Gaussian 09 GINC-KIMIK2073 CBGUSER 000101782 EM64L-G09RevD.01 26-Jul-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 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,8,10,14,12,6,5,1,4,2,3/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6s7s8;s1s3s8;s4s7;s2s3;s5s11;s4s5;s12;s12;s14;s14;s7;s8;s9;s10;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22691.inp" -scrdir="/scratch/" chk=000101782.chk nprocshared=4 mem=3GB #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 000101782 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 16 16 16 16 16 16 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 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 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 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 8 12 10 12 11 14 13 14 9 26 9 11 19 9 10 20 21 22 13 23 15 16 24 25 17 18 27 28 29 30 31 32 33 34 35 36 37 38 1.4406 1.4374 1.4272 1.4327 1.4229 1.4327 1.4303 1.4372 1.4283 1.4372 1.4212 0.9724 1.5266 1.5179 1.0976 1.5081 1.5096 1.0944 1.0944 1.0942 1.5095 1.0972 1.5226 1.5245 1.0958 1.093 1.5234 1.5235 1.0959 1.095 1.095 1.095 1.095 1.0961 1.095 1.096 1.0949 1.095 1.0962 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 11 13 9 1 1 1 9 9 11 2 2 2 9 9 10 6 6 6 7 7 8 1 1 1 3 3 8 4 4 4 7 7 13 2 2 2 3 3 15 5 5 5 11 11 24 4 4 4 5 5 17 12 12 12 27 27 28 12 12 12 30 30 31 14 14 14 33 33 34 14 14 14 36 36 37 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 18 18 18 18 18 18 10 12 12 14 14 26 9 11 19 11 19 19 9 10 20 10 20 20 7 8 21 8 21 21 3 8 22 8 22 22 7 13 23 13 23 23 3 15 16 15 16 16 11 24 25 24 25 25 5 17 18 17 18 18 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.7073 105.4434 105.9397 104.6372 104.6365 107.4162 106.02 109.2919 105.3758 115.4644 110.2397 109.8999 110.806 104.2662 109.3436 103.4328 115.3476 113.0 110.8815 109.4431 109.1126 101.6728 111.4646 114.1005 113.0549 107.3519 107.7307 105.4644 110.0903 113.2165 110.5798 103.02 106.0338 113.9583 111.2858 111.3697 110.1539 108.725 109.0956 109.138 108.5284 111.1955 103.1044 108.0225 110.2912 112.4844 113.4563 109.2154 109.6541 109.3264 108.5732 108.644 109.3112 111.3168 110.5079 111.3221 111.3399 107.1111 107.1428 109.2388 111.2878 111.3009 110.5692 109.2324 107.1698 107.1058 111.2994 110.5511 111.2903 107.1186 109.2375 107.1695 111.3024 110.5284 111.2984 107.1116 109.2429 107.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 12 12 12 8 8 8 12 12 12 10 10 10 14 14 14 11 11 11 14 14 14 13 13 13 26 26 26 1 1 1 11 11 11 19 19 19 1 1 1 9 9 9 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 4 4 4 7 7 7 23 23 23 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 15 15 15 4 4 4 5 5 5 18 18 18 4 4 4 5 5 5 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 10 10 10 8 8 8 12 12 12 10 10 10 12 12 12 11 11 11 14 14 14 13 13 13 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 11 19 3 8 22 9 10 20 3 15 16 1 8 22 2 15 16 7 13 23 5 17 18 11 24 25 4 17 18 7 8 21 6 8 21 6 8 21 6 8 21 4 13 23 4 13 23 