Gaussian 09 GINC-KIMIK2031 CBGUSER 000085807 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:15,16,9,12,17,7,3,10,2,6,5,11,14,13,4,8,1/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3/rA:45OCCC3CC3CC3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3s4;s2;s5;s4;s7;s8;s8;s10;s1s11;s13;s13;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6657.inp" -scrdir="/scratch/" chk=000085807.chk nprocshared=4 mem=7GB #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 000085807 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 16 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 14 17 4 7 18 19 5 6 20 21 6 9 8 22 23 24 10 25 26 11 12 27 28 29 13 30 14 31 32 33 34 15 16 35 36 37 38 39 40 41 42 43 44 45 1.4223 1.4208 1.5145 1.5352 1.0974 1.0986 1.5328 1.5037 1.0957 1.0977 1.3476 1.5087 1.513 1.0974 1.0986 1.0896 1.5034 1.0978 1.0927 1.3469 1.5065 1.095 1.0957 1.0922 1.3466 1.0895 1.4949 1.0889 1.0921 1.0948 1.0958 1.502 1.506 1.097 1.0947 1.0947 1.095 1.0947 1.0945 1.0964 1.0922 1.0943 1.0944 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 7 7 18 5 5 5 6 6 20 2 2 6 3 3 3 8 8 22 3 3 4 2 2 2 10 10 25 5 5 11 4 4 4 27 27 28 7 7 13 8 8 14 8 8 8 32 32 33 10 10 15 1 1 1 11 11 35 13 13 13 37 37 38 13 13 13 40 40 41 1 1 1 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 18 19 18 19 19 6 20 21 20 21 21 6 9 9 8 22 23 22 23 23 4 24 24 10 25 26 25 26 26 11 12 12 27 28 29 28 29 29 13 30 30 14 31 31 32 33 34 33 34 34 15 16 16 11 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.4972 114.179 109.2801 109.1541 109.3078 109.1676 105.382 111.2694 111.0873 109.8348 110.9077 108.2372 105.2918 125.2363 115.1538 119.5672 112.0235 110.991 109.0901 109.6748 109.3066 105.536 128.7385 114.1567 117.1045 112.8229 107.8959 109.8362 107.0926 113.3627 105.3735 124.5344 115.163 120.2931 109.9552 109.8316 114.4513 108.0776 108.0713 106.2155 128.2611 114.5425 117.1954 127.1937 117.6946 115.0987 114.4972 110.0625 109.954 108.1392 105.9071 108.0228 125.4682 120.3885 114.1427 108.5956 109.4291 110.7488 108.5325 112.4872 106.9846 110.4889 111.5147 110.4139 107.7533 108.7757 107.7884 110.1802 110.0735 113.9734 107.8585 109.0571 105.4381 110.5083 110.5488 108.3546 110.1714 108.5875 108.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 14 14 14 7 7 18 18 19 19 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 20 20 21 21 2 2 9 9 2 2 2 6 6 6 3 3 22 22 23 23 2 2 25 25 26 26 5 5 12 12 5 5 5 11 11 11 7 7 30 30 8 8 8 31 31 31 10 10 10 16 16 16 10 10 10 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 35 36 43 44 45 6 9 6 9 6 9 10 25 26 10 25 26 10 25 26 8 22 23 8 22 23 8 22 23 4 24 4 24 4 24 3 24 3 24 27 28 29 27 28 29 11 12 11 12 11 12 13 30 13 30 13 30 14 31 14 31 32 33 34 32 33 34 15 16 15 16 1 35 36 1 35 36 37 38 39 37 38 39 40 41 42 40 41 42 -179.996 -61.6838 56.0176 -61.5151 60.7201 179.6254 -94.7167 87.6845 142.5297 -35.0691 27.7593 -149.8395 66.0297 -175.8718 -61.5005 -171.2317 -53.1332 61.238 -56.4388 61.6596 176.0309 176.3498 53.3798 -62.4924 52.2565 -70.7135 173.4143 -63.8209 173.2091 57.3369 -90.493 89.7223 33.7019 -146.0828 148.7343 -31.0504 -177.5103 2.2689 -0.0093 179.7699 68.6982 -50.1103 -169.4567 -109.0469 132.1446 12.7981 93.1259 -87.9929 -143.1627 35.7185 -27.9069 150.9744 -121.0463 59.3193 120.3857 -59.2487 4.6029 -175.0315 178.8298 0.2114 0.0025 -178.6159 -165.751 72.2004 -46.682 13.1816 -108.867 132.2507 179.9986 -0.295 -0.3753 179.3311 -91.5364 149.5857 31.4077 87.1128 -31.7652 -149.9432 -118.3264 1.4879 121.2963 61.9512 -178.2345 -58.4262 -95.8313 145.342 27.1346 83.9067 -34.92 -153.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10870 LenP2D= 33889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.55D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00093 0.00118 0.00187 0.00319 0.00357 0.00491 0.00605 0.00652 0.00699 0.00774 0.01224 0.01333 0.01397 0.01413 0.01477 0.01600 0.01749 0.01864 0.02761 0.02823 0.03121 0.04029 0.04121 0.04253 0.04405 0.05410 0.05473 0.05509 0.05518 0.06655 0.06852 0.06904 0.06926 0.07065 0.07212 0.07239 0.07264 0.07339 0.07391 0.08898 0.09212 0.09382 0.09441 0.10098 0.10579 0.11460 0.12754 0.12916 0.12938 0.12999 0.13822 0.15548 0.15804 0.15863 0.15942 0.15981 0.15990 0.15998 0.16001 0.16004 0.16007 0.16014 0.16027 0.16054 0.16103 0.16126 0.16155 0.16220 0.16329 0.20894 0.21311 0.21972 0.22040 0.22180 0.22388 0.23044 0.23435 0.23804 0.24856 0.25062 0.25236 0.25492 0.27599 0.28512 0.28784 0.29693 0.31032 0.31455 0.31610 0.31913 0.32053 0.32155 0.32540 0.32841 0.33205 0.33843 0.33866 0.33906 0.33943 0.33995 0.34043 0.34084 0.34102 0.34160 0.34175 0.34198 0.34241 0.34252 0.34266 0.34281 0.34299 0.34322 0.34347 0.34428 0.34475 0.34552 0.34632 0.34659 0.34849 0.34884 0.34929 0.35280 0.36169 0.39174 0.42496 0.55762 0.56617 0.59000 RFO step: Lambda=-8.15193125D-09. 1 2 3 0.00227431 0.00000260 0.00000000 0.00000118 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.78861 2.75961 2.88339 2.96642 2.09795 2.09204 2.95595 2.86185 2.08825 2.09694 2.57908 2.87155 2.88000 2.09849 2.09175 2.08272 2.86228 2.09636 2.08896 2.57744 2.87249 2.09459 2.09401 2.08299 2.57823 2.08316 2.84347 2.07764 2.08440 2.09354 2.09205 2.87430 2.86981 2.11057 2.10032 2.09533 2.08634 2.09479 2.09454 2.09519 2.08244 2.10133 2.10204 2.08165 1.95150 1.98366 1.91371 1.91956 1.88494 1.89046 1.86763 1.94778 1.91504 1.88110 1.94144 1.91326 1.86229 2.09949 2.00859 2.17504 1.98796 1.87968 1.89389 1.91614 1.91707 1.86475 2.24368 1.99691 2.04205 1.96776 1.87863 1.91026 1.90208 1.94503 1.85545 2.09609 2.01724 2.16983 1.92912 1.93771 1.97473 1.85773 1.88120 1.87842 2.23928 1.99773 2.04580 2.23111 2.07296 1.97896 1.96821 1.94392 1.92496 1.87311 1.88639 1.86296 2.11000 2.17506 1.99809 1.87697 1.89661 1.92229 1.92728 1.96285 1.87722 1.93592 1.95197 1.94077 1.88554 1.85972 1.88634 1.93309 1.92444 1.97470 1.86032 1.88697 1.87986 1.95163 1.94834 1.85563 1.89351 1.90626 1.90768 -3.03509 -0.94861 1.10360 -1.08431 1.04071 3.11974 -1.78370 1.34656 2.38816 -0.76476 0.33903 -2.81388 1.27513 -2.90976 -0.90024 -2.88067 -0.78239 1.22714 -0.86372 1.23457 -3.03909 -3.04869 1.10500 -0.90761 1.07438 -1.05511 -3.06772 -0.94708 -3.07658 1.19401 -1.99533 1.10952 0.14979 -3.02855 2.20520 -0.97314 3.09677 -0.00727 -0.03236 -3.13640 1.12120 -0.93625 -3.05044 -2.03227 2.19346 0.07927 2.01590 -1.11888 -2.15804 0.99037 -0.11244 3.03597 -1.87978 1.23147 2.31864 -0.85328 0.27643 -2.89550 -3.11111 0.01024 0.02304 -3.13880 -2.86894 1.30703 -0.75819 0.27980 -1.82742 2.39055 3.11780 -0.01463 0.00726 -3.12517 -2.36623 1.85013 -0.24691 0.79469 -1.27213 2.91402 -2.08658 0.01969 2.13036 1.04672 -3.13019 -1.01952 -2.13861 2.08971 -0.01673 1.01162 -1.04324 3.13351 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00005 0.00001 0.00003 -0.00001 0.00012 0.00009 0.00003 0.00000 0.00025 0.00025 0.00022 0.00034 0.00034 0.00031 -0.00012 -0.00003 -0.00008 0.00001 0.00045 0.00043 0.00043 0.00048 0.00046 0.00045 0.00062 0.00058 0.00063 0.00054 0.00050 0.00055 -0.00016 -0.00015 -0.00019 -0.00007 -0.00007 -0.00010 -0.00003 -0.00005 0.00002 -0.00011 0.00002 0.00001 -0.00010 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00005 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00006 -0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00005 0.00004 -0.00002 -0.00005 0.00000 -0.00004 0.00012 -0.00008 -0.00001 -0.00005 -0.00001 0.00001 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0.00051 0.00050 0.00124 0.00117 0.00125 0.00107 0.00101 0.00109 -0.00068 -0.00070 -0.00072 -0.00050 -0.00053 -0.00054 2.78858 2.75955 2.88342 2.96631 2.09797 2.09205 2.95585 2.86187 2.08825 2.09696 2.57907 2.87158 2.88003 2.09850 2.09177 2.08273 2.86233 2.09637 2.08898 2.57744 2.87250 2.09460 2.09399 2.08299 2.57822 2.08317 2.84350 2.07765 2.08440 2.09355 2.09203 2.87431 2.86983 2.11057 2.10033 2.09536 2.08634 2.09478 2.09453 2.09520 2.08244 2.10135 2.10206 2.08165 1.95153 1.98367 1.91370 1.91954 1.88498 1.89048 1.86759 1.94776 1.91501 1.88112 1.94147 1.91330 1.86224 2.09947 2.00858 2.17508 1.98799 1.87967 1.89396 1.91611 1.91701 1.86476 2.24372 1.99687 2.04206 1.96775 1.87868 1.91030 1.90206 1.94498 1.85545 2.09604 2.01737 2.16975 1.92911 1.93766 1.97471 1.85774 1.88119 1.87850 2.23928 1.99770 2.04583 2.23108 2.07300 1.97896 1.96809 1.94393 1.92501 1.87310 1.88644 1.86299 2.10998 2.17505 1.99812 1.87696 1.89664 1.92226 1.92731 1.96284 1.87722 1.93590 1.95197 1.94082 1.88550 1.85970 1.88638 1.93308 1.92446 1.97468 1.86034 1.88696 1.87988 1.95166 1.94836 1.85561 1.89346 1.90627 1.90769 -3.03431 -0.94779 1.10442 -1.08446 1.04052 3.11956 -1.78340 1.34696 2.38841 -0.76442 0.33935 -2.81348 1.27490 -2.91001 -0.90044 -2.88089 -0.78261 1.22696 -0.86394 1.23434 -3.03928 -3.05012 1.10360 -0.90904 1.07294 -1.05652 -3.06916 -0.94846 -3.07792 1.19263 -1.99727 1.10765 0.14783 -3.03043 2.20322 -0.97504 3.09676 -0.00735 -0.03247 -3.13658 1.12226 -0.93516 -3.04941 -2.03111 2.19465 0.08040 2.01560 -1.11896 -2.15835 0.99027 -0.11280 3.03582 -1.87977 1.23145 2.31862 -0.85335 0.27646 -2.89551 -3.11113 0.01033 0.02279 -3.13894 -2.86805 1.30800 -0.75728 0.28091 -1.82623 2.39167 3.11758 -0.01466 0.00708 -3.12517 -2.36559 1.85074 -0.24630 0.79524 -1.27162 2.91452 -2.08534 0.02086 2.13161 1.04780 -3.12918 -1.01843 -2.13929 2.08901 -0.01744 1.01111 -1.04377 3.13296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.009788 0.002274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.838901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 14 17 4 7 18 19 5 6 20 21 6 9 8 22 23 24 10 25 26 11 12 27 28 29 13 30 14 31 32 33 34 15 16 35 36 37 38 39 40 41 42 43 44 45 1.4757 1.4603 1.5258 1.5698 1.1102 1.1071 1.5642 1.5144 1.1051 1.1097 1.3648 1.5196 1.524 1.1105 1.1069 1.1021 1.5147 1.1093 1.1054 1.3639 1.5201 1.1084 1.1081 1.1023 1.3643 1.1024 1.5047 1.0994 1.103 1.1079 1.1071 1.521 1.5186 1.1169 1.1114 1.1088 1.104 1.1085 1.1084 1.1087 1.102 1.112 1.1123 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 7 7 18 5 5 5 6 6 20 2 2 6 3 3 3 8 8 22 3 3 4 2 2 2 10 10 25 5 5 11 4 4 4 27 27 28 7 7 13 8 8 14 8 8 8 32 32 33 10 10 15 1 1 1 11 11 35 13 13 13 37 37 38 13 13 13 40 40 41 1 1 1 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 18 19 18 19 19 6 20 21 20 21 21 6 9 9 8 22 23 22 23 23 4 24 24 10 25 26 25 26 26 11 12 12 27 28 29 28 29 29 13 30 30 14 31 31 32 33 34 33 34 34 15 16 16 11 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.8128 113.6555 109.6475 109.9829 107.9989 108.3154 107.0073 111.5995 109.7235 107.779 111.2364 109.6216 106.7012 120.292 115.0837 124.6208 113.9017 107.6977 108.512 109.7865 109.8402 106.8425 128.5534 114.4147 117.001 112.7444 107.6377 109.4496 108.9811 111.4422 106.3096 120.097 115.5795 124.3223 110.5304 111.0225 113.1435 106.4398 107.785 107.6254 128.3013 114.4616 117.2159 127.8331 118.7719 113.3862 112.77 111.3784 110.2923 107.3211 108.0824 106.7397 120.8943 124.6216 114.4823 107.5423 108.6677 110.1388 110.425 112.4632 107.5568 110.9202 111.8395 111.1981 108.0336 106.5543 108.0793 110.758 110.2625 113.1423 106.5885 108.1155 107.7082 111.8201 111.6315 106.3196 108.4904 109.2209 109.3023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 14 14 14 7 7 18 18 19 19 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 20 20 21 21 2 2 9 9 2 2 2 6 6 6 3 3 22 22 23 23 2 2 25 25 26 26 5 5 12 12 5 5 5 11 11 11 7 7 30 30 8 8 8 31 31 31 10 10 10 16 16 16 10 10 10 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 11 35 36 43 44 45 6 9 6 9 6 9 10 25 26 10 25 26 10 25 26 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:15,16,9,12,17,7,3,10,2,6,5,11,14,13,4,8,1/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3/rA:45OCCC3CC3CC3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3s4;s2;s5;s4;s7;s8;s8;s10;s1s11;s13;s13;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.348789 0.000000 5.689881 3.975555 0.000000 7.973693 1.514454 2.571615 0.000000 4.592723 4.756221 1.532810 3.405663 0.000000 7.004723 2.542556 1.503688 1.347607 2.506549 0.000000 9.674609 1.535201 4.831942 2.560271 5.195687 3.457935 0.000000 3.267746 6.175238 2.525480 4.746442 1.513019 3.853982 6.670779 0.000000 7.974552 2.551895 3.036230 1.508717 3.690379 2.469568 3.380165 4.755491 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2.591210 5.346270 3.501584 0.000000 3.614868 