Gaussian 09 GINC-KIMIK2103 CBGUSER 000160477 EM64L-G09RevD.01 5-Sep-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 336.21039999999977 0 1 AuxInfo=1/0/N:25,26,18,22,23,24,15,17,10,16,12,9,20,13,19,21,8,7,11,14,3,5,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1/rA:42OOO1OOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s11;s2s9;s1s12;s9;s14;s13;s12;s5s15;s4s16;s6s17s19;s18s20;s16;s4s23;s5;s6;s7;s8;s10;s10;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12779.inp" -scrdir="/scratch/" chk=000160477.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 000160477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 22 23 23 24 25 25 25 26 26 26 8 14 10 13 11 20 24 19 25 21 26 8 9 11 27 10 28 13 15 29 30 12 14 18 17 16 19 31 20 23 21 32 22 33 21 22 34 24 35 36 37 38 39 40 41 42 1.4339 1.3678 1.4318 1.3711 1.2271 1.3626 1.358 1.3625 1.4262 1.3617 1.4265 1.5289 1.5119 1.5135 1.0992 1.524 1.0987 1.4041 1.4035 1.0955 1.0968 1.4783 1.4027 1.4012 1.3988 1.4084 1.3965 1.0867 1.391 1.4218 1.3924 1.0877 1.3978 1.0876 1.3913 1.3926 1.0836 1.3752 1.0808 1.0802 1.0945 1.0946 1.0935 1.0946 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 20 19 21 8 8 8 9 9 11 1 1 1 7 7 10 7 7 13 2 2 2 8 8 29 3 3 7 11 11 14 2 2 9 1 1 12 9 9 19 14 14 20 13 13 21 12 12 22 5 5 15 4 4 16 6 6 17 18 18 20 16 16 24 4 4 23 5 5 5 37 37 38 6 6 6 40 40 41 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 13 24 25 26 9 11 27 11 27 27 7 10 28 10 28 28 13 15 15 8 29 30 29 30 30 7 12 12 14 18 18 9 17 17 12 16 16 19 31 31 20 23 23 21 32 32 22 33 33 15 21 21 16 22 22 17 19 19 20 34 34 24 35 35 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.8055 115.599 106.9017 117.0151 117.0489 110.8617 109.0074 107.6491 114.7465 107.2534 107.0125 112.6845 107.0361 108.2113 108.8205 110.7178 109.2619 120.0514 121.5934 118.294 112.4025 106.3121 108.8891 109.7715 111.5801 107.6431 122.3049 120.5277 117.1577 118.9959 119.7166 121.2766 123.9208 115.4095 120.656 123.2063 118.4343 118.3377 120.9069 120.5079 118.5851 118.6828 135.7273 105.589 120.1959 119.9805 119.8217 121.0275 120.8505 118.1205 119.3815 120.5143 120.1042 110.3359 125.5121 124.152 119.5469 120.6666 119.7849 116.5079 121.5925 121.8972 106.4702 127.5064 126.0233 110.7031 115.5933 133.7035 110.6227 110.4962 108.2526 110.0926 108.6504 108.6629 110.6235 110.4943 108.2515 110.0991 108.6437 108.6651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 13 13 13 10 10 24 24 20 20 25 25 19 19 19 26 26 21 21 21 9 9 9 11 11 11 27 27 27 8 8 11 11 27 27 8 8 9 9 27 27 1 1 1 7 7 7 28 28 28 7 7 15 15 7 7 13 13 3 3 7 7 11 11 18 18 11 11 14 14 2 2 9 9 1 1 12 12 9 9 31 31 14 14 23 23 14 14 20 20 13 13 32 32 12 12 33 33 5 5 15 15 4 4 16 16 16 16 35 35 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 8 8 8 14 14 10 10 10 13 13 20 20 24 24 19 19 25 25 25 21 21 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 7 10 28 12 16 8 29 30 9 17 16 22 23 36 15 21 37 38 39 17 19 40 41 42 1 10 28 1 10 28 1 10 28 13 15 13 15 13 15 3 12 3 12 3 12 2 29 30 2 29 30 2 29 30 2 17 2 17 19 31 19 31 14 18 14 18 1 16 1 16 22 33 22 33 21 32 21 32 20 23 20 23 5 21 5 21 4 22 4 22 24 35 24 35 6 19 6 19 20 34 20 34 6 17 6 17 18 34 18 34 4 36 4 36 54.3836 173.973 -68.3794 -25.6714 156.0508 -45.1047 -165.2282 79.056 14.6203 -166.7176 0.05 -179.8827 -0.0648 -179.9965 90.0821 -90.0065 60.8008 -61.3764 179.7415 89.5388 -89.9966 60.543 -61.6417 179.4753 72.346 -46.2048 -166.3057 -54.8888 -173.4396 66.4595 -170.6318 70.8173 -49.2836 18.5624 -164.3315 142.5797 -40.3142 -98.7023 78.4038 -152.6437 28.4844 82.3607 -96.5112 -36.4924 144.6357 -60.4361 57.6635 176.9073 61.6083 179.7079 -61.0483 -177.3934 -59.2939 59.9499 -1.2929 -179.888 -178.4935 2.9114 -179.509 0.3415 -2.3537 177.4968 179.0339 -2.1512 -2.073 176.7418 -0.8804 177.399 -179.6761 -1.3967 -178.2416 1.309 0.5455 -179.9039 179.5689 0.0634 -1.7217 178.7728 179.656 -0.7466 1.2931 -179.1095 -179.4961 0.5921 0.6506 -179.2612 179.691 -0.3752 -0.0172 179.9166 -179.6552 0.2731 -0.0219 179.9063 -179.6428 -0.1032 -0.1365 179.4031 0.3922 179.8374 -179.1703 0.2748 0.2877 -179.2466 -179.8015 0.6641 179.446 0.0027 -0.4777 -179.921 0.0542 179.969 -179.8755 0.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 15040 LenP2D= 47280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.00743 0.00861 0.01062 0.01343 0.01364 0.01480 0.01726 0.01746 0.01808 0.01962 0.02048 0.02055 0.02066 0.02091 0.02096 0.02096 0.02122 0.02136 0.02149 0.02154 0.02171 0.02185 0.02194 0.02254 0.02296 0.02379 0.03008 0.03186 0.03837 0.04535 0.04688 0.05225 0.05666 0.05959 0.06583 0.08126 0.10198 0.10235 0.10720 0.10782 0.10871 0.11526 0.11858 0.14309 0.15649 0.15747 0.15885 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16026 0.16085 0.16584 0.19981 0.21152 0.21674 0.22612 0.22864 0.23350 0.23889 0.24362 0.24501 0.24662 0.24900 0.24985 0.24987 0.25001 0.25078 0.25389 0.27196 0.28339 0.28955 0.30332 0.30810 0.32674 0.33778 0.33850 0.34058 0.34176 0.34274 0.34285 0.34291 0.34415 0.34432 0.34886 0.35086 0.35129 0.35274 0.35607 0.35911 0.35990 0.37467 0.38376 0.39165 0.40033 0.40441 0.40886 0.41495 0.41620 0.41901 0.42584 0.44575 0.44757 0.45312 0.45676 0.46113 0.46371 0.47562 0.48034 0.49146 0.49368 0.51587 0.52238 0.52275 0.52883 0.90848 RFO step: Lambda=-4.97968012D-07. 1 2 3 0.00247365 0.00000278 0.00000000 0.00000203 0.00000050 0.00000050 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 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 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 2.81913 2.62760 2.77732 2.66742 2.39475 2.65371 2.68812 2.67859 2.80043 2.66820 2.80239 2.91307 2.90101 2.91567 2.09429 2.88583 2.09652 2.68570 2.67373 2.08099 2.09583 2.79120 2.69235 2.70900 2.66720 2.67718 2.65799 2.06907 2.68744 2.74331 2.65780 2.06554 2.64799 2.06849 2.69734 2.66572 2.06380 2.60407 2.05402 2.05285 2.08916 2.09115 2.08015 2.08680 2.09105 2.07970 2.02948 2.03210 1.84799 1.98640 2.00613 1.93350 1.93649 1.88010 1.95276 1.90551 1.85204 1.96663 1.84372 1.86508 1.94459 1.92142 1.91936 2.10045 2.12176 2.06094 1.96818 1.82999 1.91103 1.93688 1.90309 1.91336 2.10194 2.15495 2.02528 2.09533 2.08956 2.09706 2.15800 2.01280 2.11238 2.15952 2.04698 2.07669 2.12209 2.09885 2.06218 2.06302 2.35393 1.86617 2.09735 2.09536 2.09037 2.13178 2.03934 2.11197 2.07320 2.12391 2.08562 1.90988 2.19762 2.17564 2.05903 2.13570 2.08760 2.02179 2.13783 2.12355 1.85760 