4 13 23 6 7 21 6 7 21 6 7 21 1 3 22 1 3 22 1 3 22 5 24 25 5 24 25 5 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18.391 143.4513 -98.4967 119.897 4.0108 -118.2316 137.4892 26.816 -94.2848 -15.1632 -134.7111 103.867 -96.6966 20.3072 142.7667 -3.8754 115.4213 -123.2513 153.1495 31.0074 -86.0955 -12.4172 106.5947 -131.7879 31.1964 -88.0559 152.6497 -12.6692 -132.1009 106.2473 -176.3712 -65.0061 60.4881 83.2338 -33.0367 -154.9928 -37.9274 -154.1979 83.8461 -163.1954 80.5342 -41.4219 60.5727 176.0518 -57.0028 179.9491 -64.5718 62.3736 -54.608 60.8711 -172.1835 165.9287 -76.7549 43.3611 -82.8612 34.4552 154.5712 41.0327 158.349 -81.535 91.0993 -29.7072 -150.1366 -24.848 -145.6545 93.916 -150.2663 88.9272 -31.5023 -39.2374 76.8759 -158.5219 -159.0757 -42.9624 81.6398 74.0225 -169.8642 -45.262 60.1111 179.0067 -58.8357 -60.0684 58.8272 -179.0152 -179.7607 -60.865 61.2926 58.5064 -179.3959 -60.4806 178.5437 -59.3586 59.5567 -61.4021 60.6956 179.6109 -179.2749 -60.3563 58.6201 -59.6385 59.2801 178.2565 60.7794 179.698 -61.3256 -59.6376 59.2594 178.2427 -179.2229 -60.3259 58.6574 60.7531 179.6501 -61.3666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9867 LenP2D= 31842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.02D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00220 0.00270 0.00447 0.00477 0.00490 0.00549 0.00607 0.00867 0.01153 0.01384 0.03310 0.03532 0.04264 0.04520 0.04603 0.04647 0.04786 0.04818 0.05089 0.05175 0.05460 0.05685 0.05694 0.05735 0.05744 0.05759 0.05760 0.05770 0.05803 0.05994 0.06230 0.06309 0.06792 0.07589 0.07946 0.08328 0.08545 0.08870 0.09178 0.09432 0.09708 0.10863 0.10997 0.11115 0.11568 0.14757 0.14807 0.14916 0.15857 0.15918 0.15955 0.15971 0.15993 0.16000 0.16001 0.16005 0.16007 0.16017 0.16038 0.16061 0.16128 0.16395 0.18902 0.19255 0.19836 0.20184 0.20774 0.24865 0.27953 0.29320 0.29603 0.29934 0.29991 0.30171 0.30544 0.31155 0.33367 0.33750 0.33992 0.34072 0.34109 0.34127 0.34157 0.34207 0.34237 0.34238 0.34241 0.34245 0.34247 0.34250 0.34274 0.34306 0.34324 0.34357 0.34440 0.34542 0.35031 0.36833 0.37093 0.37636 0.37972 0.39261 0.39848 0.41227 0.41970 0.42912 0.52904 RFO step: Lambda=-6.42810565D-08. 1 2 3 0.00142244 0.00000112 0.00000000 0.00000281 0.00000268 0.00000268 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 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 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 2.81630 2.76942 2.78352 2.84261 2.74825 2.80621 2.80263 2.79593 2.78840 2.83929 2.77989 1.87091 2.92009 2.88050 2.09308 2.91545 2.93613 2.08911 2.09117 2.07685 2.92150 2.08843 2.89403 2.88741 2.09812 2.07937 2.89981 2.88694 2.08155 2.08537 2.08585 2.08505 2.08536 2.08291 2.08569 2.08448 2.08593 2.08597 2.08266 2.08484 1.91529 1.91312 1.90899 1.86154 1.88598 1.90828 1.83456 1.89738 1.91202 2.01191 1.90701 1.89875 1.90493 1.82674 1.92622 1.83443 1.97747 1.98556 1.88731 1.93441 1.94751 1.79311 1.95843 1.93704 2.00122 1.85793 1.87579 1.82922 1.84981 2.05610 1.87955 1.77995 1.93648 