6.305089 2.588675 4.991971 1.524029 3.915891 6.838752 0.000000 8.939305 2.569645 3.172908 1.519556 4.226102 2.555040 3.304660 5.355724 0.000000 9.144937 2.568428 4.831442 3.228990 4.902569 3.612955 1.514652 6.393197 4.196773 0.000000 2.404215 7.247359 3.600884 6.043173 2.503537 4.829506 7.788760 1.363922 6.586949 7.178430 0.000000 4.330273 6.859478 3.183029 5.410875 2.575594 4.597360 7.390863 1.520055 5.344676 7.157285 2.551241 0.000000 8.440291 3.604023 4.824490 3.785036 4.497827 3.948651 2.591759 5.870432 4.550186 1.364339 6.641687 6.597276 0.000000 1.475667 8.708024 4.933246 7.453411 3.948753 6.255461 9.274070 2.577211 7.882527 8.670008 1.504702 3.144768 8.081278 0.000000 7.972905 4.855324 5.482454 4.983755 4.792238 4.804966 3.966110 6.010081 5.885613 2.511163 6.507850 6.938740 1.521016 7.877064 0.000000 8.396788 4.133557 4.828756 3.940485 4.442769 4.248642 3.166576 5.647686 4.203846 2.553830 6.604133 6.049009 1.518640 7.958135 2.556215 0.000000 1.460322 10.941306 7.303746 9.766384 6.183404 8.543600 11.389914 4.896351 10.249461 10.604878 3.724875 5.369545 9.891007 2.431375 9.398116 9.807446 0.000000 10.467360 1.110189 4.684179 2.167900 5.745279 3.312775 2.184876 7.141005 2.716457 3.486844 8.131538 7.562351 4.568421 9.557403 5.883078 4.968831 11.847872 0.000000 9.434019 1.107061 4.130618 2.169850 4.969104 2.622980 2.186768 6.433795 3.490264 2.722995 7.205880 7.191200 3.870432 8.673088 4.866697 4.717702 10.834165 1.782437 0.000000 6.426874 4.282899 1.105052 2.769991 2.198780 2.174162 5.158053 2.858152 2.771577 5.352492 4.064482 2.880671 5.302977 5.235775 6.121823 5.015244 7.651352 4.832056 4.677795 0.000000 5.828847 4.582730 1.109652 3.323965 2.176723 2.157186 5.657188 2.773309 3.973623 5.641145 3.480545 3.465076 5.740601 4.683206 6.285599 5.882766 7.041398 5.217537 4.551080 1.776866 0.000000 5.332337 4.702203 2.176245 3.544043 1.110473 2.794974 4.908971 2.168323 3.957994 4.423704 3.244569 2.816879 3.805484 4.612013 4.186850 3.492390 6.725487 5.621119 5.002771 2.508052 3.080117 0.000000 4.695082 4.881250 2.184381 3.921962 1.106908 2.716825 5.322099 2.166337 4.832879 4.645876 2.590395 3.512318 4.279806 4.091919 4.307629 4.566496 6.127678 5.869553 4.780563 3.098264 2.546537 1.780645 0.000000 7.158241 2.656090 2.210875 2.107878 2.881693 1.102126 3.585768 4.271694 3.525421 3.417577 4.926357 5.232241 3.875508 6.381287 4.495502 4.542495 8.539542 3.563321 2.316868 3.120950 2.531191 3.256476 2.603903 0.000000 10.970923 2.179471 5.871356 3.505416 6.413117 4.452556 1.109348 7.916700 4.158700 2.148922 8.830401 8.490833 3.343471 10.323751 4.587830 4.026175 12.419224 2.388906 2.562928 6.184026 6.602793 6.005595 6.322920 4.419932 0.000000 10.124686 2.200396 5.017888 2.780660 5.478893 3.852780 1.105431 6.892666 2.967719 2.177224 7.964734 7.235358 2.779773 9.409273 4.285316 2.791551 11.552905 2.581117 3.097600 5.104314 5.935073 4.879532 5.646842 4.206142 1.772398 0.000000 9.792088 2.875605 3.897283 2.172327 5.141904 3.252572 3.814891 6.203560 1.108411 4.938659 7.411070 6.123318 5.478381 8.660447 6.850508 5.206854 11.064794 2.586485 3.756029 3.436228 4.495653 4.993142 5.734734 4.147682 4.458459 3.520887 0.000000 9.446432 2.803323 3.976274 2.178310 4.750731 3.306915 2.992841 5.906663 1.108102 3.942947 7.169081 5.840861 4.191011 8.477154 5.625562 3.626057 10.780392 2.935385 3.863174 3.587648 4.897486 4.235234 5.337288 4.185648 3.807019 2.317173 1.775293 0.000000 8.280545 3.533397 2.772571 2.200155 3.772908 2.731692 4.236693 4.666215 1.102269 4.906811 5.960735 4.430517 5.016750 7.152531 6.229230 4.477187 9.531074 3.777266 4.345827 2.046777 3.582104 3.533939 4.581435 3.821452 5.170400 3.853548 1.786039 1.783975 0.000000 9.329257 2.963420 5.271593 3.812140 5.332320 3.996243 2.211822 6.821297 4.993864 1.102361 7.444029 7.754866 2.110049 8.936647 2.669331 3.526026 10.782552 3.854837 2.691657 5.949415 5.926751 5.024064 4.866298 3.496435 2.482147 3.116066 5.650583 4.884132 5.724078 0.000000 2.588679 7.093967 3.788164 6.057063 2.680968 4.767076 7.610686 2.124287 6.833646 6.868136 1.099442 3.533820 6.390173 2.187738 6.092482 6.594854 3.961785 8.034298 6.900643 4.499067 3.605162 3.477402 2.292018 4.615354 8.596586 7.925586 7.664486 7.418513 6.362816 6.980384 0.000000 3.900664 7.957059 4.243389 6.513520 3.521775 5.676426 8.453637 2.196600 6.415382 8.156882 2.734546 1.103018 7.511942 2.771382 7.731036 6.918958 4.721015 8.665196 8.271438 3.956847 4.405769 3.751208 4.332367 6.258189 9.557628 8.278822 7.174489 6.878399 5.468342 8.740379 3.820665 0.000000 5.074911 6.727477 3.021529 5.220766 2.980059 4.478426 7.449987 2.183032 5.025946 7.420719 3.189818 1.107854 7.038173 3.725431 7.548816 6.515245 6.022386 7.302521 7.081327 2.478818 3.133722 3.364600 3.968075 5.214716 8.522323 7.292083 5.643966 5.659327 4.047057 8.022378 4.121591 1.780905 0.000000 5.064043 6.587413 3.362006 5.168440 2.731115 4.577669 6.937896 2.168730 4.922761 6.737343 3.346961 1.107066 6.080298 4.054853 6.519420 5.323281 6.145148 7.280334 7.058618 2.912416 3.947095 2.521074 3.742962 5.316611 8.043234 6.643991 5.774998 5.234066 4.002413 7.454893 4.225665 1.788931 1.777482 0.000000 2.116610 9.044145 5.219674 7.793563 4.501628 6.549640 9.764775 3.215000 8.262437 9.235924 2.164364 3.756868 8.779677 1.116864 8.621702 8.748541 2.632459 9.837594 8.933667 5.539402 4.735339 5.324468 4.600062 6.628622 10.787219 9.964860 8.940215 8.966993 7.541826 9.436827 2.631569 3.427540 4.057667 4.786178 0.000000 2.131260 9.068725 5.221154 7.722993 4.287311 6.634366 9.606828 2.778508 7.942944 9.090047 2.185734 2.770556 8.438450 1.111441 8.337808 8.116928 2.723454 9.871437 9.159300 5.297545 5.075472 4.797274 4.672605 6.925429 10.687953 9.618573 8.710373 8.490414 7.103665 9.473542 3.112823 2.052817 3.361781 3.636912 1.797660 0.000000 6.896857 5.249383 5.026024 5.072779 4.079743 4.638921 4.610046 5.145695 5.956754 3.238920 5.544815 6.133696 2.178836 6.863532 1.108802 2.834393 8.312355 6.328137 5.248113 5.695585 5.787726 3.511393 3.556321 4.359297 5.380206 4.880793 6.983884 5.815578 6.114829 3.433989 5.135476 6.850203 6.835155 5.781717 7.646669 7.331329 0.000000 8.296197 4.944076 5.843644 5.280474 5.253190 