22.27187 22.31809 22.49818 22.53132 22.54400 22.55387 22.55807 22.59026 22.60096 22.61645 22.63230 22.64838 22.67481 22.68590 22.70777 22.72738 22.74955 22.80539 22.84389 31.52614 41.52103 41.53975 41.54771 41.59305 41.60280 41.60806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.03951 0.01402 -0.21151 0.23761 -0.03998 0.08724 -0.12936 -1.08792 -0.04503 -0.73455 0.10935 -0.03736 -0.18532 0.28589 0.00198 -0.10758 -0.72442 -0.01374 0.03434 -0.22076 -0.37292 -0.32278 0.36794 -0.60840 0.31264 0.02420 -0.02837 0.36014 0.06627 -0.08900 -0.12347 -0.24253 -0.18693 0.04331 -0.16578 -0.08132 0.57918 0.24401 -0.30342 0.13179 -0.08682 -0.01968 0.00250 0.00906 -0.04082 -0.01672 0.01633 0.01653 0.06911 0.06477 -0.01082 0.15406 -0.00864 0.25621 0.04628 0.29228 -0.14017 -0.01665 -0.00088 -0.00221 -0.00926 0.01690 -0.02365 -0.00386 0.00638 0.03074 -0.02104 -0.00183 0.00920 0.06657 -0.01831 -0.05407 -0.01593 0.00678 -0.01026 0.00360 0.00005 0.00038 -0.00324 -0.00902 0.00504 -0.01164 -0.00915 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.3889 2.3009 1.0745 3.4865 -158.0868 -156.7304 -126.4992 -3.5335 -29.5044 -1.9488 -10.9813 -9.6249 20.6063 -3.5335 -29.5044 -1.9488 71.3177 9.3126 21.5944 -34.4082 24.0497 -18.2178 13.3766 -23.8555 5.6986 36.1372 -5859.8739 -4384.2325 -1462.2339 73.3320 -456.3821 44.6696 7.7861 19.2531 29.0828 -1662.2053 -1143.9089 -851.6820 -37.5550 -104.1927 -24.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:26,25,15,21,23,17,11,9,14,20,8,13,12,10,19,24,22,18,16,7,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s2s10;s12;s12;s3s14;s15;s4s16s17;s2;s19;s19;s5s20;s21;s6s22s23;s3;s4;s8;s8;s10;s9;s9;s11;s11;s7;s13;s13;s14;s15;s1;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2221548 0.1716555 0.1177070 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18535 LenP2D= 56680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.16D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1242.96421787720 -1243.07714213720 -0.112924260000 -1243.37605079579 -0.298908658582 -1243.39321956864 -0.017168772856 -1243.41831963707 -0.025100068427 -1243.42167198287 -0.003352345800 -1243.42178990466 -0.000117921790 -1243.42181442556 -0.000024520903 -1243.42195475061 -0.000140325050 -1243.42195482466 -0.000000074049 -1243.42195621896 -0.000001394305 -1243.42195666087 -0.000000441905 -1243.42195671396 -0.000000053091 -1243.42195671571 -0.000000001754 -1243.42195671614 -0.000000000422 -1243.42195671621 -0.000000000072 -1243.42195671620 0.000000000005 -1243.42195672 17 1.239483786279e+03 -7.939121399862e+03 2.940665111300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 2818572288 MDV= 1656375882 LenX= 1656375882 LenY= 1656279341 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.39856222e-01 9.05256772e-01 4.22757463e-01 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 8 8 8 8 8 8 7 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 1 1 1 -0.021213553 0.000559818 -0.021489519 -0.017352697 0.002570888 -0.023416958 0.029077337 -0.018585151 0.016294916 0.016650049 -0.014156883 0.029548213 0.029995772 -0.007255063 0.009080596 0.034350431 -0.005672369 0.015492357 0.006570331 -0.010473227 0.000459465 -0.007443346 -0.009758992 -0.000008996 0.004257905 0.008780118 0.001058348 0.010425224 0.000177798 -0.003191198 0.005907871 0.001216185 -0.001822278 -0.010560474 0.012961783 -0.007673115 -0.007600880 0.011146225 0.013749207 -0.004153235 0.006676771 -0.010145098 -0.003011011 0.002095535 -0.003449314 -0.021711977 0.008218978 0.007576038 -0.011451512 0.007384850 -0.012540639 0.009318063 0.000593527 -0.022940766 0.009080289 -0.000510451 0.004043828 0.003675783 -0.002549494 0.000784790 -0.009459856 0.000179250 -0.015631491 -0.011128573 0.002908580 -0.001193621 -0.011341505 0.000616777 0.001619637 -0.007646860 0.001403516 -0.010304480 0.002265029 -0.005062011 0.017383338 0.017081227 -0.008605274 -0.000110947 -0.014292327 0.001372819 -0.001852849 0.004675347 -0.003565220 -0.001608531 0.003741407 0.008632399 0.013318180 -0.011741725 0.008014191 -0.007447845 0.001511356 -0.004685155 -0.003115319 -0.004389487 0.002271736 0.006365163 -0.001282366 0.003257649 -0.005396236 -0.000441137 0.005674742 0.009806753 0.007129185 0.003847905 -0.000459779 -0.003305727 -0.004913477 0.011447262 0.000045088 -0.001572632 0.005160570 -0.002530401 0.003217477 -0.005357605 -0.005515586 -0.013950318 0.007907347 0.007219731 -0.003397382 0.000309481 -0.003483483 0.000432575 0.005653826 -0.005206792 0.001426518 -0.002177224 0.004270103 -0.000482563 -0.006107506 0.005923389 -0.003044385 0.002362685 -0.010235560 0.000799798 -0.003067998 -0.006087671 0.007700370 -0.000746849 0.001909740 -0.002921652 0.006010437 -0.000926452 0.007086538 -0.007158845 -0.004434709 -0.000595553 -0.008646526 -0.004167085 0.001646989 0.014372727 0.007035331 -0.001115051 -0.012743635 0.034350431 0.009713320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.48423200850 -1243.48425480578 -0.000022797278 -1243.48425412643 0.000000679353 -1243.48425497979 -0.000000853361 -1243.48425498988 -0.000000010098 -1243.48425499532 -0.000000005433 -1243.48425499558 -0.000000000259 -1243.48425499552 0.000000000060 -1243.48425499550 0.000000000015 -1243.48425500 9 1.237541862742e+03 -7.857930274530e+03 2.900934866632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 2818572288 MDV= 1656375882 LenX= 1656375882 LenY= 1656279341 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V -18.807256 -18.800997 -18.786405 -18.777383 -18.758745 -18.746424 -13.988035 -9.969711 -9.969332 -9.957214 -9.955113 -9.953836 -9.952804 -9.950998 -9.950257 -9.945991 -9.928765 -9.918125 -9.914935 -9.912266 -9.908155 -9.905771 -9.905399 -9.903138 -9.894098 -9.893616 -0.985439 -0.967823 -0.960842 -0.957872 -0.936501 -0.915523 -0.826513 -0.782679 -0.763243 -0.720452 -0.698356 -0.688118 -0.671432 -0.667520 -0.652893 -0.646100 -0.627799 -0.605354 -0.567993 -0.560802 -0.552704 -0.542861 -0.526303 -0.524418 -0.493228 -0.486149 -0.477299 -0.462630 -0.456655 -0.451234 -0.443262 -0.434511 -0.426899 -0.422414 -0.417036 -0.414404 -0.408403 -0.404016 -0.396988 -0.391144 -0.386030 -0.382286 -0.376855 -0.372775 -0.365513 -0.360957 -0.350098 -0.347978 -0.338329 -0.333765 -0.328456 -0.322863 -0.319474 -0.312272 -0.306872 -0.301759 -0.294902 -0.292006 -0.287734 -0.283059 -0.280440 -0.274518 -0.267908 -0.264306 -0.237510 -0.216237 -0.212768 -0.197710 -0.186296 -0.174103 -0.160455 -0.035726 -0.030365 -0.023744 -0.004296 0.015376 0.029510 0.041477 0.051818 0.057535 0.067073 0.078450 0.088554 0.092002 0.094110 0.097492 0.101756 0.109896 0.114907 0.118303 0.122202 0.124510 0.130539 0.134962 0.139648 0.142009 0.146042 0.151801 0.157974 0.162132 0.165160 0.166776 0.169099 0.169799 0.173702 0.174679 0.180996 0.182120 0.190352 0.195612 0.195962 0.202523 0.208425 0.210972 0.217202 0.226788 0.229880 0.231631 0.246572 0.249995 0.252667 0.263078 0.270431 0.272691 0.275026 0.283189 0.286103 0.292857 0.299405 0.301807 0.306748 0.312262 0.315381 0.324159 0.325861 0.327474 0.340649 0.341745 0.349451 0.360940 0.362281 0.369696 0.372278 0.374105 0.381051 0.384212 0.385358 0.391265 0.395040 0.398990 0.405253 0.410465 