2.00608 1.91248 1.94445 1.83289 1.90166 1.90829 1.93813 1.88197 1.99389 1.81957 1.91849 1.89246 1.94237 1.96474 1.92281 1.83988 1.94271 1.88037 1.88138 1.91821 1.99516 1.93202 1.91499 1.92020 1.88674 1.91041 1.89888 1.92235 1.91861 1.92185 1.89963 1.90230 1.89872 1.91812 1.92790 1.92495 1.89135 1.90299 1.89795 1.92266 1.91758 1.92104 1.90054 1.90041 1.90126 0.40180 2.56504 -1.64536 1.94805 -0.06589 -2.28379 2.19711 0.24087 -1.90208 0.02149 -2.05601 2.03688 -1.58266 0.44785 2.63447 -0.30102 1.75185 -2.33457 2.75268 0.63484 -1.43757 -0.43367 1.60150 -2.48134 0.34357 -1.73992 2.44038 0.04213 -2.03437 2.06403 3.12727 -1.20300 0.96531 1.47982 -0.56642 -2.64800 -0.60879 -2.65502 1.54658 -2.75280 1.48415 -0.59744 1.34182 -2.97137 -0.76624 -2.88770 -0.91770 1.28742 -0.73929 1.23071 -2.84735 2.84380 -1.42692 0.66952 -1.48822 0.52425 2.62069 0.68994 2.70241 -1.48433 1.71032 -0.41680 -2.46724 -0.29586 -2.42298 1.80977 -2.46892 1.68714 -0.36329 -0.59446 1.47278 -2.64194 -2.62230 -0.55506 1.61340 1.47229 -2.74366 -0.57520 1.12622 -3.07606 -0.98752 -0.88434 1.19657 -2.99807 -3.01735 -0.93644 1.15211 1.14745 -3.04265 -0.95100 3.13120 -1.05890 1.03275 -0.98855 1.10454 -3.08701 -3.00673 -0.92072 1.17788 -0.99709 1.08893 -3.09567 1.14106 -3.05611 -0.95751 -1.06516 1.02860 3.12222 -3.06134 -0.96758 1.12605 1.10387 -3.08555 -0.99193 -0.00001 -0.00007 -0.00008 0.00004 0.00007 -0.00001 -0.00002 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 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0.00003 -0.00049 -0.00049 -0.00065 -0.00063 -0.00073 -0.00071 0.00031 0.00023 0.00038 -0.00104 -0.00084 -0.00109 0.00031 0.00042 0.00051 -0.00029 0.00001 -0.00011 -0.00075 -0.00068 -0.00057 -0.00127 -0.00124 -0.00129 0.00124 0.00138 0.00110 -0.00083 -0.00065 -0.00077 0.00037 0.00028 0.00033 0.00031 0.00022 0.00027 0.00037 0.00027 0.00033 -0.00060 -0.00057 -0.00075 -0.00063 -0.00059 -0.00077 -0.00057 -0.00053 -0.00071 -0.00107 -0.00102 -0.00101 -0.00066 -0.00060 -0.00060 -0.00125 -0.00120 -0.00120 0.00103 0.00096 0.00137 0.00067 0.00060 0.00100 0.00129 0.00123 0.00163 0.00076 0.00060 0.00070 0.00075 0.00059 0.00069 0.00089 0.00074 0.00083 -0.00045 -0.00055 -0.00051 -0.00055 -0.00066 -0.00062 -0.00073 -0.00084 -0.00080 -0.00076 -0.00076 -0.00078 -0.00076 -0.00076 -0.00078 -0.00064 -0.00064 -0.00066 -0.00150 -0.00155 -0.00152 -0.00157 -0.00162 -0.00158 -0.00145 -0.00151 -0.00147 -0.00032 -0.00033 -0.00035 -0.00016 -0.00018 -0.00019 -0.00042 -0.00044 -0.00045 2.81625 2.76894 2.78301 2.84272 2.74867 2.80608 2.80254 2.79615 2.78865 2.83929 2.77991 1.87091 2.92018 2.88051 2.09308 2.91557 2.93630 2.08915 2.09117 2.07685 2.92160 2.08840 2.89403 2.88737 2.09807 2.07936 2.89976 2.88686 2.08153 2.08537 2.08584 2.08505 2.08536 2.08290 2.08570 2.08448 2.08591 2.08597 2.08265 2.08484 1.91538 1.91321 1.90911 1.86151 1.88606 1.90820 1.83451 1.89747 1.91199 2.01189 1.90713 1.89865 1.90518 1.82707 1.92637 1.83428 1.97718 1.98531 1.88728 1.93444 1.94751 1.79327 1.95841 1.93692 2.00124 1.85815 