2.21387 2.21167 1.94313 2.00473 2.33532 1.93504 1.92192 1.84192 1.91670 1.92877 1.91839 1.93685 1.91785 1.83758 1.91816 1.93371 1.91833 0.74501 2.87197 -1.36755 -0.24117 2.89838 -0.69205 -2.80143 1.43014 0.19543 -2.94466 0.00146 3.13322 -0.00358 3.13500 1.96503 -1.20942 1.03051 -1.09428 3.11934 2.10146 -1.08458 0.99636 -1.12873 3.08948 1.27242 -0.79642 -2.93067 -0.90758 -2.97643 1.17251 -2.92772 1.28662 -0.84763 0.32363 -2.82747 2.49440 -0.65670 -1.74406 1.38802 -2.59269 0.59588 1.52140 -1.57322 -0.55523 2.63333 -1.13112 0.91608 3.02539 1.00997 3.05718 -1.11670 -3.13778 -1.09057 1.01873 -0.01162 3.12838 3.13915 -0.00403 -3.14058 0.01341 -0.00829 -3.13748 3.07614 -0.11880 -0.11401 2.97423 -0.08701 3.05666 3.10817 -0.03135 -3.06939 0.05717 0.01880 -3.13783 3.13817 0.01218 -0.00196 -3.12795 -3.11760 0.00974 0.02205 -3.13380 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0.00025 -0.00003 -0.00023 -0.00004 -0.00010 0.00015 -0.00033 0.00006 0.00027 0.00003 0.00000 -0.00003 -0.00019 0.00015 0.00004 -0.00001 0.00019 -0.00017 0.00004 -0.00049 0.00045 -0.00010 0.00002 0.00008 -0.00005 -0.00010 0.00014 -0.00029 0.00038 -0.00013 -0.00004 0.00004 0.00000 0.00007 -0.00013 0.00006 0.00019 0.00005 -0.00023 0.00010 0.00012 0.00023 -0.00029 -0.00011 -0.00002 0.00030 -0.00001 0.00028 -0.00021 -0.00022 -0.00013 0.00305 0.00289 0.00351 -0.00325 -0.00248 -0.00083 -0.00110 -0.00126 0.00064 0.00040 0.00017 -0.00009 -0.00010 -0.00004 -0.00022 -0.00009 -0.00213 -0.00190 -0.00207 0.00085 0.00002 -0.00484 -0.00477 -0.00477 -0.00026 -0.00042 -0.00031 -0.00034 -0.00051 -0.00040 -0.00033 -0.00049 -0.00038 0.00021 0.00028 0.00029 0.00037 0.00022 0.00029 -0.00186 -0.00234 -0.00204 -0.00252 -0.00189 -0.00237 0.00074 0.00053 0.00096 0.00066 0.00045 0.00088 0.00011 -0.00010 0.00033 -0.00033 -0.00009 -0.00041 -0.00016 -0.00002 0.00014 0.00005 0.00021 0.00181 0.00153 0.00230 0.00202 0.00057 -0.00021 0.00084 0.00006 0.00021 0.00018 -0.00005 -0.00008 0.00031 0.00014 0.00009 -0.00009 -0.00082 -0.00077 -0.00009 -0.00003 0.00027 0.00014 0.00011 -0.00002 -0.00013 0.00013 -0.00017 0.00008 0.00005 0.00002 0.00011 0.00007 -0.00069 0.00010 -0.00051 0.00028 0.00007 0.00002 0.00011 0.00006 0.00051 -0.00034 0.00064 -0.00021 0.00018 0.00023 -0.00011 -0.00007 0.00000 -0.00008 0.00003 -0.00005 2.81898 2.62830 2.77759 2.66791 2.39512 2.65442 2.68838 2.67901 2.80012 2.66842 2.80191 2.91321 2.90118 2.91562 2.09428 2.88573 2.09659 2.68580 2.67360 2.08092 2.09587 2.79087 2.69242 2.70920 2.66703 2.67691 2.65801 2.06907 2.68756 2.74340 2.65788 2.06552 2.64795 2.06854 2.69736 2.66559 2.06379 2.60389 2.05403 2.05287 2.08923 2.09123 2.08016 2.08681 2.09115 2.07972 2.02874 2.03196 1.84774 1.98632 2.00667 1.93366 1.93647 1.88008 1.95275 1.90539 1.85205 1.96651 1.84404 1.86535 1.94434 1.92096 1.91966 2.10026 2.12207 2.06082 1.96799 1.82968 1.91111 1.93736 1.90281 1.91361 2.10170 2.15487 2.02561 2.09558 2.08953 2.09683 2.15796 2.01270 2.11253 2.15919 2.04703 2.07696 2.12211 2.09885 2.06215 2.06282 2.35408 1.86621 2.09734 2.09555 2.09020 2.13181 2.03885 2.11242 2.07309 2.12393 2.08570 1.90983 2.19752 2.17579 2.05874 2.13609 2.08748 2.02175 2.13787 2.12354 1.85767 2.21374 2.21172 1.94332 2.00477 2.33509 1.93514 1.92204 1.84215 1.91640 1.92867 1.91836 1.93715 1.91785 1.83787 1.91796 1.93349 1.91820 0.74806 2.87486 -1.36404 -0.24442 2.89590 -0.69288 -2.80253 1.42888 0.19606 -2.94425 0.00162 3.13312 -0.00368 3.13496 1.96480 -1.20951 1.02838 -1.09618 3.11728 2.10231 -1.08456 0.99152 -1.13350 3.08470 1.27217 -0.79684 -2.93098 -0.90793 -2.97694 1.17211 -2.92805 1.28612 -0.84801 0.32384 -2.82719 2.49469 -0.65634 -1.74384 1.38832 -2.59455 0.59354 1.51935 -1.57574 -0.55712 2.63096 -1.13038 0.91662 3.02635 1.01063 3.05763 -1.11582 -3.13767 -1.09067 1.01906 -0.01195 3.12829 3.13875 -0.00419 -3.14060 0.01355 -0.00824 -3.13727 3.07795 -0.11727 -0.11171 2.97625 -0.08644 3.05645 3.10901 -0.03129 -3.06918 0.05735 0.01874 -3.13791 3.13849 0.01232 -0.00187 -3.12804 -3.11843 0.00897 0.02195 -3.13383 3.13591 0.02630 -0.01799 -3.12760 3.13190 0.00025 0.00083 -3.13083 -3.13154 0.01998 -0.00302 -3.13469 3.11757 0.01996 -0.03939 -3.13701 0.00314 3.13776 -3.12276 0.01185 0.04702 -3.14057 -3.12752 -0.03193 3.14033 0.00566 -0.01283 3.13568 0.00417 -3.13370 3.13586 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000031 0.009657 0.002474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036876e-06 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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 22 23 23 24 25 25 25 26 26 26 8 14 10 13 11 20 24 19 25 21 26 8 9 11 27 10 28 13 15 29 30 12 14 18 17 16 19 31 20 23 21 32 22 33 21 22 34 24 35 36 37 38 39 40 41 42 1.4918 1.3905 1.4697 1.4115 1.2672 1.4043 1.4225 1.4174 1.4819 1.412 1.483 1.5415 1.5351 1.5429 1.1083 1.5271 1.1094 1.4212 1.4149 1.1012 1.1091 1.477 1.4247 1.4335 1.4114 1.4167 1.4066 1.0949 1.4221 1.4517 1.4064 1.093 1.4013 1.0946 1.4274 1.4106 1.0921 1.378 1.0869 1.0863 1.1055 1.1066 1.1008 1.1043 1.1065 1.1005 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 20 19 21 8 8 8 9 9 11 1 1 1 7 7 10 7 7 13 2 2 2 8 8 29 3 3 7 11 11 14 2 2 9 1 1 12 9 9 19 14 14 20 13 13 21 12 12 22 5 5 15 4 4 16 6 6 17 18 18 20 16 16 24 4 4 23 5 5 5 37 37 38 6 6 6 40 40 41 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 13 24 25 26 9 11 27 11 27 27 7 10 28 10 28 28 13 15 15 8 29 30 29 30 30 7 12 12 14 18 18 9 17 17 12 16 16 19 31 31 20 23 23 21 32 32 22 33 33 15 21 21 16 22 22 17 19 19 20 34 34 24 35 35 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.2805 116.4308 105.882 113.8126 114.9427 110.7815 110.9526 107.7219 111.8847 109.1777 106.114 112.6798 105.6372 106.8609 111.4165 110.0894 109.9714 120.3468 121.5677 118.0834 112.7682 104.851 109.4938 110.9751 109.0391 109.6275 120.4321 123.4694 116.0398 120.0536 119.723 120.1525 123.6446 115.3249 121.0304 123.7314 117.283 118.9855 121.5867 120.2554 118.1542 118.2022 134.8704 106.9236 120.1694 120.0553 119.7692 122.1419 116.8457 121.0067 118.7853 121.6912 119.497 109.4279 125.9144 124.6551 117.9738 122.3668 119.6109 115.8401 122.4885 121.6702 106.4326 126.8454 126.7193 111.3333 114.8624 133.804 110.8698 110.1179 105.5344 109.8186 110.5106 109.9155 110.9735 109.8849 105.2857 109.9027 110.7932 109.9124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 8 8 13 13 13 10 10 24 24 20 20 25 25 19 19 19 26 26 21 21 21 9 9 9 11 11 11 27 27 27 8 8 11 