0.416341 0.419684 0.423166 0.425270 0.431215 0.435804 0.443135 0.451707 0.455827 0.462761 0.467377 0.473263 0.485769 0.491601 0.509823 0.515960 0.520759 0.532743 0.536676 0.547170 0.555408 0.568985 0.573852 0.578360 0.597476 0.601755 0.616137 0.627834 0.634734 0.641676 0.648241 0.667903 0.682556 0.690293 0.693825 0.714067 0.718507 0.726348 0.744330 0.751356 0.763459 0.776943 0.783613 0.797489 0.805540 0.827263 0.833305 0.846384 0.854370 0.862554 0.867438 0.881299 0.882246 0.898867 0.910794 0.925047 0.933094 0.941238 0.944963 0.965179 0.968639 0.979247 0.994795 1.003535 1.009870 1.017349 1.025023 1.043538 1.055289 1.060488 1.062609 1.068853 1.075026 1.090682 1.099460 1.105697 1.110244 1.123132 1.125208 1.135165 1.140022 1.149924 1.154910 1.164985 1.168105 1.182212 1.212298 1.218240 1.239522 1.262111 1.317430 1.325964 1.335164 1.361969 1.382261 1.407394 1.419824 1.501025 1.537192 1.567377 1.724885 1.727518 1.775466 1.788074 1.832999 1.860377 22.269111 22.293819 22.494667 22.515556 22.516522 22.535300 22.546131 22.565128 22.589908 22.596832 22.616702 22.648434 22.657784 22.663878 22.683310 22.703712 22.710556 22.793521 22.798646 31.499778 41.528397 41.530687 41.551008 41.564493 41.577666 41.597598 29.116827 29.116330 29.116535 29.117065 29.116349 29.118474 22.049323 15.956189 15.954851 15.958074 15.956374 15.956955 15.958096 15.956216 15.958949 15.957465 15.959516 15.958111 15.955471 15.954391 15.953286 15.956559 15.954724 15.955259 15.953020 15.954884 2.476372 2.599717 2.476269 2.535537 2.634173 2.554759 1.757755 1.571725 1.634050 1.574510 1.699712 1.669900 1.656250 1.703806 1.771632 1.657539 1.676728 1.645644 1.555053 1.489695 1.494559 1.651233 1.740080 1.571411 1.456208 1.434146 1.774565 1.623080 1.621630 1.359594 1.337884 1.380712 1.233627 1.317218 1.342937 1.200742 1.209766 1.300520 1.531410 1.394052 1.313205 1.428433 1.334307 1.421718 1.455332 1.261952 1.191958 1.380679 1.541164 1.401652 1.599158 1.429929 1.406590 1.657398 1.580628 1.608641 1.934542 2.150624 1.943510 1.926476 2.048499 1.582750 2.071263 2.196740 1.847179 1.478174 2.227466 1.645698 1.806106 1.717821 1.945843 1.540381 1.622778 1.533858 1.827725 1.972511 1.859380 1.574920 1.858530 1.361632 1.348129 1.545939 1.427996 1.545819 1.446909 1.231640 1.528701 1.610884 1.536882 1.455157 1.526783 1.614915 1.452174 1.508060 1.410391 1.532001 1.468673 1.482330 1.418454 1.659106 1.513959 1.574041 1.552569 1.580083 1.445234 1.437053 1.483702 1.808360 1.674784 1.654649 1.731607 1.825259 1.710099 1.866592 1.690015 1.345956 1.632381 1.328043 1.742448 1.383770 1.820847 1.480486 1.509238 1.442120 1.643742 1.658823 1.656510 1.667254 1.647883 1.704905 1.599611 1.651508 1.589986 1.475532 1.557607 1.462394 1.824122 1.563253 1.899881 1.754221 1.863185 1.859568 1.881031 1.812905 2.179445 1.919716 1.644276 1.728063 2.029422 2.081582 2.055631 1.968897 1.923471 2.151924 1.972856 2.331107 2.217641 2.234689 1.773625 1.985679 2.012940 2.158738 2.038298 1.864628 1.811287 1.890299 2.004108 1.960807 2.019754 1.857786 2.046112 2.180748 2.308632 2.271966 2.238600 2.085141 2.579091 2.446310 2.439719 2.353784 2.701669 2.451804 2.345371 2.057760 2.394394 2.520191 2.532481 2.457851 2.580752 2.353112 2.485796 2.515297 2.580552 2.588857 2.569347 2.483411 2.550337 2.582229 2.715711 2.751522 2.697276 2.645646 2.866479 2.791492 2.928860 2.940693 2.788778 2.788094 2.953942 2.842003 2.765706 2.902134 2.863275 2.912182 2.811425 2.932657 2.920080 2.832956 2.824781 2.847450 2.747478 2.647863 2.877964 2.838156 2.801649 2.772468 2.837745 2.750532 2.761486 2.742145 2.737225 2.791296 