5.033207 4.148354 6.508124 6.379424 2.636390 6.869946 7.583967 2.186735 8.250514 1.104044 3.514555 9.713741 5.963861 4.719471 6.611138 6.514277 4.843154 4.585674 4.494255 4.604495 4.709812 7.265222 6.221038 6.814590 2.318164 6.299878 8.390814 8.147175 7.285420 8.905045 8.830023 1.790614 0.000000 8.572246 5.723438 6.450366 5.898258 5.677549 5.822422 4.635963 6.795518 6.654496 3.255800 7.284257 7.630186 2.182117 8.582339 1.108514 2.826760 9.959230 6.692213 5.817051 7.008620 7.299726 4.959470 5.257353 5.580576 5.147760 4.803910 7.626947 6.249108 6.987100 3.462974 6.909956 8.355683 8.309235 7.114880 9.399929 8.983773 1.777261 1.790899 0.000000 8.975284 5.104938 5.884261 5.017507 5.372482 5.355603 3.950250 6.463044 5.174805 3.286997 7.368836 6.801207 2.174383 8.654957 2.815841 1.108385 10.353737 5.878517 5.688075 6.032003 6.942349 4.365450 5.473697 5.617159 4.637866 3.488981 6.142925 4.469057 5.428172 4.176574 7.365814 7.582549 7.349324 5.997646 9.516172 8.768687 3.182778 3.827359 2.633234 0.000000 7.396171 4.558388 4.268341 4.003859 3.639765 4.030298 3.911144 4.695476 4.224728 3.266672 5.656657 5.059364 2.168359 6.955691 2.822085 1.108726 8.785572 5.450528 5.099507 4.428640 5.324937 2.599516 3.869709 4.402802 4.887438 3.581326 5.308776 3.821796 4.231064 4.152803 5.737684 5.877701 5.621502 4.324812 7.790487 7.065979 2.648298 3.834477 3.183585 1.777492 0.000000 8.973371 3.681203 4.763772 3.481155 4.699312 4.103804 2.763163 5.923438 3.440082 2.729142 7.020081 6.139880 2.199102 8.375164 3.523530 1.101978 10.372165 4.341404 4.477049 4.764790 5.842577 3.785668 4.996608 4.588282 3.625783 2.065908 4.369393 2.685632 3.805054 3.820226 7.108277 7.068192 6.441865 5.366035 9.108446 8.462319 3.850782 4.368646 3.842942 1.789534 1.785187 0.000000 2.139200 11.340118 7.606198 10.084393 6.506851 8.930612 11.772228 5.104026 10.410997 11.054572 4.131210 5.261828 10.286287 2.736066 9.878371 10.042230 1.111977 12.214345 11.331882 7.802527 7.406541 6.958912 6.623653 9.053292 12.833131 11.836863 11.219131 10.907196 9.609003 11.330219 4.610285 4.433107 5.905986 5.983357 3.027961 2.556693 8.790137 10.297099 10.395187 10.551468 8.977541 10.553153 0.000000 2.137166 11.199194 7.502160 10.023131 6.551214 8.755243 11.779219 5.273106 10.546281 11.054679 4.048837 5.775688 10.453531 2.713614 10.009738 10.450398 1.112349 12.065123 11.028146 7.871232 7.078665 7.233655 6.469994 8.713347 12.790874 12.000141 11.287803 11.170746 9.833945 11.178219 4.220169 5.170894 6.261407 6.673229 2.429122 3.120307 8.950830 10.249907 10.651070 11.074675 9.455082 10.967231 1.805096 0.000000 2.061556 11.534888 8.060530 10.437615 6.838286 9.210086 11.885416 5.663173 10.991664 10.987009 4.462551 6.238933 10.215154 3.356264 9.569126 10.188045 1.101560 12.488271 11.387833 8.479490 7.846381 7.312180 6.661169 9.123752 12.891406 12.077284 11.851811 11.470183 10.323038 11.110560 4.515985 5.622112 6.974017 6.928126 3.627227 3.708261 8.471990 9.844050 10.054136 10.658071 9.186566 10.842718 1.804559 1.805774 0.000000 0.6701184 0.1586558 0.1405437 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10796 LenP2D= 33602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.51D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -700.206413643686 -700.360363615473 -0.153949971788 -700.649804045844 -0.289440430371 -700.651520380303 -0.001716334458 -700.657501498670 -0.005981118367 -700.657647518416 -0.000146019747 -700.657680289620 -0.000032771204 -700.657782775051 -0.000102485431 -700.657782732532 0.000000042519 -700.657783235986 -0.000000503453 -700.657783380396 -0.000000144411 -700.657783393155 -0.000000012758 -700.657783393362 -0.000000000207 -700.657783393392 -0.000000000031 -700.657783393380 0.000000000013 -700.657783393 15 6.978364930484e+02 -4.000606823655e+03 1.415890147446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22084994e-01 -4.78378663e-01 -1.22057092e-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 8 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 1 1 1 0.011701699 0.025860825 -0.012227645 -0.007641494 -0.003607563 0.010085066 0.008440066 -0.005825510 0.000422550 -0.004816401 -0.010195380 -0.013431821 -0.012897128 0.009105877 0.004898948 0.004430205 0.003709958 0.018012018 0.005056384 0.004923594 0.001321750 -0.004426836 -0.001323752 -0.017361248 0.003516444 0.002300775 -0.004356991 0.002704246 -0.002174321 0.008839513 0.003521278 0.003865850 0.015093037 0.002029241 -0.000939157 -0.004626701 -0.004285316 -0.001972854 -0.014594223 0.013024878 -0.012264744 0.011427119 0.005787263 -0.005531404 0.008241633 -0.008293514 0.003238703 -0.003052188 -0.010675290 0.006654715 -0.003797004 0.003250955 -0.005385690 -0.004568690 0.001159273 0.002101892 0.006553677 -0.002142776 -0.004354843 -0.006007543 -0.004498766 0.001619368 0.004410314 0.004051561 -0.002343395 -0.004960183 0.002222106 0.003630464 0.005086373 0.002920348 0.004082232 0.007347283 0.008928189 -0.002396023 0.000704490 -0.002905389 0.002526707 -0.007313119 0.002852033 -0.008130868 -0.002712650 0.005741423 0.000626385 -0.007294297 -0.006639994 0.000231050 0.001024218 0.001657028 -0.001322783 0.009138987 0.001575252 0.005186791 0.006240482 -0.006277057 0.000331075 0.001693033 0.002710042 -0.008769809 -0.003014171 0.005324249 0.000957386 -0.005434725 -0.006201736 -0.002756630 0.010463225 -0.002380896 -0.009729276 -0.007268694 -0.007559589 0.002873121 -0.001813663 0.001481769 0.000417456 0.006770511 0.000764341 0.008182147 -0.003331535 0.004724751 0.004118224 -0.006694244 -0.004937910 0.005997923 -0.002322097 0.003318107 -0.006461571 -0.002055313 -0.006816143 -0.009493274 -0.005552380 -0.009305663 -0.002979181 0.008469949 -0.000191232 0.005415511 -0.002453050 0.025860825 0.006784796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.675726633768 -700.675797004047 -0.000070370279 -700.675947478832 -0.000150474785 -700.675944098337 0.000003380494 -700.675948918579 -0.000004820242 -700.675948900219 0.000000018360 -700.675948932731 -0.000000032512 -700.675948933830 -0.000000001099 -700.675948934015 -0.000000000184 -700.675948934078 -0.000000000063 -700.675948934 10 6.967921554885e+02 -3.967550221902e+03 