11 27 27 8 8 9 9 27 27 1 1 1 7 7 7 28 28 28 7 7 15 15 7 7 13 13 3 3 7 7 11 11 18 18 11 11 14 14 2 2 9 9 1 1 12 12 9 9 31 31 14 14 23 23 14 14 20 20 13 13 32 32 12 12 33 33 5 5 15 15 4 4 16 16 16 16 35 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 8 8 8 14 14 10 10 10 13 13 20 20 24 24 19 19 25 25 25 21 21 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 7 10 28 12 16 8 29 30 9 17 16 22 23 36 15 21 37 38 39 17 19 40 41 42 1 10 28 1 10 28 1 10 28 13 15 13 15 13 15 3 12 3 12 3 12 2 29 30 2 29 30 2 29 30 2 17 2 17 19 31 19 31 14 18 14 18 1 16 1 16 22 33 22 33 21 32 21 32 20 23 20 23 5 21 5 21 4 22 4 22 24 35 24 35 6 19 6 19 20 34 20 34 6 17 6 17 18 34 18 34 4 36 4 42.6862 164.5518 -78.3547 -13.8179 166.0651 -39.6514 -160.5099 81.9408 11.1973 -168.7164 0.0835 179.52 -0.205 179.6224 112.5877 -69.2944 59.0436 -62.6975 178.7252 120.405 -62.1417 57.0873 -64.6714 177.0141 72.9045 -45.6317 -167.915 -52.0007 -170.5369 67.1798 -167.7461 73.7177 -48.5655 18.5425 -162.0022 142.9184 -37.6263 -99.9275 79.5278 -148.55 34.1414 87.1695 -90.139 -31.8125 150.8789 -64.8086 52.4877 173.3421 57.8673 175.1636 -63.982 -179.7815 -62.4851 58.3692 -0.6658 179.2431 179.8602 -0.2309 -179.9419 0.7685 -0.4748 -179.7643 176.2499 -6.807 -6.5321 170.411 -4.9851 175.1338 178.085 -1.7961 -175.8631 3.2755 1.077 -179.7844 179.8041 0.6979 -0.112 -179.2182 -178.6255 0.5578 1.2633 -179.5535 179.659 1.4989 -1.037 -179.1971 179.4521 0.0069 0.0571 -179.3881 -179.4268 1.1437 -0.1792 -179.6087 178.6636 1.1377 -2.2277 -179.7536 0.1761 179.7789 -178.9272 0.6756 2.665 -179.922 -179.2302 -1.8172 179.9172 0.3109 -0.7288 179.665 0.2394 -179.5435 179.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:25,26,18,22,23,24,15,17,10,16,12,9,20,13,19,21,8,7,11,14,3,5,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1/rA:42OOO1OOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s11;s2s9;s1s12;s9;s14;s13;s12;s5s15;s4s16;s6s17s19;s18s20;s16;s4s23;s5;s6;s7;s8;s10;s10;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.835488 0.000000 4.098886 5.274397 0.000000 4.643376 7.319970 6.313184 0.000000 6.434772 5.517203 5.138387 9.259397 0.000000 6.522615 4.720427 6.882353 9.825650 2.777690 0.000000 2.466665 2.931422 2.404461 6.369865 4.927102 5.688644 0.000000 1.433890 2.456794 3.597557 5.846391 6.149087 6.383566 1.528884 0.000000 3.078694 2.449446 3.230229 7.002381 3.671577 4.176934 1.511884 2.503915 0.000000 2.378895 1.431777 4.847192 7.001602 6.333043 5.979932 2.482639 1.524021 2.793586 0.000000 2.872241 4.269476 1.227097 5.572434 5.206289 6.485369 1.513478 2.476965 2.547962 3.814112 0.000000 2.437150 4.689035 2.352430 4.095594 6.079144 7.148068 2.553106 2.773585 3.461719 4.236399 1.478278 0.000000 3.202323 1.371063 4.589722 7.421266 4.149475 3.659000 2.526519 2.800146 1.404070 2.371952 3.759509 4.398318 0.000000 1.367771 4.071005 3.598967 3.573570 6.592190 7.118563 2.851930 2.347354 3.618622 3.637716 2.482559 1.402677 4.124232 0.000000 4.266617 3.696890 3.239089 7.606928 2.381973 3.664014 2.545397 3.814776 1.403531 4.185828 3.018461 4.029299 2.410286 4.506653 0.000000 2.385107 5.109652 4.763937 2.260298 7.634102 8.044991 4.258321 3.615793 4.914820 4.750923 3.765943 2.413792 5.273009 1.408366 5.726540 0.000000 4.406101 2.341444 5.613251 8.302714 3.657129 2.379719 3.817369 4.184591 2.435357 3.625877 4.911573 5.521497 1.398817 5.257703 2.783452 6.277350 0.000000 3.711425 6.060161 2.801072 3.667996 6.733676 8.096544 3.842805 4.155478 4.672575 5.632824 2.490434 1.401201 5.686395 2.443697 4.960953 2.799117 6.706923 0.000000 5.233938 4.154854 4.576967 8.476569 1.362543 2.392212 3.829488 4.921474 2.435895 5.002149 4.372600 5.236832 2.787064 5.567422 1.396489 6.668876 2.408137 6.109693 0.000000 3.648143 6.363982 4.953822 1.362637 8.128174 8.869207 5.095308 4.725094 5.793001 6.000758 4.219791 2.741956 6.354963 2.408061 6.376328 1.390966 7.312227 2.372897 7.337727 0.000000 5.290234 3.631120 5.608907 8.792887 2.391105 1.361726 4.327028 5.070207 2.815279 4.780484 5.159871 5.876217 2.419640 5.885425 2.415574 6.909194 1.392389 6.890631 1.391311 7.758368 0.000000 4.217157 6.819230 4.198229 2.449616 7.770327 8.940518 4.988107 4.997343 5.750273 6.422387 3.782220 2.436436 6.584898 2.849934 6.104161 2.459465 7.551722 1.397775 7.143226 1.392591 7.801160 0.000000 3.084881 5.548069 6.147182 2.248476 8.615900 8.650017 5.352146 4.440568 5.880711 5.270840 5.090962 3.810708 5.946266 2.621556 6.786902 1.421797 6.844108 4.181790 7.592068 2.240364 7.614242 3.589896 0.000000 4.367524 6.888704 6.904096 1.357970 9.508741 9.692332 6.478604 5.690880 7.029423 6.618470 5.979827 4.565014 7.196082 3.640301 7.803248 2.240839 8.041339 4.525510 8.596060 2.185591 8.701040 3.536250 1.375195 0.000000 6.813698 6.305421 5.538656 8.947157 1.426201 3.400816 5.636737 6.795728 4.467997 7.150041 5.623205 6.226009 4.970246 6.757219 3.219523 7.601771 4.464725 6.648767 2.378220 7.917776 3.229927 7.521709 8.550443 9.279930 0.000000 7.551031 5.426133 7.690261 11.130889 3.401524 1.426496 6.466270 7.204434 4.995367 6.630298 7.387626 8.221892 4.455463 8.241978 4.468716 9.261278 3.214144 9.219462 3.231835 10.126748 2.378212 10.156889 9.887890 10.986112 4.269599 0.000000 3.378630 3.418253 2.575309 7.285007 5.226048 6.101127 1.099249 2.136567 2.116600 2.779501 2.114826 3.374788 3.069537 3.800642 2.940775 5.202934 4.304964 4.553046 4.210764 5.992958 4.764309 5.781506 6.297514 7.422454 6.117271 6.668856 0.000000 2.061030 3.389140 3.772122 5.906409 7.058459 7.436836 2.175565 1.098686 3.450334 2.152786 2.781995 2.994540 3.844062 2.668064 4.683801 3.805712 5.238563 4.237938 5.881431 4.812382 6.111765 5.042026 4.621881 5.795426 7.718980 8.200525 2.411473 0.000000 2.605428 2.032570 5.718257 6.970454 7.329073 6.752695 3.441325 2.156951 3.823163 1.095547 4.621315 4.782185 3.253663 3.925907 5.221182 4.798977 4.373233 6.135662 5.981641 6.126393 5.632731 6.742700 5.045847 6.406998 8.085492 7.414898 3.759370 2.478080 0.000000 3.350065 2.066310 5.028558 7.938815 6.486063 6.212292 2.750451 2.180620 3.099124 1.096769 4.176933 4.875201 2.789138 4.498245 4.384090 5.692825 3.959338 6.253562 5.202977 6.879287 5.033163 7.171140 6.289145 7.619883 7.469852 6.648851 2.600776 2.509970 1.769598 0.000000 4.712942 4.604177 2.575703 7.630834 2.595459 4.530196 2.769685 4.222428 2.167846 4.860490 2.763296 3.890736 3.403878 4.685713 1.086746 5.898788 3.869821 4.599572 2.140902 6.345802 3.389841 