2.715100 2.767717 2.773352 2.627219 2.944797 2.876634 2.858337 2.919729 2.843169 2.999899 2.837043 2.855037 2.844007 2.977748 3.091610 3.187237 2.935222 3.070573 3.621306 3.089750 4.940756 4.960430 5.268765 5.312479 5.484478 5.444466 57.409040 57.406561 57.409040 57.391880 57.391661 57.411388 57.405200 57.404062 57.406143 57.406676 57.403525 57.378726 57.395428 57.387203 57.393553 57.397312 57.398328 57.385799 57.384473 80.072928 105.848735 105.845963 105.841428 105.842517 105.839204 105.840071 1.237541862742D+03 PT26556.400S 2017-08-31T14:53:22.000+02:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85950 0.94294 0.91165 1.19839 1.09851 1.16625 0.41857 0.29472 0.38909 1.13219 0.85948 0.93561 0.89470 1.06838 1.25506 1.15573 0.23796 0.41410 0.28675 1.13221 0.85946 0.93927 0.88470 1.19659 1.28500 0.99092 0.34750 0.44366 0.14625 1.13221 0.85945 0.93939 0.88682 1.04749 1.26207 1.16176 0.20570 0.41956 0.30761 1.13224 0.85947 0.94875 0.88418 1.18755 1.31375 0.97993 0.38992 0.51502 0.18058 1.13223 0.85948 0.94570 0.89012 1.06909 1.31632 1.09911 0.30026 0.52064 0.27196 1.15934 0.83095 0.83618 0.76792 1.13418 0.99449 0.93107 0.33310 0.17761 0.11068 1.17426 0.81418 0.73287 0.61453 0.87785 0.86835 0.91778 0.12851 0.10847 0.17170 1.17429 0.81421 0.73475 0.59919 0.91603 0.86907 0.86601 0.14682 0.09672 0.12809 1.17439 0.81396 0.74253 0.56782 0.81134 0.84133 0.91525 0.06864 0.04160 0.17964 1.17421 0.81410 0.72074 0.69746 0.87677 0.89461 0.92770 0.10288 0.16528 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1.13226 0.85948 0.94180 0.90953 1.12670 1.11102 1.22846 0.37933 0.31060 0.44884 1.13233 0.85941 0.95133 0.89994 1.10278 1.10900 1.23533 0.37314 0.31271 0.43503 1.15930 0.83112 0.82645 0.74950 1.13931 0.94186 0.97655 0.34891 0.13580 0.21129 1.17435 0.81421 0.73325 0.63164 0.92567 0.80202 0.90019 0.23858 0.05514 0.14343 1.17437 0.81426 0.73365 0.61996 0.88858 0.86874 0.85745 0.15708 0.10810 0.12768 1.17447 0.81395 0.74294 0.56205 0.81781 0.79808 0.92190 0.06246 0.03974 0.17469 1.17427 0.81413 0.72140 0.69815 0.86471 0.88825 0.91967 0.11007 0.16346 0.24096 1.17439 0.81396 0.75499 0.39769 0.87961 0.82048 0.88103 -0.11190 0.03315 -0.19493 1.17440 0.81408 0.74468 0.64437 0.92504 0.87821 0.78826 0.11342 0.14602 0.09245 1.17431 0.81396 0.74570 0.54910 0.88508 0.84338 0.91194 0.18043 0.21223 0.18985 1.17436 0.81403 0.74609 0.57379 0.87871 0.84140 0.89998 0.10708 0.23473 0.17942 1.17439 0.81390 0.76776 0.33397 0.92487 0.83185 0.79346 0.03002 0.15733 -0.02674 1.17431 0.81409 0.74669 0.52849 0.90610 0.84435 0.88760 0.14006 0.16421 0.12202 1.17439 0.81393 0.76762 0.34304 0.79268 0.82331 0.93158 0.00243 0.11676 -0.00363 1.17443 0.81402 0.77158 0.29767 0.78482 0.86652 0.88527 -0.01578 -0.05059 0.05824 1.17424 0.81407 0.74027 0.53990 0.88532 0.89913 0.88033 0.06260 0.21147 0.24784 1.17431 0.81416 0.74441 0.54436 0.92173 0.86178 0.85512 0.14131 0.14905 0.20353 1.17440 0.81396 0.76773 0.33635 0.83077 0.88384 0.82718 0.05047 0.06067 0.08532 1.17433 0.81417 0.74500 0.52375 0.89971 0.88123 0.85022 0.01474 0.20202 0.21548 1.17437 0.81402 0.76648 0.32995 0.79666 0.87341 0.88095 0.01286 0.09185 0.12513 1.17435 0.81428 0.74752 0.69755 0.86684 0.97520 0.79283 0.14514 0.20977 0.12013 1.17436 0.81428 0.74898 0.69211 0.81053 0.97805 0.84321 0.13025 0.20645 0.13704 0.51253 0.25628 0.51308 0.26371 0.51803 0.27746 0.51457 0.28545 0.51506 0.26075 0.51292 0.27851 0.51274 0.28331 0.50708 0.24841 0.51101 0.23386 0.51339 0.26784 0.51498 0.23011 0.51605 0.25244 0.47667 0.16385 0.51541 0.23917 0.51283 0.21576 0.51265 0.24472 0.51357 0.27157 0.51222 