1.399968202649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752593 -9.937690 -9.929242 -9.905434 -9.898481 -9.896743 -9.890371 -9.890055 -9.889979 -9.889156 -9.887953 -9.886515 -9.884047 -9.882156 -9.881539 -9.880922 -9.879340 -0.919930 -0.742800 -0.733763 -0.718149 -0.686532 -0.664473 -0.648848 -0.614826 -0.612946 -0.606220 -0.596777 -0.568582 -0.542707 -0.520556 -0.464757 -0.455779 -0.452207 -0.426972 -0.419226 -0.414246 -0.404870 -0.397153 -0.392533 -0.385413 -0.376888 -0.371713 -0.369683 -0.363255 -0.356866 -0.345723 -0.340791 -0.335925 -0.330502 -0.329049 -0.320943 -0.318577 -0.314625 -0.311250 -0.304083 -0.298062 -0.289097 -0.281217 -0.271868 -0.268433 -0.256229 -0.207601 -0.195002 -0.192428 -0.188179 -0.014794 -0.005378 0.006521 0.066150 0.071058 0.083150 0.086475 0.100435 0.102525 0.110547 0.114091 0.116851 0.119157 0.125712 0.127236 0.132436 0.136389 0.139447 0.143548 0.144594 0.157774 0.158895 0.167000 0.170817 0.172068 0.174648 0.176956 0.181736 0.184699 0.186276 0.187750 0.197480 0.199234 0.204590 0.210040 0.215203 0.217527 0.223188 0.227948 0.233155 0.236324 0.238078 0.248844 0.254292 0.265258 0.269838 0.277309 0.281340 0.287943 0.291678 0.300304 0.308336 0.311832 0.320705 0.324791 0.334185 0.336018 0.339740 0.341727 0.350877 0.359264 0.363490 0.373222 0.375093 0.380209 0.388699 0.391349 0.404566 0.405955 0.417620 0.421271 0.428662 0.447721 0.450946 0.463560 0.468868 0.477777 0.492499 0.502866 0.507444 0.515120 0.528324 0.533776 0.536049 0.543316 0.581681 0.590233 0.611227 0.621278 0.634390 0.645853 0.670040 0.692566 0.722142 0.736438 0.755105 0.773419 0.829942 0.841538 0.859789 0.875730 0.881319 0.899910 0.908917 0.924193 0.936787 0.954468 0.968515 0.978571 0.990546 1.005962 1.012412 1.020236 1.026762 1.038975 1.050191 1.063262 1.079605 1.084247 1.088021 1.101755 1.112680 1.116792 1.126812 1.138882 1.156095 1.171874 1.180823 1.194982 1.212038 1.216836 1.236356 1.283330 1.286637 1.320745 1.329737 1.336731 1.352364 1.373564 1.404405 1.428038 1.480306 1.712692 22.383675 22.414020 22.463720 22.516690 22.585864 22.596224 22.618203 22.625633 22.638275 22.649737 22.665823 22.687266 22.695534 22.753490 22.753906 22.765687 41.525780 29.118623 15.959025 15.958903 15.957318 15.958116 15.957248 15.957921 15.957700 15.956738 15.957559 15.956017 15.955046 15.956024 15.955753 15.956145 15.956333 15.956488 2.485403 1.404307 1.427708 1.471245 1.428361 1.472128 1.464254 1.351255 1.415641 1.457045 1.539778 1.516471 1.509250 1.444117 1.235144 1.176987 1.268953 1.250603 1.051342 1.240014 1.080171 1.049584 1.062225 1.079280 0.997956 1.082737 0.963716 1.030042 1.150342 1.123290 1.089547 1.189683 1.006230 1.120590 1.139209 1.226576 1.137833 1.225813 1.231709 1.268067 1.320294 1.242599 1.280620 1.419086 2.044035 1.362260 1.677006 1.479376 1.275234 1.500868 1.431274 1.411488 1.430221 1.075866 1.133777 1.025293 1.331971 1.154726 1.030334 1.206040 1.026876 0.943328 1.119645 1.028568 1.033789 1.090489 1.031959 1.116636 0.989927 1.113731 1.101189 1.047413 1.130446 1.097694 1.099486 1.009198 1.158073 1.093074 1.231869 1.278687 1.284983 1.183208 1.298542 1.512076 1.163683 1.282082 1.327668 1.238311 1.291528 1.325708 1.146682 1.296257 1.263291 1.497129 1.327551 1.610787 1.367894 1.363562 1.317547 1.606482 1.454080 1.373010 1.620497 1.504931 1.582709 1.779567 1.458073 1.652664 1.736277 1.489451 1.663939 1.929782 1.645987 1.838404 2.014001 2.061768 1.559722 1.854316 1.696495 1.874518 1.850824 2.086899 1.844335 1.781045 1.763975 2.133878 2.176423 2.136122 2.413484 1.927017 1.837904 2.056738 1.844842 2.275268 2.102264 1.757149 2.827920 2.757588 2.853326 2.272389 1.967563 1.850878 2.076532 2.077367 2.487726 2.146364 2.542082 2.712708 2.971446 3.040300 2.800695 2.986362 2.909605 3.096265 2.987769 2.957039 2.889300 2.714404 2.897307 2.761475 3.017614 3.070623 2.824063 2.829598 2.894129 2.648164 2.645031 2.591551 2.666150 2.611872 2.706431 2.597881 2.630907 2.667281 2.675632 2.682652 2.654166 2.647905 2.607801 2.704955 2.701607 2.740739 2.726736 2.667488 2.682545 2.823637 2.764459 2.844526 2.780113 2.876973 2.834004 5.052471 57.412295 57.407517 57.407108 57.389728 57.409104 57.402151 57.387623 57.384448 57.387112 57.401212 57.398161 57.385732 57.387104 57.394593 57.396289 57.397584 105.847991 6.967921554885D+02 PT6866S 2017-06-14T03:29:43.000+02:00 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 O 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 H H H -0.238579 -0.551050 -0.509285 0.437221 -0.543364 -0.320687 -0.472635 0.473368 -0.855497 -0.295510 -0.359250 -0.850923 0.385113 -0.374931 -0.804485 -0.808093 -0.508422 0.203608 0.220409 0.226203 0.225700 0.218060 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1.17441 0.81404 0.75001 0.52826 0.88477 0.82265 0.89033 0.05399 0.23865 0.20574 1.17420 0.81430 0.72267 0.73347 0.92870 0.91170 0.88792 0.24870 0.21929 0.18402 1.17449 0.81412 0.75846 0.36497 0.80372 0.86156 0.87466 0.11735 -0.02253 -0.15129 1.17442 0.81415 0.74442 0.63797 0.89757 0.74767 0.94401 0.10172 0.06579 0.19755 1.17423 0.81432 0.72546 0.72633 0.91342 0.88877 0.91702 0.22233 0.17267 0.23467 1.17422 0.81428 0.72345 0.73450 0.91705 0.92464 0.88113 0.22670 0.22908 0.16645 1.17437 0.81435 0.74835 0.65656 0.71497 0.96411 0.94967 0.05854 0.22175 0.19626 0.51246 0.29766 0.51451 0.27008 0.51726 0.27127 0.51090 0.27771 0.51114 0.28346 0.51442 0.26552 0.51616 0.26961 0.51246 0.28213 0.51604 0.28218 0.50817 0.26499 0.50961 0.27261 0.51302 0.26216 0.51681 0.27178 0.51344 0.24688 0.51220 0.26674 0.50799 0.25999 0.50901 0.26814 0.51110 0.29739 0.51605 0.28753 0.50743 0.27365 0.51166 0.26273 0.50794 0.27812 0.50786 0.27506 0.50764 0.27520 0.51344 0.26370 0.51277 0.29003 0.51219 0.29022 0.51412 0.25242 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 O 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 H H H -0.272022 -0.522964 -0.471781 0.420737 -0.532787 -0.303951 -0.471490 0.465285 -0.831349 -0.294712 -0.362840 -0.824986 0.404505 -0.325256 -0.789210 -0.791505 -0.498933 0.189884 0.215416 0.211467 0.211393 0.205402 0.220068 0.214232 0.205409 0.201778 0.226837 0.217784 0.224828 0.211416 0.239679 0.221056 