5.840927 7.099331 8.007576 3.272929 5.265189 3.019079 4.926229 5.906658 4.996404 0.000000 4.910083 2.547923 6.628245 8.804467 4.538356 2.615931 4.684305 4.782994 3.418794 3.954938 5.848520 6.346854 2.158767 5.893952 3.871117 6.799216 1.087672 7.561581 3.393361 7.919759 2.151294 8.306504 7.168910 8.390143 5.281790 3.281296 5.156923 5.813832 4.489048 4.299514 4.957441 0.000000 4.602407 6.718428 2.518705 4.570144 6.672949 8.372110 4.212503 4.815903 5.019687 6.292651 2.714503 2.170046 6.193859 3.430501 5.067537 3.886635 7.169435 1.087574 6.227567 3.357694 7.184226 2.137663 5.264613 5.539289 6.565530 9.430376 4.751534 4.860603 6.902381 6.785592 4.483676 8.104526 0.000000 5.300571 7.884560 4.872630 2.763170 8.437282 9.767350 5.963623 6.054642 6.706888 7.495387 4.660273 3.425480 7.595254 3.933497 6.931986 3.439487 8.515606 2.171389 7.936917 2.169845 8.669747 1.083605 4.402170 4.051011 8.068146 10.996515 6.706349 6.055004 7.819864 8.220940 6.565054 9.291166 2.478320 0.000000 3.074033 5.160680 6.688468 3.286849 8.811651 8.519041 5.514955 4.408577 5.943341 4.939470 5.544195 4.436496 5.763638 3.090858 6.973325 2.249673 6.612387 5.042208 7.695154 3.293670 7.531009 4.605879 1.080846 2.192647 8.842129 9.708999 6.433319 4.638291 4.536020 5.982680 7.428539 6.786121 6.129074 5.462865 0.000000 5.340307 7.749146 7.980099 2.068384 10.454266 10.515015 7.527072 6.678912 8.038240 7.514132 7.059508 5.644103 8.120130 4.702284 8.815831 3.312403 8.903564 5.549659 9.549672 3.181343 9.585973 4.466182 2.260681 1.080191 10.170628 11.825090 8.470874 6.765784 7.207813 8.529973 9.048310 9.173093 6.533514 4.825979 2.758765 0.000000 6.872483 6.247377 6.225698 8.926686 2.081275 2.969217 6.031968 7.012002 4.757065 7.247985 6.124150 6.564736 4.985905 6.892992 3.706085 7.623223 4.274085 7.037606 2.686541 8.004089 3.077146 7.773597 8.420269 9.142591 1.094543 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4.592730 8.125917 1.417449 2.487731 3.874842 4.972527 2.462730 5.113699 4.347137 5.068792 2.821226 5.426862 1.406550 6.420804 2.449356 5.846063 0.000000 3.691414 6.346116 5.054951 1.404283 7.744459 8.555119 5.131460 4.871800 5.668056 6.081140 4.254178 2.779332 6.221519 2.435934 6.118942 1.422133 7.101493 2.382547 6.998951 0.000000 5.375745 3.690338 5.665435 8.476212 2.484414 1.411950 4.385868 5.132520 2.850873 4.883286 5.177147 5.762532 2.442429 5.782765 2.448027 6.694456 1.406447 6.693803 1.427371 7.467156 0.000000 4.284365 6.823722 4.296818 2.507160 7.356964 8.643279 5.033091 5.152591 5.632315 6.524206 3.816419 2.481119 6.469010 2.895126 5.839993 2.508758 7.358758 1.401258 6.796558 1.410639 7.518496 0.000000 3.085221 5.502322 6.270591 2.312712 8.375016 8.399706 5.388086 4.551353 5.791546 5.298572 5.149713 3.870524 5.826820 2.648846 6.611390 1.451697 6.664626 4.246469 7.353875 2.309076 7.390724 3.674796 0.000000 4.375899 6.826278 7.043721 1.422491 9.163028 9.335957 6.520819 5.818198 6.915160 6.655417 6.046101 4.634953 7.042400 3.671558 7.577409 2.266752 7.800004 4.597598 8.277121 2.255837 8.395348 3.629459 1.378016 0.000000 7.025061 6.398293 5.952640 8.636958 1.481923 3.178984 5.924585 7.031587 4.665634 7.348314 5.916071 6.323807 5.037590 6.800293 3.448805 7.471660 4.413507 6.630060 2.429287 7.685006 3.130098 7.333133 8.366948 8.986112 0.000000 7.802643 5.818199 7.603172 10.766856 3.077862 1.482958 6.593033 7.444460 5.096784 7.041044 7.358837 8.075100 4.710463 8.205556 4.404690 9.097822 3.509362 8.897065 3.097526 9.789824 2.441062 9.744979 9.767765 10.717459 3.542824 0.000000 3.445521 3.499017 2.561697 7.407636 5.338633 6.248620 1.108253 2.155137 2.168566 2.868892 2.134939 3.407072 3.145253 3.857291 3.009870 5.273733 4.391630 4.626011 4.296797 6.078020 4.857868 5.869133 6.379807 7.518041 6.447178 6.838574 0.000000 2.101541 3.445953 3.824403 6.213210 7.149669 7.552356 2.186787 1.109433 3.486797 2.172615 2.849492 3.142172 3.901274 2.837000 4.723432 4.028728 5.309103 4.454251 5.940791 5.082053 6.186303 5.311742 4.838616 6.048258 7.989100 8.453428 2.419020 0.000000 2.592373 2.049952 5.816749 7.074350 7.462826 6.844757 3.496954 2.179151 3.879527 1.101210 4.702844 4.848386 3.306491 3.972406 5.288508 4.848957 4.431843 6.239917 6.064648 6.218554 5.705617 6.859025 5.065550 6.440225 8.221880 7.852982 3.866812 2.538697 0.000000 3.376933 2.116105 5.107982 8.069967 6.708468 6.401990 2.801777 2.160348 3.199591 1.109065 4.259402 4.947512 2.900290 4.562180 4.523116 5.765297 4.087467 6.371639 5.372846 6.988853 5.186918 7.301131 6.343698 7.690409 7.733606 7.132719 2.691657 2.486533 1.806427 0.000000 4.737365 4.667383 2.553308 7.373418 2.620471 4.634833 2.793830 4.247960 2.182155 4.951009 2.695237 3.704625 3.432902 4.546927 1.094905 5.693331 3.909804 4.345869 2.151866 6.069010 3.430679 5.543385 6.922271 7.782354 3.612592 5.125053 3.084571 4.955182 5.976578 5.138360 0.000000 5.008186 2.583812 6.703602 8.593206 4.647095 2.628757 4.739834 4.843786 3.453447 4.033534 5.894374 6.297041 2.175351 5.845345 3.908119 6.658403 1.093034 7.459731 3.441064 7.735032 2.167804 8.141536 7.002987 8.157646 5.171607 3.719481 5.242721 5.891613 4.544424 4.412098 5.002794 0.000000 4.638738 6.703866 2.540411 4.660575 6.312534 8.165070 4.198562 4.890885 4.886768 6.345833 2.678491 2.161112 6.081066 3.444688 4.813404 3.924810 7.009993 1.094599 5.926571 3.395605 6.956549 2.177596 5.340466 5.641737 6.570464 9.007792 4.757764 5.009726 6.971523 6.856259 4.178575 7.971161 0.000000 5.375832 7.889351 4.982704 2.815437 7.961226 9.419726 6.019872 6.221533 6.588094 7.608582 4.706232 3.481916 7.472635 3.987044 6.652641 3.493749 8.300822 2.190938 7.553456 2.190961 8.351618 1.092113 4.492239 4.153580 7.821968 10.487081 6.807129 6.342039 7.949201 8.366523 6.251476 9.101625 2.551814 0.000000 3.048280 5.101362 6.789107 3.361936 8.633268 8.313956 5.529853 4.479690 5.861810 4.930141 5.586741 4.480579 5.652956 3.105938 6.826520 2.276242 6.458065 5.099505 7.503504 3.363358 7.347966 4.688654 1.086941 2.207136 8.686424 9.703129 6.489128 4.797347 4.511263 5.995162 7.280333 6.644332 6.188695 5.553955 0.000000 5.351009 7.678395 8.126530 2.122022 10.083793 10.116518 7.572838 6.808699 7.922065 7.548824 7.131656 5.720291 7.957945 4.739729 8.583158 3.345368 8.642370 5.627765 9.212515 3.252975 9.255292 4.563910 2.269672 1.086322 9.820449 11.531309 8.571996 7.024326 7.238010 8.599579 8.818421 8.915355 6.647268 4.935315 2.781207 0.000000 7.194040 6.298769 6.718990 8.874296 