0.23522 0.51357 0.26543 0.51135 0.26116 0.51091 0.22646 0.51195 0.26353 0.51087 0.25697 0.45623 0.13514 0.48763 0.16593 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 49 50 51 O O O O O O N 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 H H H -0.457788 -0.332411 -0.278013 -0.328004 -0.448019 -0.410985 -0.320091 -0.418473 -0.349872 -0.108068 -0.595065 0.551513 -0.320936 -0.505975 -0.449587 0.199187 -0.327933 0.237887 0.413818 -0.455170 -0.409764 0.169307 -0.320650 0.134314 -0.543620 -0.535269 0.231188 0.223207 0.204505 0.199978 0.224187 0.208568 0.203949 0.244515 0.255130 0.218769 0.254913 0.231517 0.359486 0.245419 0.271411 0.242632 0.214862 0.252565 0.220997 0.227486 0.262628 0.224524 0.232162 0.408632 0.346439 0.00000 -1.33808874e-01 1.58716212e+00 -4.37823180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3401 4.0342 -1.1128 4.1986 -164.9832 -143.1155 -138.4905 -6.0958 -10.3714 9.7803 -16.1201 5.7476 10.3725 -6.0958 -10.3714 9.7803 129.8839 -72.0594 35.1038 -10.3899 84.1663 -44.6702 6.8487 -4.2979 -75.9962 -1.7269 -5787.7272 -5122.8728 -1325.2595 325.9343 -38.1337 173.3747 2.3610 -7.7577 -253.3512 -1835.7804 -1114.8087 -1021.5009 -17.1471 -116.0640 98.3060 0 -1243.484255 3.403E-9 2.393E-5 -11.9849135,4.2731915,7.711722,-4.5320949,-7.7109015,7.2713982 C01 [X(C19H25N1O6)] -0.1338089 1.5871621 -0.4378232 @ -0.000043722 -0.000020455 0.000034076 0.000035676 -0.000005454 -0.000052610 -0.000014526 -0.000034199 -0.000020011 -0.000025820 0.000011358 -0.000064181 0.000066832 0.000053581 0.000072706 -0.000027722 0.000003210 -0.000010980 -0.000003582 0.000014918 0.000017451 0.000002431 -0.000012300 -0.000006069 -0.000005323 0.000004290 -0.000006832 0.000013470 0.000038049 -0.000030628 -0.000004209 0.000002413 0.000000585 0.000004332 -0.000011452 -0.000009715 -0.000016773 0.000004606 0.000054181 -0.000001723 0.000005216 0.000001297 0.000007188 -0.000003595 0.000005182 -0.000001666 0.000032394 0.000006711 -0.000011863 0.000019165 -0.000002688 0.000077162 -0.000041725 0.000039570 -0.000019599 0.000009884 0.000026568 -0.000008533 -0.000004108 0.000011164 0.000029189 -0.000017655 -0.000007698 -0.000102912 -0.000056329 -0.000080537 -0.000035545 0.000001101 -0.000012795 0.000065807 0.000031995 0.000034458 -0.000012683 0.000019013 0.000016503 -0.000040459 0.000005614 0.000057868 0.000005038 0.000007038 -0.000010117 0.000013115 -0.000002999 -0.000000208 -0.000010317 -0.000010840 -0.000009453 0.000006557 -0.000004886 0.000009858 0.000002173 -0.000001216 -0.000004777 0.000003425 -0.000000612 0.000002312 0.000000632 -0.000001032 0.000000226 -0.000001207 -0.000009955 0.000005805 0.000000571 -0.000000055 -0.000002787 -0.000007159 -0.000003989 -0.000026728 -0.000002439 -0.000004752 0.000003906 -0.000001379 -0.000002481 0.000000600 0.000033755 0.000003075 -0.000018934 -0.000002416 -0.000007144 0.000000035 0.000001465 0.000002334 -0.000004490 0.000000686 -0.000000708 -0.000001563 0.000004174 0.000001188 -0.000001091 0.000000273 0.000000570 -0.000000140 0.000002297 -0.000004447 -0.000000534 -0.000003400 -0.000000690 -0.000001262 0.000013606 0.000015254 0.000007576 0.000011947 0.000003011 -0.000003183 0.000004328 -0.000006315 -0.000001356 -0.000004857 -0.000022381 -0.000022620 0.000003706 0.000002494 0.000005350 338.20639999999975 AuxInfo=1/0/N:26,25,15,21,23,17,11,9,14,20,8,13,12,10,19,24,22,18,16,7,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s2s10;s12;s12;s3s14;s15;s4s16s17;s2;s19;s19;s5s20;s21;s6s22s23;s3;s4;s8;s8;s10;s9;s9;s11;s11;s7;s13;s13;s14;s15;s1;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000156297 