0.232014 0.222849 0.191511 0.196417 0.218920 0.225618 0.213932 0.217078 0.217161 0.222860 0.197195 0.197593 0.233460 0.00000 -2.51250118e-01 -6.01982617e-01 -3.41925567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6386 -1.5301 -0.8691 1.8720 -94.1914 -109.9936 -104.6764 3.6227 0.9432 1.5857 8.7624 -7.0398 -1.7226 3.6227 0.9432 1.5857 -130.3526 -2.3426 12.6749 11.2289 -27.5233 5.4902 5.2835 1.4484 -3.8190 2.1236 -7139.0702 -1792.4042 -658.5623 29.2921 71.8446 205.8344 -44.4090 102.1054 -51.5316 -1685.7085 -1445.5079 -412.9978 -9.1835 15.3854 86.0670 0 -700.6759489 9.029E-9 6.894E-6 6.5146112,-5.2338942,-1.280717,2.6934075,0.7012289,1.1789531 C01 [X(C16H28O1)] -0.2512501 -0.6019826 -0.3419256 @ -0.000009986 -0.000014288 -0.000022710 0.000001929 0.000019593 -0.000001333 -0.000006562 0.000018739 -0.000004299 -0.000005018 0.000002238 -0.000001343 0.000014144 -0.000013713 0.000012494 0.000006327 0.000004575 0.000013484 -0.000007500 -0.000011164 0.000011423 0.000000021 0.000001123 -0.000022882 0.000002866 -0.000005920 0.000003686 -0.000011820 0.000003487 0.000007744 0.000009062 0.000000028 0.000005824 0.000003089 -0.000003191 -0.000002704 0.000006007 0.000001693 -0.000012564 -0.000007657 0.000014330 0.000009272 0.000012018 0.000005620 0.000000151 0.000001161 0.000001788 -0.000001409 0.000018602 0.000003835 -0.000001538 0.000003220 0.000001156 0.000006233 -0.000000603 0.000004632 0.000005407 -0.000001383 -0.000004432 0.000003879 0.000001116 0.000000458 0.000004813 0.000000311 0.000000099 0.000000090 -0.000006158 0.000004488 -0.000000783 0.000000048 0.000002426 0.000002021 0.000000595 0.000003291 0.000007090 0.000001713 0.000002345 0.000001018 0.000001724 -0.000000926 0.000007913 0.000002418 -0.000001475 0.000010946 0.000001627 -0.000000741 0.000007323 -0.000000042 0.000006498 -0.000001480 -0.000003469 -0.000001270 -0.000001985 0.000000245 -0.000002860 0.000002202 -0.000000741 -0.000006159 0.000003094 -0.000000023 -0.000008798 0.000003912 -0.000005311 -0.000002509 -0.000003505 0.000001476 -0.000004194 -0.000006938 -0.000007871 -0.000000931 -0.000000270 -0.000000903 0.000005363 -0.000006684 -0.000010773 0.000000146 -0.000009677 -0.000001030 -0.000003729 -0.000000248 -0.000000188 -0.000005443 -0.000002329 0.000005497 -0.000002067 -0.000000023 -0.000004025 -0.000005717 -0.000008781 -0.000004053 -0.000005207 -0.000006946 -0.000000099 -0.000003222 -0.000009587 208.17059999999992 AuxInfo=1/0/N:15,16,9,12,17,7,3,10,2,6,5,11,14,13,4,8,1/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3/rA:45OCCC3CC3CC3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3s4;s2;s5;s4;s7;s8;s8;s10;s1s11;s13;s13;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000085807 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:15,16,9,12,17,7,3,10,2,6,5,11,14,13,4,8,1/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3/rA:45OCCC3CC3CC3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3s4;s2;s5;s4;s7;s8;s8;s10;s1s11;s13;s13;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23465.inp" -scrdir="/scratch/" chk=000085807-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085807 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 16 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000259 0.000070 0.111357 0.025807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.329703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.1139110483 226 520 226 66 66 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 45 45 45 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 0 208.17059999999992 AuxInfo=1/0/N:15,16,9,12,17,7,3,10,2,6,5,11,14,13,4,8,1/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3/rA:45OCCC3CC3CC3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3s4;s2;s5;s4;s7;s8;s8;s10;s1s11;s13;s13;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.535881 0.000000 6.003033 3.966338 0.000000 8.397330 1.525826 2.594703 0.000000 4.798798 4.847743 1.564223 3.630654 0.000000 7.179095 2.508305 1.514427 1.364792 2.546437 0.000000 9.945763 1.569762 4.855039 2.591210 5.346270 3.501585 0.000000 3.614868 6.305090 2.588675 4.991971 1.524030 3.915891 6.838752 0.000000 8.939305 2.569646 3.172908 1.519556 4.226102 2.555040 3.304660 5.355724 0.000000 9.144936 2.568427 4.831442 3.228989 4.902568 3.612955 1.514653 6.393197 4.196773 0.000000 2.404215 7.247360 3.600884 6.043173 2.503537 4.829506 7.788760 1.363922 6.586948 7.178429 0.000000 4.330272 6.859479 3.183029 5.410875 2.575594 4.597360 7.390863 1.520054 5.344677 7.157285 2.551240 0.000000 8.440291 3.604023 4.824491 3.785036 4.497827 3.948651 2.591759 5.870432 4.550185 1.364339 6.641687 6.597276 0.000000 1.475667 8.708024 4.933245 7.453412 3.948753 6.255461 9.274071 2.577211 7.882527 8.670007 1.504702 3.144768 8.081277 0.000000 7.972905 4.855324 5.482454 4.983754 4.792238 4.804965 3.966110 6.010081 5.885613 2.511163 6.507849 6.938740 1.521017 7.877063 0.000000 8.396787 4.133558 4.828757 3.940485 4.442769 4.248643 3.166577 5.647686 4.203846 2.553831 6.604132 6.049008 1.518640 7.958134 2.556216 0.000000 1.460322 10.941307 7.303746 9.766384 6.183404 8.543600 11.389915 4.896350 10.249461 10.604878 3.724875 5.369544 9.891007 2.431375 9.398115 9.807445 0.000000 10.467359 1.110188 4.684179 2.167899 5.745279 3.312774 2.184875 7.141005 2.716456 3.486843 8.131538 7.562351 4.568420 9.557403 5.883077 4.968831 11.847872 0.000000 9.434018 1.107061 4.130618 2.169850 4.969103 2.622979 2.186768 6.433795 3.490264 2.722995 7.205879 7.191199 3.870432 8.673088 4.866697 4.717702 10.834165 1.782437 0.000000 6.426874 4.282900 1.105052 2.769991 2.198780 2.174162 5.158053 2.858151 2.771577 5.352491 4.064482 2.880671 5.302977 5.235775 6.121823 5.015243 7.651352 4.832056 4.677794 0.000000 5.828847 4.582731 1.109651 3.323965 2.176723 2.157186 5.657188 2.773309 3.973623 5.641145 3.480545 3.465075 5.740601 4.683205 6.285598 5.882766 7.041397 5.217537 4.551079 1.776866 0.000000 5.332337 4.702204 2.176245 3.544043 1.110473 2.794974 4.908971 2.168323 3.957994 4.423704 3.244569 2.816879 3.805484 4.612013 4.186849 3.492390 6.725487 5.621118 5.002771 2.508052 3.080117 0.000000 4.695082 4.881250 2.184381 3.921962 