2.141402 2.516051 6.341556 7.283912 4.956814 7.414758 6.513307 6.834202 5.017475 7.101746 3.933732 7.697588 4.138921 7.242369 2.713597 8.020209 2.874466 7.847890 8.431701 9.074215 1.105538 3.036116 6.922986 8.310216 8.210057 7.848229 4.349826 4.701259 7.319898 8.386849 8.644990 9.843659 0.000000 6.507195 6.335261 5.472698 7.660106 2.132771 3.851106 5.626287 6.682488 4.524708 7.181862 5.394695 5.601265 5.027256 6.103841 3.387342 6.657375 4.624036 5.757276 2.730125 6.742974 3.543983 6.358725 7.576038 8.094180 1.106587 4.484530 6.272406 7.607888 8.011374 7.679343 3.428514 5.437324 5.723751 6.794528 7.993151 8.921877 1.810057 0.000000 8.036946 7.437293 6.556077 9.454602 2.069189 3.969248 6.799008 7.994650 5.602708 8.352001 6.690644 7.148592 6.056244 7.742904 4.294884 8.405626 5.424477 7.326252 3.327800 8.508335 4.084853 8.035389 9.344924 9.898139 1.100769 3.991949 7.235122 8.911593 9.257847 8.677375 4.270325 6.165389 7.134727 8.421296 9.715441 10.724862 1.812924 1.807229 0.000000 7.954049 6.239103 7.170110 10.754273 2.369640 2.142648 6.504064 7.545323 5.069053 7.336128 7.099474 7.891766 4.992357 8.211332 4.121173 9.144448 3.986919 8.601940 2.825875 9.714675 2.717845 9.511912 9.949813 10.848890 2.957819 1.104289 6.693564 8.511282 8.237650 7.395419 4.637136 4.443265 8.584480 10.188101 9.997638 11.707424 2.748147 3.989223 3.212359 0.000000 7.868998 5.606683 7.748173 11.234228 3.721185 2.130694 6.550307 7.342633 5.121104 6.776747 7.492482 8.326702 4.633324 8.422421 4.620017 9.411200 3.505918 9.271249 3.504054 10.210524 2.758231 10.195941 10.074263 11.119448 4.465802 1.106535 6.656314 8.302101 7.583004 6.719879 5.385544 3.608706 9.392107 11.000667 9.931865 11.955445 4.064247 5.365849 4.933441 1.809923 0.000000 8.671915 6.665373 8.621723 11.428706 3.889040 2.066602 7.619140 8.410697 6.103244 7.960489 8.357795 8.989502 5.628284 9.063535 5.414003 9.863406 4.331774 9.763283 4.058558 10.531769 3.330243 10.530114 10.448079 11.346229 4.019634 1.100528 7.910578 9.444389 8.708917 8.095020 6.121638 4.353166 9.894834 11.238935 10.359969 12.101502 3.312028 4.990386 4.328803 1.814791 1.806955 0.000000 0.3335952 0.1267814 0.1196181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 15068 LenP2D= 47348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1221.13541020867 -1221.24279634300 -0.107386134325 -1221.33836761237 -0.095571269371 -1218.51707408607 2.821293526298 -1221.11996913573 -2.602895049666 -1221.43774082512 -0.317771689382 -1221.45710475805 -0.019363932935 -1221.45940816295 -0.002303404895 -1221.45991585305 -0.000507690107 -1221.45993636937 -0.000020516320 -1221.45993822594 -0.000001856569 -1221.45980661156 0.000131614380 -1221.45980749360 -0.000000882037 -1221.45980725681 0.000000236784 -1221.45980772588 -0.000000469070 -1221.45980774040 -0.000000014514 -1221.45980774145 -0.000000001055 -1221.45980774153 -0.000000000076 -1221.45980774156 -0.000000000029 -1221.45980774153 0.000000000026 -1221.45980774 20 1.217769683899e+03 -7.484563220032e+03 2.730246678884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 2818572288 MDV= 1903293744 LenX= 1903293744 LenY= 1903208039 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76306108e-01 -1.00248353e+00 9.16561524e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005380074 -0.013654675 -0.016480326 0.002388697 -0.020904967 -0.010842799 -0.018327385 0.044690437 0.033559444 0.026792440 0.034595649 -0.004334352 -0.032928591 0.017440126 0.017939262 -0.005717343 0.008514793 -0.038483973 0.002617342 -0.005780386 0.006363991 -0.021267617 -0.011003135 0.018446967 0.000417062 0.007699752 0.002964829 0.015201451 -0.010786510 0.005753819 0.015391441 -0.021416001 -0.025445241 -0.016363348 -0.011613184 0.010175354 -0.010301796 0.009520331 -0.009592498 0.012268372 0.006579992 -0.011812515 0.005303201 -0.001073301 0.001391901 -0.014746916 -0.011084621 0.004934750 -0.000714880 -0.007508172 -0.001069502 0.018098295 0.015938209 -0.005996665 0.019043536 0.001573108 0.008948624 -0.005711882 0.024711990 0.014657366 0.008104538 -0.016372035 0.006882985 -0.001537644 0.010320691 0.005250931 0.002557974 -0.023610263 -0.011711819 0.000276942 -0.033430003 -0.015167628 0.002981669 0.009547012 -0.012433905 -0.014785015 -0.001212216 0.005928860 0.000478671 0.000635974 0.006930443 0.004104954 0.000193805 0.006599574 0.001577920 -0.004045672 -0.003108705 -0.001351669 0.002582586 0.009331338 0.002234730 0.004638623 0.002573356 -0.000564499 -0.003750668 -0.001813088 -0.005639269 0.000486174 0.004488704 0.004101884 0.004524519 -0.000959856 -0.001776456 -0.003729316 -0.000756422 0.001951899 -0.002961795 -0.003014619 0.001052161 -0.003051053 -0.008649712 0.009591490 0.002967494 -0.000722393 -0.004357021 0.003187178 0.002259766 -0.002855919 0.004266952 0.007413455 -0.001429054 -0.008541687 0.005178563 -0.001540441 0.000914267 -0.005578261 0.044690437 0.012584381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.48951540884 -1221.48953309640 -0.000017687569 -1221.48953222844 0.000000867963 -1221.48953334885 -0.000001120407 -1221.48953337207 -0.000000023221 -1221.48953338201 -0.000000009937 -1221.48953338322 -0.000000001213 -1221.48953338334 -0.000000000117 -1221.48953338335 -0.000000000013 -1221.48953338 9 1.215870084389e+03 -7.438982818865e+03 2.708772757178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 2818572288 MDV= 1903293744 LenX= 1903293744 LenY= 1903208039 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= 42778 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13234 0.85930 0.94568 0.91934 1.18307 1.11492 1.12808 0.35530 0.29175 0.31007 1.13234 0.85933 0.94619 0.90785 1.16679 1.10368 1.15673 0.33584 0.29261 0.33303 1.13253 0.85913 0.97452 0.87469 1.19573 1.12668 1.04316 0.39533 0.29404 0.31583 1.13240 0.85924 0.95880 0.89516 1.17715 1.11115 1.12672 0.36467 0.27487 0.32480 1.13234 0.85941 0.94061 0.91936 1.26585 1.06620 1.09189 0.44531 0.27520 0.30453 1.13233 0.85941 0.94107 0.91513 0.95338 1.34634 1.12568 0.16579 0.46857 0.38867 1.17423 0.81395 0.71711 0.65154 0.87184 0.86605 0.92526 0.06776 0.05346 0.17106 1.17444 0.81399 0.74158 0.59040 0.85736 0.91432 0.77661 0.12857 0.03892 0.09116 1.17428 0.81397 0.74112 0.40093 0.85390 0.90566 0.85582 0.09583 -0.20991 0.01316 1.17437 0.81409 0.74417 0.63899 0.84662 0.92774 0.82717 0.12805 0.13194 0.13123 1.17459 0.81371 0.78359 0.37677 0.84053 0.85227 0.77838 0.11039 0.11639 0.10061 1.17424 