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 0 1 AuxInfo=1/0/N:26,25,15,21,23,17,11,9,14,20,8,13,12,10,19,24,22,18,16,7,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s2s10;s12;s12;s3s14;s15;s4s16s17;s2;s19;s19;s5s20;s21;s6s22s23;s3;s4;s8;s8;s10;s9;s9;s11;s11;s7;s13;s13;s14;s15;s1;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23181.inp" -scrdir="/scratch/" chk=000156297-Freq.chk nprocshared=8 mem=21GB #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 000156297 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 16 16 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000243 0.000056 0.072877 0.024188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.9692700447 310 724 310 97 97 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 51 51 51 1.00e+00 60 F C19H25NO6 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 0 0 0 338.20639999999975 AuxInfo=1/0/N:26,25,15,21,23,17,11,9,14,20,8,13,12,10,19,24,22,18,16,7,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s2s10;s12;s12;s3s14;s15;s4s16s17;s2;s19;s19;s5s20;s21;s6s22s23;s3;s4;s8;s8;s10;s9;s9;s11;s11;s7;s13;s13;s14;s15;s1;s17;s20;s21;s23;s25;s25;s25;s26;s26;s26;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2221548 0.1716555 0.1177070 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= 21321 NPrTT= 108501 LenC2= 18535 LenP2D= 56680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.16D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1243.08496211294 -1243.16996140363 -0.084999290689 -1243.42353536290 -0.253573959271 -1243.44796988400 -0.024434521099 -1243.48072606593 -0.032756181934 -1243.48403785061 -0.003311784672 -1243.48414201199 -0.000104161381 -1243.48417452812 -0.000032516136 -1243.48417878402 -0.000004255900 -1243.48414366512 0.000035118901 -1243.48414432997 -0.000000664848 -1243.48414422247 0.000000107502 -1243.48414452012 -0.000000297649 -1243.48414453300 -0.000000012880 -1243.48414453447 -0.000000001471 -1243.48414453442 0.000000000047 -1243.48414453445 -0.000000000025 -1243.48414453 17 1.237542447616e+03 -7.857931387414e+03 2.900935525219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236883. IVT= 311808 IEndB= 311808 NGot= 2818572288 MDV= 1656375366 LenX= 1656375366 LenY= 1656278825 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176940020. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.28D+02 9.63D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.94D+02 2.11D+00. 153 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 5.94D-01 6.19D-02. 153 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 2.48D-04 1.05D-03. 96 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.05D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.31D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.53D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 717 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.091 17.427 221.462 3.797 -1.145 193.925 525.452 62.915 377.381 -1.051 -19.657 375.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5621.800S 2017-08-31T15:05:26.000+02:00 -18.80726 -18.80099 -18.78639 -18.77738 -18.75874 -18.74641 -13.98802 -9.96971 -9.96933 -9.95722 -9.95509 -9.95381 -9.95281 -9.95099 -9.95025 -9.94599 -9.92876 -9.91813 -9.91493 -9.91227 -9.90816 -9.90577 -9.90541 -9.90312 -9.89407 -9.89360 -0.98544 -0.96782 -0.96083 -0.95787 -0.93650 -0.91552 -0.82651 -0.78269 -0.76323 -0.72045 -0.69836 -0.68811 -0.67143 -0.66752 -0.65289 -0.64610 -0.62780 -0.60535 -0.56799 -0.56080 -0.55271 -0.54286 -0.52630 -0.52442 -0.49323 -0.48614 -0.47729 -0.46263 -0.45665 -0.45123 -0.44326 -0.43451 -0.42690 -0.42241 -0.41703 -0.41441 -0.40840 -0.40402 -0.39698 -0.39114 -0.38603 -0.38228 -0.37685 -0.37277 -0.36551 -0.36095 -0.35010 -0.34797 -0.33833 -0.33376 -0.32845 -0.32286 -0.31947 -0.31227 -0.30687 -0.30176 -0.29490 -0.29200 -0.28773 -0.28305 -0.28044 -0.27452 -0.26790 -0.26430 -0.23750 -0.21623 -0.21276 -0.19770 -0.18629 -0.17409 -0.16045 -0.03573 -0.03036 -0.02373 -0.00428 0.01537 0.02952 0.04148 0.05182 0.05754 0.06708 0.07846 0.08855 0.09200 0.09412 0.09750 0.10175 0.10990 0.11492 0.11830 0.12221 0.12452 0.13054 0.13497 0.13965 0.14201 0.14604 0.15180 0.15797 0.16214 0.16516 0.16679 0.16910 0.16981 0.17370 0.17468 0.18100 0.18212 0.19036 0.19561 0.19597 0.20253 0.20843 0.21098 0.21720 0.22681 0.22988 0.23162 0.24657 0.25006 0.25275 0.26311 0.27045 0.27272 0.27504 0.28321 0.28614 0.29285 0.29943 0.30182 0.30678 0.31226 0.31541 0.32416 0.32584 0.32749 0.34066 0.34174 0.34944 0.36093 0.36228 0.36970 0.37228 0.37412 0.38105 0.38421 0.38539 0.39128 0.39506 0.39898 0.40527 0.41060 0.41641 0.41971 0.42321 0.42528 0.43122 0.43582 0.44313 0.45172 0.45587 0.46280 0.46739 0.47325 0.48579 0.49158 0.50984 0.51597 0.52074 0.53276 0.53671 0.54717 0.55540 0.56902 0.57383 0.57841 0.59750 0.60176 0.61611 0.62782 0.63476 0.64168 0.64822 0.66788 0.68252 0.69025 0.69382 0.71407 0.71851 0.72632 0.74433 0.75133 0.76346 0.77695 0.78360 0.79751 0.80554 0.82726 0.83330 0.84641 0.85437 0.86256 0.86744 0.88131 0.88226 0.89887 0.91080 0.92506 0.93310 0.94126 0.94498 0.96520 0.96865 0.97926 0.99482 1.00356 1.00988 1.01735 1.02505 1.04355 1.05530 1.06049 1.06263 1.06887 1.07504 1.09069 1.09943 1.10572 1.11025 1.12314 1.12520 1.13521 1.14003 1.14997 1.15491 1.16504 1.16812 1.18223 1.21228 1.21830 1.23955 1.26209 1.31745 1.32597 1.33517 1.36196 1.38226 1.40739 1.41980 1.50100 1.53718 1.56740 1.72489 1.72752 1.77547 1.78806 1.83297 1.86036 22.26913 22.29382 22.49467 22.51556 22.51652 22.53530 22.54614 22.56513 22.58992 22.59684 22.61670 22.64844 22.65780 22.66388 22.68332 22.70373 22.71056 22.79352 22.79866 31.49979 41.52840 41.53069 41.55101 41.56450 41.57767 41.59761 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 49 50 51 O O O O O O N 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 H H H -0.457828 -0.332552 -0.278005 -0.328032 -0.448096 -0.410996 -0.320066 -0.418594 -0.349831 -0.107948 -0.595080 0.551681 -0.320728 -0.506149 -0.449564 0.199149 -0.328089 0.238202 0.414099 -0.455174 -0.409591 0.169240 -0.320572 0.134178 -0.543815 -0.535278 0.231177 0.223230 0.204479 0.199984 0.224176 0.208565 0.203948 0.244501 0.255058 0.218688 0.254941 0.231501 0.359476 0.245396 0.271269 0.242598 0.214868 0.252627 0.221028 0.227534 0.262652 0.224511 0.232143 0.408644 0.346449 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 O O N C C C C C C C C C C C C C C C C C C C -0.098352 -0.332552 -0.278005 -0.328032 -0.039452 -0.064547 -0.075566 0.035813 0.074329 0.096530 -0.182568 0.551681 0.153017 -0.251209 -0.218063 0.199149 -0.082693 0.238202 0.414099 -0.183906 -0.166993 0.169240 -0.105704 0.134178 0.157375 0.184029 0.00000 1.17959308e+00 -9.39386804e-01 -6.74596890e-01 2.94090794e+02 1.74267061e+01 2.21462369e+02 3.79735202e+00 -1.14544157e+00 1.93925227e+02 -11.3892 -8.0672 -4.7329 -0.0004 0.0006 0.0006 8.8808 21.0598 42.3925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6839 20.8952 42.3861 46.3302 57.9725 80.0492 89.1005 95.8352 103.7856 114.0101 125.1825 145.7187 163.0682 169.8654 178.9547 186.4202 197.0962 206.7239 221.9380 229.1486 244.0702 274.1649 297.6982 309.2484 316.8273 