1.106908 2.716825 5.322099 2.166337 4.832878 4.645875 2.590395 3.512318 4.279806 4.091919 4.307628 4.566496 6.127678 5.869553 4.780562 3.098264 2.546536 1.780645 0.000000 7.158241 2.656091 2.210875 2.107878 2.881693 1.102126 3.585769 4.271695 3.525421 3.417577 4.926356 5.232240 3.875508 6.381287 4.495502 4.542495 8.539542 3.563321 2.316868 3.120950 2.531191 3.256476 2.603903 0.000000 10.970923 2.179470 5.871356 3.505416 6.413117 4.452555 1.109348 7.916700 4.158699 2.148921 8.830401 8.490833 3.343471 10.323751 4.587829 4.026175 12.419223 2.388906 2.562928 6.184026 6.602793 6.005595 6.322920 4.419932 0.000000 10.124685 2.200396 5.017887 2.780660 5.478892 3.852779 1.105431 6.892666 2.967718 2.177224 7.964733 7.235357 2.779772 9.409273 4.285316 2.791552 11.552905 2.581116 3.097600 5.104313 5.935072 4.879532 5.646841 4.206141 1.772398 0.000000 9.792088 2.875604 3.897283 2.172327 5.141904 3.252571 3.814890 6.203559 1.108411 4.938658 7.411070 6.123319 5.478380 8.660447 6.850507 5.206854 11.064794 2.586484 3.756028 3.436228 4.495653 4.993141 5.734733 4.147681 4.458458 3.520885 0.000000 9.446432 2.803323 3.976275 2.178310 4.750731 3.306915 2.992841 5.906664 1.108102 3.942946 7.169081 5.840862 4.191010 8.477154 5.625561 3.626056 10.780392 2.935384 3.863174 3.587648 4.897486 4.235234 5.337288 4.185648 3.807018 2.317172 1.775293 0.000000 8.280544 3.533397 2.772571 2.200155 3.772907 2.731691 4.236694 4.666215 1.102269 4.906811 5.960735 4.430518 5.016750 7.152531 6.229230 4.477187 9.531073 3.777266 4.345827 2.046776 3.582104 3.533939 4.581434 3.821451 5.170400 3.853547 1.786040 1.783975 0.000000 9.329257 2.963420 5.271593 3.812140 5.332319 3.996243 2.211823 6.821297 4.993864 1.102361 7.444029 7.754867 2.110050 8.936647 2.669330 3.526026 10.782552 3.854836 2.691657 5.949415 5.926752 5.024064 4.866298 3.496436 2.482147 3.116066 5.650582 4.884131 5.724078 0.000000 2.588679 7.093968 3.788164 6.057063 2.680969 4.767076 7.610687 2.124287 6.833645 6.868135 1.099441 3.533819 6.390174 2.187737 6.092481 6.594854 3.961785 8.034298 6.900643 4.499067 3.605161 3.477403 2.292019 4.615354 8.596585 7.925586 7.664486 7.418512 6.362815 6.980385 0.000000 3.900664 7.957060 4.243390 6.513521 3.521776 5.676426 8.453638 2.196600 6.415383 8.156882 2.734546 1.103018 7.511942 2.771382 7.731036 6.918958 4.721015 8.665196 8.271439 3.956847 4.405769 3.751209 4.332368 6.258189 9.557628 8.278822 7.174489 6.878400 5.468342 8.740379 3.820665 0.000000 5.074911 6.727477 3.021529 5.220766 2.980060 4.478426 7.449987 2.183032 5.025946 7.420718 3.189818 1.107854 7.038173 3.725431 7.548815 6.515244 6.022386 7.302521 7.081326 2.478818 3.133721 3.364600 3.968075 5.214716 8.522322 7.292082 5.643966 5.659327 4.047057 8.022378 4.121591 1.780906 0.000000 5.064043 6.587414 3.362006 5.168440 2.731116 4.577670 6.937897 2.168730 4.922761 6.737343 3.346961 1.107067 6.080298 4.054852 6.519420 5.323281 6.145147 7.280334 7.058618 2.912415 3.947094 2.521074 3.742962 5.316611 8.043234 6.643991 5.774999 5.234067 4.002413 7.454893 4.225665 1.788931 1.777481 0.000000 2.116610 9.044146 5.219674 7.793563 4.501628 6.549640 9.764776 3.215000 8.262437 9.235924 2.164365 3.756867 8.779677 1.116864 8.621702 8.748541 2.632459 9.837594 8.933667 5.539402 4.735338 5.324468 4.600063 6.628622 10.787219 9.964859 8.940215 8.966993 7.541825 9.436827 2.631569 3.427540 4.057668 4.786178 0.000000 2.131260 9.068725 5.221154 7.722993 4.287312 6.634367 9.606829 2.778508 7.942944 9.090047 2.185734 2.770556 8.438450 1.111441 8.337808 8.116928 2.723453 9.871437 9.159300 5.297545 5.075472 4.797275 4.672605 6.925429 10.687953 9.618573 8.710373 8.490414 7.103665 9.473542 3.112822 2.052817 3.361782 3.636912 1.797660 0.000000 6.896856 5.249384 5.026024 5.072779 4.079742 4.638921 4.610047 5.145694 5.956753 3.238920 5.544814 6.133695 2.178837 6.863531 1.108802 2.834393 8.312355 6.328137 5.248113 5.695585 5.787725 3.511392 3.556321 4.359297 5.380206 4.880793 6.983884 5.815578 6.114829 3.433989 5.135476 6.850203 6.835154 5.781717 7.646668 7.331329 0.000000 8.296197 4.944076 5.843644 5.280473 5.253189 5.033207 4.148355 6.508123 6.379423 2.636390 6.869945 7.583966 2.186735 8.250514 1.104043 3.514555 9.713740 5.963860 4.719471 6.611137 6.514277 4.843153 4.585673 4.494254 4.604494 4.709812 7.265221 6.221037 6.814589 2.318163 6.299878 8.390813 8.147175 7.285420 8.905045 8.830023 1.790614 0.000000 8.572246 5.723439 6.450366 5.898258 5.677549 5.822422 4.635964 6.795519 6.654496 3.255800 7.284257 7.630186 2.182117 8.582339 1.108515 2.826760 9.959230 6.692213 5.817051 7.008619 7.299726 4.959470 5.257353 5.580577 5.147760 4.803910 7.626946 6.249107 6.987100 3.462974 6.909957 8.355683 8.309235 7.114881 9.399929 8.983773 1.777262 1.790899 0.000000 8.975284 5.104938 5.884262 5.017508 5.372482 5.355603 3.950251 6.463044 5.174805 3.286998 7.368836 6.801207 2.174383 8.654957 2.815841 1.108385 10.353736 5.878516 5.688076 6.032002 6.942349 4.365450 5.473696 5.617159 4.637866 3.488982 6.142925 4.469057 5.428172 4.176574 7.365815 7.582549 7.349323 5.997646 9.516172 8.768688 3.182778 3.827359 2.633233 0.000000 7.396171 4.558388 4.268342 4.003858 3.639765 4.030297 3.911144 4.695476 4.224728 3.266671 5.656657 5.059364 2.168359 6.955691 2.822085 1.108725 8.785572 5.450527 5.099507 4.428639 5.324937 2.599515 3.869709 4.402802 4.887437 3.581326 5.308775 3.821796 4.231064 4.152803 5.737684 5.877702 5.621502 4.324812 7.790487 7.065980 2.648298 3.834477 3.183585 1.777492 0.000000 8.973371 3.681203 4.763772 3.481155 4.699311 4.103804 2.763163 5.923437 3.440081 2.729142 7.020080 6.139880 2.199102 8.375164 3.523530 1.101978 10.372164 4.341403 4.477049 4.764789 5.842577 3.785667 4.996607 4.588281 3.625783 2.065908 4.369392 2.685631 3.805054 3.820226 7.108277 7.068192 6.441864 5.366035 9.108446 8.462319 3.850782 4.368646 3.842942 1.789534 1.785186 0.000000 2.139201 11.340119 7.606198 10.084393 6.506852 8.930613 11.772229 5.104027 10.410997 11.054572 4.131211 5.261828 10.286287 2.736066 9.878371 10.042230 1.111976 12.214345 11.331882 7.802527 7.406541 6.958913 6.623654 9.053292 12.833131 11.836863 11.219132 10.907197 9.609003 11.330220 4.610285 4.433107 