0.81387 0.74242 0.45349 0.87880 0.89754 0.86921 0.08862 -0.20707 0.05707 1.17441 0.81384 0.76522 0.36970 0.86306 0.79097 0.89031 0.03435 0.04081 0.08366 1.17440 0.81366 0.76889 0.37358 0.84230 0.81427 0.88495 0.06566 0.08624 0.06489 1.17433 0.81392 0.74540 0.60950 0.85010 0.93294 0.84966 0.15865 0.21243 0.21008 1.17422 0.81391 0.74738 0.44717 0.87896 0.89644 0.88248 0.04247 -0.09288 0.07083 1.17429 0.81403 0.74404 0.57863 0.86380 0.92471 0.85928 0.17474 0.17541 0.22307 1.17439 0.81402 0.75323 0.56975 0.83736 0.92315 0.84386 0.13711 0.14373 0.16967 1.17438 0.81392 0.75934 0.35207 0.85990 0.78940 0.90146 0.05769 -0.01286 0.09253 1.17442 0.81380 0.77298 0.35605 0.78680 0.96189 0.79543 0.11427 -0.03436 0.08836 1.17442 0.81392 0.76489 0.35868 0.80620 0.93617 0.79515 0.06377 -0.05423 0.09768 1.17430 0.81414 0.74466 0.56093 0.87413 0.91727 0.85173 0.15980 0.13758 0.14009 1.17432 0.81412 0.74813 0.53254 0.85076 0.94488 0.84307 0.12397 0.20009 0.13181 1.17450 0.81408 0.77662 0.47220 0.91683 0.71726 0.89543 0.17748 0.04177 0.18298 1.17438 0.81431 0.74663 0.69510 0.96424 0.91268 0.74789 0.20960 0.17122 0.09274 1.17438 0.81432 0.74683 0.69734 0.71994 0.96533 0.94083 0.08164 0.19585 0.19444 0.50653 0.22078 0.51281 0.23802 0.51144 0.24342 0.51134 0.27949 0.50820 0.19882 0.50694 0.21764 0.50912 0.20851 0.51042 0.23002 0.50786 0.21274 0.50980 0.22235 0.51037 0.24164 0.51256 0.26308 0.51418 0.25663 0.50878 0.23250 0.51281 0.26525 0.51414 0.25705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.239841 -0.234367 -0.211658 -0.224972 -0.300703 -0.296367 -0.312248 -0.127354 0.355233 -0.364358 0.052767 0.231807 0.173680 0.111143 -0.557009 0.139009 -0.532001 -0.366273 0.212172 0.170359 0.243359 -0.374638 -0.363686 -0.169146 -0.528777 -0.530901 0.272695 0.249168 0.245138 0.209166 0.292986 0.275413 0.282372 0.259557 0.279403 0.267851 0.247991 0.224365 0.229193 0.258721 0.221945 0.228805 0.00000 3.62271076e-01 -8.38624288e-01 -1.78735302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9208 -2.1316 -0.4543 2.3660 -135.3868 -142.2646 -148.5588 -6.3110 -0.5360 -14.2755 6.6832 -0.1946 -6.4887 -6.3110 -0.5360 -14.2755 -51.2414 13.9339 -22.1876 28.1662 -5.8340 -57.1496 29.4829 -38.5793 -10.9449 35.8558 -7905.7483 -2173.0885 -1836.6246 -93.3936 -48.4762 2.0836 9.5381 -144.4866 5.1847 -1737.7229 -1633.1953 -660.1197 51.1701 33.6049 -89.8120 0 -1221.4895334 8.169E-9 6.713E-5 4.9688268,-0.1446534,-4.8241734,-4.6920468,-0.3985237,-10.6134691 C01 [X(C20H16O6)] 0.3622711 -0.8386243 -0.1787353 @ -0.000136334 -0.000151219 -0.000041971 0.000022832 -0.000115893 -0.000080964 -0.000055258 0.000123040 0.000101123 0.000163230 0.000100285 -0.000101802 -0.000038409 0.000136077 -0.000021202 -0.000117589 -0.000065791 -0.000015964 0.000008551 -0.000019495 0.000035315 0.000025529 -0.000040983 -0.000007542 -0.000017804 0.000040570 0.000010387 0.000077467 -0.000007505 0.000084909 0.000085730 -0.000145248 -0.000195065 -0.000119447 -0.000042448 0.000113147 -0.000077137 0.000157591 -0.000003409 0.000190925 0.000194710 -0.000032945 -0.000023416 0.000001751 -0.000020194 -0.000035957 -0.000032434 0.000034307 0.000023733 -0.000041201 -0.000007755 0.000080710 0.000056999 -0.000041321 0.000090445 -0.000161075 0.000010985 -0.000183334 0.000025179 0.000166889 0.000053838 0.000073204 0.000070389 0.000006158 -0.000026478 -0.000005469 0.000066391 0.000031894 -0.000039757 -0.000060801 -0.000108656 0.000020658 -0.000009263 -0.000005717 0.000040916 0.000065456 0.000008614 -0.000063167 -0.000000262 -0.000007815 -0.000004670 -0.000004313 0.000030248 0.000014656 -0.000026679 0.000001775 -0.000019162 -0.000003024 0.000013434 -0.000003195 0.000001705 -0.000011007 -0.000000712 -0.000000212 0.000009726 -0.000005807 -0.000031449 -0.000016567 0.000025712 -0.000002290 -0.000000862 0.000008180 -0.000005091 0.000005407 0.000008668 0.000006008 0.000007120 0.000005822 0.000011301 -0.000000175 -0.000005130 0.000001272 0.000004590 -0.000002357 -0.000001892 -0.000000829 -0.000014042 -0.000011622 -0.000020364 0.000002452 -0.000008314 -0.000017105 -0.000018578 -0.000011386 0.000016656 -0.000002333 336.21039999999977 AuxInfo=1/0/N:25,26,18,22,23,24,15,17,10,16,12,9,20,13,19,21,8,7,11,14,3,5,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1/rA:42OOO1OOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s11;s2s9;s1s12;s9;s14;s13;s12;s5s15;s4s16;s6s17s19;s18s20;s16;s4s23;s5;s6;s7;s8;s10;s10;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000160477 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:25,26,18,22,23,24,15,17,10,16,12,9,20,13,19,21,8,7,11,14,3,5,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1/rA:42OOO1OOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s11;s2s9;s1s12;s9;s14;s13;s12;s5s15;s4s16;s6s17s19;s18s20;s16;s4s23;s5;s6;s7;s8;s10;s10;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25110.inp" -scrdir="/scratch/" chk=000160477-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 000160477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000090 0.061031 0.018765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.876488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.8505331152 292 688 292 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:25,26,18,22,23,24,15,17,10,16,12,9,20,13,19,21,8,7,11,14,3,5,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1/rA:42OOO1OOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s11;s2s9;s1s12;s9;s14;s13;s12;s5s15;s4s16;s6s17s19;s18s20;s16;s4s23;s5;s6;s7;s8;s10;s10;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912566 0.000000 4.204635 5.365267 0.000000 4.700892 7.304739 6.456962 0.000000 6.526909 5.647353 5.146442 8.853078 0.000000 6.636175 4.798253 6.995158 9.458853 2.928446 0.000000 2.524932 2.982661 2.442788 6.437989 5.004411 5.796722 0.000000 1.491819 2.495849 3.665525 6.020617 6.238165 6.484301 1.541533 0.000000 3.142665 2.497038 3.266573 6.896572 3.741717 4.261941 1.535148 2.532249 0.000000 2.405359 1.469695 4.937963 7.097768 6.494334 6.110866 2.535267 1.527115 2.866583 0.000000 2.941010 4.339659 1.267249 5.646568 5.187185 6.551996 1.542906 2.541244 2.550093 3.894311 0.000000 2.482615 4.708895 2.419113 4.172306 5.906609 7.066732 2.561853 2.862314 3.381825 4.297318 1.477041 0.000000 3.275051 1.411537 4.649016 7.290081 4.238236 3.715374 2.565372 2.840844 1.421214 2.449337 3.788811 4.341949 0.000000 1.390463 4.083502 3.686290 3.628569 6.462588 