317.8771 348.1884 354.9511 358.9171 362.0414 392.9146 430.8389 440.5964 441.7398 452.5562 461.2524 472.6320 490.7299 505.0233 530.7843 568.2348 576.8170 603.8590 608.0677 630.0933 640.9039 653.6463 688.1318 708.8968 727.1613 732.1690 742.8566 767.6829 777.0127 805.6398 827.1192 838.7045 844.8843 864.8665 872.9743 889.9676 908.9185 921.9102 933.4188 961.2929 972.2556 977.9574 982.0972 1000.7002 1011.9720 1046.2315 1070.1488 1085.4325 1109.5244 1115.2144 1116.5454 1127.3565 1140.9405 1144.8087 1146.8646 1153.5646 1158.6498 1159.3297 1175.4648 1206.5527 1214.1683 1218.3336 1225.5288 1236.8166 1247.1086 1259.1957 1261.1506 1280.0394 1292.8851 1310.3753 1324.0487 1342.3507 1346.4879 1357.9083 1371.7448 1382.6063 1396.5440 1405.9172 1408.7648 1416.3018 1435.9515 1444.0983 1452.2463 1462.9551 1464.6570 1469.4800 1470.3100 1471.8041 1472.4431 1475.2476 1485.8218 1503.8842 1517.3863 1595.6701 1603.7242 1612.0218 1634.4787 2881.9006 2931.6924 2960.9065 2970.6816 2977.3931 2979.4177 3012.4616 3027.7110 3042.2232 3044.2624 3048.8618 3049.7280 3073.5458 3113.1140 3128.6546 3129.1175 3142.3212 3162.2519 3166.7876 3171.0425 3172.9282 3294.4568 3440.4029 3507.8647 3575.3774 4.6287 4.7522 5.8251 5.3033 5.5457 4.4921 3.8120 3.4075 4.8418 3.6610 4.9098 3.9696 4.6306 2.9509 3.7045 3.4159 2.5097 2.8657 1.3723 5.5128 1.6852 1.8624 2.8013 3.8146 1.2878 3.3209 3.1815 4.6944 3.7591 5.7297 4.3920 2.6511 3.0934 3.3483 3.4676 1.5347 2.6810 4.8222 4.3032 4.5766 3.9689 4.0681 3.7064 3.2821 1.6121 2.3573 1.4138 4.0088 3.0493 3.1051 4.6331 4.9965 5.0534 1.5588 1.4209 1.5983 1.8245 2.5406 2.0314 3.5994 1.3302 2.3671 1.3651 2.8157 2.9116 3.0764 6.8035 2.7709 3.8667 3.0469 1.8035 2.2089 1.9945 1.5880 1.2596 1.2637 2.7500 3.1173 1.5227 1.2662 1.4813 1.4991 1.5384 1.4382 1.6348 1.5150 1.6529 1.3391 1.2927 1.6979 1.7556 2.1379 1.4648 2.5476 1.3141 1.3828 1.3689 1.3290 1.4870 1.3375 1.3699 5.3519 5.7022 2.5362 3.4412 1.1696 1.3509 1.1993 1.0563 1.0688 1.1004 1.0971 1.0681 1.0985 1.0856 1.0892 2.6617 2.8400 7.2172 6.4763 6.9684 5.8001 1.0709 1.0676 1.0332 1.0564 1.0324 1.0608 1.0850 1.0926 1.0980 1.0950 1.1049 1.1043 1.1051 1.0896 1.0931 1.0958 1.1009 1.0909 1.0938 1.0930 1.0917 1.0686 1.0741 1.0649 1.0659 0.0001 0.0012 0.0062 0.0067 0.0110 0.0170 0.0178 0.0184 0.0307 0.0280 0.0453 0.0497 0.0725 0.0502 0.0699 0.0699 0.0574 0.0722 0.0398 0.1706 0.0591 0.0825 0.1463 0.2149 0.0762 0.1977 0.2273 0.3485 0.2853 0.4425 0.3995 0.2899 0.3538 0.3850 0.4184 0.1924 0.3528 0.6842 0.6466 0.7597 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148.9050 17.6537 1.2069 11.4926 1.1271 21.2428 0.4437 21.7021 19.8725 143.1084 55.2071 64.7523 6.1911 13.5994 1.9396 14.7132 3.8058 38.5903 39.6624 39.7520 56.0418 7.5514 35.8992 1.3235 9.6970 0.3321 21.9425 0.1136 33.4738 1.3620 48.0501 12.8074 60.8467 27.9107 12.3423 43.8135 87.3215 39.7718 15.6893 0.6589 1.0680 84.1865 56.2448 17.8478 191.3694 97.8670 64.5452 120.4603 15.0570 73.7405 41.6653 130.6741 4.4199 46.5766 47.8117 63.8831 69.0352 11.1656 24.2515 13.6827 2.0509 24.7483 6.5612 15.1741 19.2796 48.9680 4.5923 38.7936 21.8595 38.5836 12.5637 14.3427 23.4069 24.4131 12.5606 10.4937 26.6471 23.5690 10.4645 58.0702 6.4520 95.6491 153.1267 31.7782 52.9485 10.6475 18.6221 140.4968 100.3669 49.9172 24.5886 48.4202 55.6989 35.8561 20.6468 11.3350 46.7024 40.0606 41.1583 44.9724 24.8804 29.9851 0.8266 6.6679 13.7176 4.0530 2.9650 3.2337 601.4825 0.3586 29.3274 29.7612 8 8 8 8 8 8 7 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 1 1 1 0.02 -0.02 0.15 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