5.905986 5.983357 3.027962 2.556693 8.790137 10.297099 10.395188 10.551468 8.977541 10.553152 0.000000 2.137166 11.199194 7.502160 10.023131 6.551214 8.755243 11.779220 5.273106 10.546281 11.054678 4.048837 5.775687 10.453531 2.713614 10.009737 10.450398 1.112349 12.065123 11.028146 7.871232 7.078665 7.233655 6.469994 8.713346 12.790874 12.000140 11.287802 11.170746 9.833945 11.178219 4.220168 5.170893 6.261407 6.673229 2.429123 3.120306 8.950829 10.249906 10.651070 11.074675 9.455082 10.967230 1.805096 0.000000 2.061556 11.534889 8.060530 10.437615 6.838286 9.210086 11.885417 5.663173 10.991663 10.987009 4.462551 6.238932 10.215154 3.356264 9.569126 10.188044 1.101561 12.488271 11.387832 8.479490 7.846381 7.312180 6.661169 9.123752 12.891405 12.077283 11.851811 11.470183 10.323038 11.110560 4.515985 5.622112 6.974017 6.928126 3.627227 3.708261 8.471989 9.844050 10.054136 10.658071 9.186566 10.842718 1.804559 1.805774 0.000000 C16H28O 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 0 208.17059999999992 AuxInfo=1/0/N:15,16,9,12,17,7,3,10,2,6,5,11,14,13,4,8,1/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3/rA:45OCCC3CC3CC3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3s4;s2;s5;s4;s7;s8;s8;s10;s1s11;s13;s13;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6701185 0.1586558 0.1405437 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= 12561 NPrTT= 61866 LenC2= 10796 LenP2D= 33602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.51D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -700.258736090027 -700.399430732720 -0.140694642693 -700.667456861026 -0.268026128306 -700.668820684602 -0.001363823576 -700.675689915139 -0.006869230537 -700.675831613923 -0.000141698784 -700.675865357809 -0.000033743886 -700.675867751754 -0.000002393945 -700.675966312508 -0.000098560754 -700.675966281936 0.000000030572 -700.675966679080 -0.000000397144 -700.675966830848 -0.000000151768 -700.675966833913 -0.000000003065 -700.675966834283 -0.000000000370 -700.675966834340 -0.000000000056 -700.675966834344 -0.000000000004 -700.675966834 16 6.967921688783e+02 -3.967550336054e+03 1.399968289293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 402653184 MDV= 73478495 LenX= 73478495 LenY= 73426978 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861171. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.85D+02 6.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.21D+01 2.17D+00. 135 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.32D-01 2.57D-02. 135 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.90D-05 3.64D-04. 53 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.56D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.01D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 596 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.772 22.870 164.086 -4.111 -4.832 152.324 348.943 49.850 258.406 -15.743 -9.752 272.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3083S 2017-06-14T03:42:55.000+02:00 -18.75259 -9.93769 -9.92925 -9.90544 -9.89845 -9.89676 -9.89038 -9.89005 -9.88997 -9.88916 -9.88796 -9.88652 -9.88404 -9.88216 -9.88153 -9.88090 -9.87934 -0.91993 -0.74280 -0.73376 -0.71814 -0.68653 -0.66447 -0.64885 -0.61482 -0.61295 -0.60622 -0.59678 -0.56858 -0.54271 -0.52055 -0.46476 -0.45578 -0.45220 -0.42698 -0.41923 -0.41425 -0.40487 -0.39715 -0.39253 -0.38541 -0.37689 -0.37171 -0.36968 -0.36326 -0.35686 -0.34572 -0.34079 -0.33593 -0.33050 -0.32905 -0.32094 -0.31858 -0.31462 -0.31125 -0.30408 -0.29806 -0.28910 -0.28122 -0.27186 -0.26843 -0.25623 -0.20760 -0.19500 -0.19242 -0.18817 -0.01480 -0.00538 0.00653 0.06615 0.07106 0.08316 0.08648 0.10043 0.10253 0.11055 0.11408 0.11686 0.11916 0.12571 0.12723 0.13245 0.13639 0.13945 0.14356 0.14458 0.15778 0.15891 0.16701 0.17081 0.17207 0.17465 0.17696 0.18174 0.18469 0.18627 0.18776 0.19748 0.19922 0.20460 0.21004 0.21521 0.21753 0.22318 0.22795 0.23316 0.23632 0.23809 0.24884 0.25429 0.26526 0.26984 0.27731 0.28133 0.28796 0.29168 0.30031 0.30833 0.31182 0.32071 0.32480 0.33420 0.33604 0.33974 0.34174 0.35088 0.35926 0.36350 0.37322 0.37508 0.38024 0.38870 0.39135 0.40456 0.40597 0.41765 0.42129 0.42866 0.44772 0.45096 0.46358 0.46886 0.47776 0.49249 0.50285 0.50745 0.51511 0.52835 0.53377 0.53604 0.54332 0.58170 0.59022 0.61123 0.62127 0.63440 0.64585 0.67005 0.69259 0.72213 0.73642 0.75511 0.77341 0.82994 0.84154 0.85979 0.87573 0.88129 0.89990 0.90890 0.92419 0.93678 0.95446 0.96851 0.97855 0.99053 1.00595 1.01242 1.02024 1.02677 1.03897 1.05018 1.06325 1.07960 1.08424 1.08801 1.10175 1.11268 1.11679 1.12681 1.13887 1.15609 1.17187 1.18083 1.19497 1.21203 1.21683 1.23635 1.28333 1.28665 1.32074 1.32974 1.33672 1.35236 1.37356 1.40439 1.42804 1.48032 1.71268 22.38367 22.41403 22.46371 22.51669 22.58586 22.59622 22.61820 22.62564 22.63828 22.64974 22.66583 22.68727 22.69554 22.75348 22.75392 22.76568 41.52578 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 O 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 H H H -0.272044 -0.522923 -0.471510 0.420653 -0.532691 -0.304012 -0.471723 0.465047 -0.831400 -0.294751 -0.362746 -0.824899 0.404882 -0.325205 -0.789354 -0.791510 -0.498893 0.189913 0.215443 0.211385 0.211366 0.205365 0.220049 0.214273 0.205445 0.201853 0.226836 0.217792 0.224815 0.211415 0.239650 0.221058 0.232009 0.222860 0.191489 0.196395 0.218916 0.225627 0.213943 0.217026 0.217091 0.222858 0.197174 0.197582 0.233450 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 O C C C C C C C C C C C C C C C C -0.272044 -0.117567 -0.048759 0.420653 -0.107277 -0.089738 -0.064425 0.465047 -0.161956 -0.083336 -0.123096 -0.148972 0.404882 0.062679 -0.130868 -0.134535 0.129314 0.00000 2.00262989e-01 -6.45621138e-01 2.92481207e-01 2.33771580e+02 2.28700035e+01 1.64086185e+02 -4.11074318e+00 -4.83196360e+00 1.52323710e+02 -14.4233 -9.0410 -6.8257 -0.0008 -0.0005 0.0004 7.3947 15.0694 25.5893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5075 14.5829 24.2426 28.9460 34.2502 41.9821 52.7532 58.0973 79.2016 83.4062 102.1978 118.6570 140.8455 146.8294 174.4648 188.5626 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