7.036885 2.875833 2.448630 3.556765 3.687448 2.513821 1.424729 4.069127 0.000000 4.311803 3.755770 3.250025 7.361374 2.430556 3.756456 2.575406 3.847517 1.414878 4.276209 2.982790 3.872987 2.432070 4.382694 0.000000 2.397156 5.084776 4.864450 2.307166 7.378304 7.823618 4.284106 3.733083 4.812395 4.799010 3.802032 2.448081 5.159198 1.416702 5.530867 0.000000 4.492064 2.385152 5.679145 8.074016 3.757495 2.415508 3.869656 4.239776 2.465777 3.711981 4.943438 5.446114 1.411423 5.184743 2.815129 6.112896 0.000000 3.774575 6.082592 2.895985 3.721199 6.423293 7.912478 3.883818 4.286166 4.581141 5.728048 2.517206 1.433540 5.608589 2.477237 4.747589 2.831584 6.578356 0.000000 5.294145 4.229938 4.592730 8.125918 1.417449 2.487731 3.874841 4.972527 2.462729 5.113698 4.347136 5.068791 2.821225 5.426862 1.406549 6.420803 2.449356 5.846063 0.000000 3.691413 6.346115 5.054949 1.404284 7.744459 8.555118 5.131459 4.871799 5.668055 6.081140 4.254178 2.779331 6.221518 2.435934 6.118942 1.422133 7.101492 2.382547 6.998950 0.000000 5.375745 3.690339 5.665434 8.476213 2.484414 1.411950 4.385868 5.132520 2.850873 4.883286 5.177147 5.762531 2.442429 5.782765 2.448027 6.694456 1.406448 6.693803 1.427371 7.467155 0.000000 4.284365 6.823722 4.296817 2.507160 7.356964 8.643278 5.033090 5.152590 5.632315 6.524205 3.816418 2.481119 6.469009 2.895126 5.839993 2.508758 7.358758 1.401257 6.796558 1.410639 7.518496 0.000000 3.085220 5.502322 6.270590 2.312712 8.375016 8.399705 5.388086 4.551353 5.791545 5.298572 5.149712 3.870523 5.826819 2.648846 6.611390 1.451696 6.664625 4.246469 7.353874 2.309075 7.390724 3.674795 0.000000 4.375899 6.826277 7.043720 1.422492 9.163029 9.335957 6.520818 5.818197 6.915160 6.655416 6.046101 4.634953 7.042399 3.671558 7.577409 2.266752 7.800003 4.597598 8.277121 2.255837 8.395347 3.629459 1.378017 0.000000 7.025060 6.398293 5.952640 8.636959 1.481923 3.178982 5.924585 7.031587 4.665633 7.348313 5.916070 6.323807 5.037590 6.800293 3.448804 7.471660 4.413507 6.630060 2.429287 7.685006 3.130097 7.333133 8.366948 8.986112 0.000000 7.802642 5.818199 7.603171 10.766856 3.077861 1.482959 6.593033 7.444459 5.096783 7.041043 7.358836 8.075099 4.710463 8.205556 4.404689 9.097822 3.509362 8.897065 3.097526 9.789823 2.441061 9.744978 9.767765 10.717458 3.542823 0.000000 3.445521 3.499017 2.561697 7.407636 5.338633 6.248619 1.108253 2.155137 2.168565 2.868892 2.134938 3.407071 3.145253 3.857290 3.009871 5.273733 4.391630 4.626010 4.296796 6.078019 4.857867 5.869132 6.379806 7.518041 6.447178 6.838573 0.000000 2.101541 3.445953 3.824403 6.213210 7.149669 7.552355 2.186788 1.109433 3.486797 2.172615 2.849492 3.142172 3.901274 2.837000 4.723433 4.028729 5.309103 4.454251 5.940791 5.082052 6.186302 5.311741 4.838615 6.048258 7.989100 8.453428 2.419020 0.000000 2.592374 2.049952 5.816749 7.074351 7.462826 6.844758 3.496955 2.179151 3.879527 1.101211 4.702844 4.848386 3.306492 3.972406 5.288509 4.848957 4.431843 6.239917 6.064648 6.218554 5.705617 6.859026 5.065550 6.440225 8.221880 7.852982 3.866812 2.538697 0.000000 3.376934 2.116105 5.107981 8.069967 6.708467 6.401990 2.801777 2.160348 3.199591 1.109065 4.259402 4.947512 2.900290 4.562180 4.523117 5.765297 4.087467 6.371639 5.372845 6.988852 5.186919 7.301131 6.343698 7.690409 7.733605 7.132718 2.691657 2.486532 1.806427 0.000000 4.737365 4.667383 2.553308 7.373418 2.620471 4.634833 2.793830 4.247960 2.182154 4.951009 2.695237 3.704625 3.432902 4.546928 1.094905 5.693331 3.909804 4.345869 2.151865 6.069009 3.430679 5.543385 6.922270 7.782354 3.612591 5.125053 3.084571 4.955182 5.976579 5.138360 0.000000 5.008186 2.583813 6.703601 8.593207 4.647094 2.628757 4.739834 4.843786 3.453447 4.033534 5.894374 6.297041 2.175351 5.845345 3.908119 6.658403 1.093034 7.459732 3.441064 7.735032 2.167804 8.141536 7.002987 8.157646 5.171606 3.719480 5.242721 5.891613 4.544424 4.412098 5.002794 0.000000 4.638738 6.703867 2.540411 4.660575 6.312535 8.165070 4.198562 4.890885 4.886768 6.345833 2.678492 2.161112 6.081066 3.444688 4.813404 3.924811 7.009993 1.094599 5.926571 3.395605 6.956550 2.177596 5.340465 5.641737 6.570464 9.007792 4.757764 5.009726 6.971524 6.856259 4.178575 7.971161 0.000000 5.375832 7.889351 4.982703 2.815437 7.961226 9.419726 6.019871 6.221532 6.588094 7.608582 4.706232 3.481916 7.472635 3.987044 6.652641 3.493750 8.300822 2.190937 7.553456 2.190962 8.351617 1.092114 4.492239 4.153581 7.821968 10.487081 6.807128 6.342039 7.949202 8.366523 6.251475 9.101625 2.551814 0.000000 3.048280 5.101362 6.789107 3.361937 8.633269 8.313956 5.529853 4.479689 5.861811 4.930141 5.586742 4.480579 5.652956 3.105937 6.826521 2.276241 6.458065 5.099505 7.503504 3.363357 7.347966 4.688653 1.086941 2.207135 8.686424 9.703129 6.489128 4.797347 4.511263 5.995163 7.280333 6.644332 6.188694 5.553955 0.000000 5.351009 7.678395 8.126529 2.122022 10.083792 10.116517 7.572837 6.808699 7.922065 7.548824 7.131656 5.720291 7.957944 4.739729 8.583158 3.345368 8.642369 5.627765 9.212515 3.252975 9.255291 4.563910 2.269672 1.086322 9.820448 11.531309 8.571996 7.024326 7.238011 8.599580 8.818421 8.915355 6.647267 4.935315 2.781207 0.000000 7.194039 6.298770 6.718990 8.874296 2.141402 2.516050 6.341556 7.283912 4.956814 7.414757 6.513306 6.834202 5.017475 7.101746 3.933731 7.697588 4.138921 7.242369 2.713597 8.020209 2.874466 7.847890 8.431700 9.074215 1.105538 3.036116 6.922985 8.310216 8.210057 7.848229 4.349826 4.701258 7.319898 8.386848 8.644990 9.843658 0.000000 6.507195 6.335262 5.472697 7.660107 2.132771 3.851105 5.626286 6.682488 4.524707 7.181861 5.394694 5.601265 5.027255 6.103841 3.387341 6.657375 4.624036 5.757276 2.730125 6.742973 3.543982 6.358725 7.576039 8.094180 1.106587 4.484529 6.272405 7.607888 8.011374 7.679343 3.428513 5.437323 5.723752 6.794528 7.993151 8.921877 1.810057 0.000000 8.036946 7.437294 6.556077 9.454603 2.069189 3.969248 6.799008 7.994650 5.602708 8.352001 6.690643 7.148592 6.056244 7.742904 4.294883 8.405627 5.424478 7.326253 3.327801 8.508335 4.084853 8.035390 9.344925 9.898140 1.100770 3.991949 7.235121 8.911593 9.257848 8.677376 4.270325 6.165389 7.134727 8.421296 9.715442 10.724862 1.812924 1.807229 0.000000 7.954049 6.239103 7.170110 10.754273 2.369639 2.142648 6.504063 7.545323 5.069052 7.336127 7.099474 7.891765 4.992357 8.211332 4.121172 9.144447 3.986919 8.601940 2.825875 9.714674 2.717845 9.511912 9.949813 10.848889 2.957818 1.104288 6.693563 8.511282 8.237650 7.395419 4.637136 4.443264 8.584480 10.188101 9.997638 11.707424 2.748148 3.989222 3.212360 0.000000 7.868998 5.606683 7.748173 11.234229 3.721184 2.130695 6.550307 7.342633 5.121104 6.776746 7.492482 8.326702 4.633324 8.422421 4.620016 9.411199 3.505918 9.271249 3.504054 10.210523 2.758231 10.195941 10.074262 11.119448 4.465801 1.106534 6.656314 8.302101 7.583004 6.719879 5.385543 3.608706 9.392107 11.000667 9.931865 11.955444 4.064247 5.365848 4.933441 1.809923 0.000000 8.671915 6.665374 8.621723 11.428706 3.889039 2.066603 7.619140 8.410698 6.103244 7.960489 8.357794 8.989502 5.628284 9.063535 5.414002 9.863406 4.331775 9.763283 4.058558 10.531769 3.330243 10.530114 10.448079 11.346229 4.019634 1.100529 7.910578 9.444388 8.708917 8.095020 6.121638 4.353165 9.894834 11.238935 10.359969 12.101502 3.312028 4.990386 4.328802 1.814791 1.806955 0.000000 C20H16O6 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 0 336.21039999999977 AuxInfo=1/0/N:25,26,18,22,23,24,15,17,10,16,12,9,20,13,19,21,8,7,11,14,3,5,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1/rA:42OOO1OOOCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s11;s2s9;s1s12;s9;s14;s13;s12;s5s15;s4s16;s6s17s19;s18s20;s16;s4s23;s5;s6;s7;s8;s10;s10;s15;s17;s18;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3335953 0.1267814 0.1196181 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 15068 LenP2D= 47348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1221.18891152565 -1221.28326669362 -0.094355167970 -1221.35184432239 -0.068577628762 -1219.28205303018 2.069791292205 -1221.22405387955 -1.942000849368 -1221.46706642801 -0.243012548459 -1221.48637010995 -0.019303681944 -1221.48905465250 -0.002684542552 -1221.48966975420 -0.000615101691 -1221.48971249340 -0.000042739208 -1221.48971440450 -0.000001911093 -1221.48954283054 0.000171573959 -1221.48954368559 -0.000000855053 -1221.48954351778 0.000000167813 -1221.48954425852 -0.000000740738 -1221.48954429289 -0.000000034378 -1221.48954429489 -0.000000001999 -1221.48954429536 -0.000000000471 -1221.48954429541 -0.000000000044 -1221.48954429545 -0.000000000042 -1221.48954430 20 1.215870090484e+03 -7.438983327683e+03 2.708773159789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855757. IVT= 278994 IEndB= 278994 NGot= 2818572288 MDV= 1903293264 LenX= 1903293264 LenY= 1903207559 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589347. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.93D+02 9.53D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.22D+02 2.65D+00. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.11D+00 8.20D-02. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.49D-04 2.36D-03. 104 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.91D-07 2.69D-05. 18 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.72D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.85D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.007 0.364 225.776 20.599 -16.761 208.449 446.659 3.253 459.526 73.481 -78.768 467.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4269.100S Tue Sep 5 17:12:18 2017 -18.84162 -18.81861 -18.79775 -18.78069 -18.77675 -18.75925 -9.99754 -9.99495 -9.99249 -9.98171 -9.97379 -9.97284 -9.96904 -9.96288 -9.95519 -9.93952 -9.93808 -9.93719 -9.93442 -9.92927 -9.92681 -9.92633 -9.92523 -9.92453 -9.90753 -9.90545 -1.02985 -1.00194 -0.97471 -0.96138 -0.95432 -0.94110 -0.80205 -0.78644 -0.76463 -0.74382 -0.71948 -0.69890 -0.68680 -0.67708 -0.64677 -0.63517 -0.61396 -0.60495 -0.58652 -0.56933 -0.55974 -0.54909 -0.52039 -0.50308 -0.48980 -0.48451 -0.48047 -0.47710 -0.44883 -0.44730 -0.43934 -0.42928 -0.41989 -0.41857 -0.41333 -0.40779 -0.40661 -0.39648 -0.39210 -0.38951 -0.38161 -0.38005 -0.37706 -0.36819 -0.36589 -0.36444 -0.36220 -0.35473 -0.34984 -0.33866 -0.32576 -0.32000 -0.31035 -0.30020 -0.29860 -0.29376 -0.28575 -0.26591 -0.26496 -0.24426 -0.23171 -0.22178 -0.21274 -0.20474 -0.20382 -0.18661 -0.09955 -0.06611 -0.04150 -0.02883 -0.01586 0.00702 0.02053 0.03338 0.04791 0.05894 0.05972 0.07099 0.08696 0.08916 0.10095 0.10796 0.10907 0.11287 0.12211 0.12391 0.12752 0.13363 0.13731 0.14004 0.14571 0.15152 0.15519 0.15819 0.16374 0.16694 0.16859 0.17753 0.18072 0.18117 0.18521 0.19392 0.20151 0.20647 0.21029 0.21494 0.21940 0.22379 0.22663 0.23376 0.24437 0.25162 0.25420 0.26147 0.26292 0.27073 0.27453 0.27896 0.28413 0.29478 0.29592 0.30091 0.30591 0.30843 0.31072 0.31432 0.31854 0.32201 0.32889 0.33207 0.33434 0.33979 0.34569 0.35821 0.35954 0.36530 0.36877 0.37664 0.37797 0.38642 0.38960 0.39180 0.39826 0.40490 0.40647 0.41557 0.42328 0.42480 0.42953 0.43745 0.44465 0.44830 0.46099 0.46587 0.47701 0.48066 0.48764 0.50485 0.50797 0.51812 0.52742 0.54270 0.55543 0.56722 0.57540 0.58108 0.58921 0.59683 0.61054 0.61654 0.62473 0.63118 0.64658 0.65686 0.66942 0.68058 0.69796 0.71079 0.73072 0.74431 0.75693 0.77133 0.78533 0.80496 0.82471 0.82914 0.83149 0.84340 0.84884 0.85540 0.86280 0.87671 0.88446 0.88735 0.90540 0.91118 0.92484 0.93272 0.95179 0.95984 0.96762 0.96968 0.98007 0.98593 0.99881 1.01402 1.01669 1.03764 1.05848 1.06664 1.07166 1.08701 1.09709 1.11231 1.11371 1.12630 1.12853 1.13349 1.14861 1.15922 1.17250 1.17872 1.18142 1.19116 1.20015 1.20676 1.22222 1.26376 1.28730 1.34055 1.38643 1.41569 1.44130 1.46249 1.71542 1.72870 1.74626 1.75332 1.82227 1.85727 22.26177 22.34955 22.44875 22.48573 22.51738 22.52745 22.53549 22.54671 22.55294 22.58316 22.58856 22.60325 22.64597 22.66053 22.68574 22.69354 22.71550 22.72075 22.77706 22.79497 41.50762 41.54658 41.55466 41.55892 41.57292 41.58729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.239857 -0.234357 -0.211645 -0.224949 -0.300725 -0.296353 -0.312192 -0.127221 0.355105 -0.364421 0.052631 0.232228 0.173473 0.110793 -0.557053 0.139250 -0.531929 -0.366473 0.212380 0.170184 0.243392 -0.374593 -0.363740 -0.169200 -0.528813 -0.531002 0.272753 0.249167 0.245148 0.209172 0.293054 0.275390 0.282434 0.259550 0.279431 0.267857 0.248011 0.224360 0.229211 0.258748 0.221965 0.228834 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 C C C C C C C C C C C C C C C C C C C C -0.239857 -0.234357 -0.211645 -0.224949 -0.300725 -0.296353 -0.039439 0.121946 0.355105 0.089900 0.052631 0.232228 0.173473 0.110793 -0.263999 0.139250 -0.256539 -0.084039 0.212380 0.170184 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