1.87594 1.82910 1.84959 2.05604 1.87962 1.78010 1.93652 2.00573 1.91258 1.94446 1.83294 1.90172 1.90805 1.93816 1.88211 1.99387 1.81968 1.91830 1.89249 1.94237 1.96466 1.92293 1.83982 1.94256 1.88031 1.88154 1.91811 1.99536 1.93202 1.91493 1.92032 1.88670 1.91040 1.89888 1.92233 1.91863 1.92180 1.89964 1.90235 1.89872 1.91819 1.92787 1.92493 1.89129 1.90297 1.89800 1.92271 1.91752 1.92109 1.90054 1.90039 1.90126 0.40192 2.56516 -1.64532 1.94757 -0.06638 -2.28445 2.19648 0.24014 -1.90280 0.02180 -2.05579 2.03726 -1.58371 0.44701 2.63339 -0.30071 1.75227 -2.33406 2.75239 0.63485 -1.43768 -0.43441 1.60082 -2.48192 0.34230 -1.74116 2.43909 0.04338 -2.03299 2.06513 3.12644 -1.20365 0.96454 1.48019 -0.56614 -2.64767 -0.60848 -2.65481 1.54685 -2.75244 1.48442 -0.59711 1.34122 -2.97195 -0.76699 -2.88832 -0.91830 1.28665 -0.73985 1.23017 -2.84806 2.84272 -1.42793 0.66851 -1.48888 0.52365 2.62009 0.68868 2.70121 -1.48553 1.71134 -0.41584 -2.46587 -0.29519 -2.42238 1.81078 -2.46763 1.68837 -0.36166 -0.59370 1.47338 -2.64125 -2.62154 -0.55447 1.61409 1.47318 -2.74293 -0.57437 1.12577 -3.07661 -0.98803 -0.88489 1.19591 -2.99869 -3.01808 -0.93728 1.15131 1.14669 -3.04340 -0.95178 3.13043 -1.05966 1.03197 -0.98920 1.10390 -3.08766 -3.00823 -0.92227 1.17636 -0.99866 1.08731 -3.09725 1.13961 -3.05761 -0.95898 -1.06548 1.02827 3.12188 -3.06150 -0.96776 1.12586 1.10345 -3.08599 -0.99238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.006636 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282797e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 8 12 10 12 11 14 13 14 9 26 9 11 19 9 10 20 21 22 13 23 15 16 24 25 17 18 27 28 29 30 31 32 33 34 35 36 37 38 1.4903 1.4655 1.473 1.5042 1.4543 1.485 1.4831 1.4795 1.4756 1.5025 1.4711 0.99 1.5452 1.5243 1.1076 1.5428 1.5537 1.1055 1.1066 1.099 1.546 1.1051 1.5315 1.528 1.1103 1.1004 1.5345 1.5277 1.1015 1.1035 1.1038 1.1034 1.1035 1.1022 1.1037 1.1031 1.1038 1.1038 1.1021 1.1033 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 10 11 13 9 1 1 1 9 9 11 2 2 2 9 9 10 6 6 6 7 7 8 1 1 1 3 3 8 4 4 4 7 7 13 2 2 2 3 3 15 5 5 5 11 11 24 4 4 4 5 5 17 12 12 12 27 27 28 12 12 12 30 30 31 14 14 14 33 33 34 14 14 14 36 36 37 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 18 18 18 18 18 18 10 12 12 14 14 26 9 11 19 11 19 19 9 10 20 10 20 20 7 8 21 8 21 21 3 8 22 8 22 22 7 13 23 13 23 23 3 15 16 15 16 16 11 24 25 24 25 25 5 17 18 17 18 18 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.7381 109.6138 109.3772 106.6582 108.059 109.3364 105.1127 108.7117 109.5507 115.274 109.2638 108.7904 109.1444 104.6644 110.3643 105.1049 113.3005 113.7642 108.1351 110.8337 111.5839 102.7377 112.2101 110.984 114.6617 106.4515 107.4747 104.8063 105.9865 117.8056 107.6902 101.9839 110.9518 114.9401 109.5771 111.4087 105.017 108.957 109.337 111.0467 107.8289 114.2416 104.2538 109.9216 108.43 111.2895 112.5713 110.1691 105.4172 111.3092 107.737 107.7954 109.9054 114.3143 110.6965 109.7208 110.0194 108.1025 109.4582 108.7977 110.1424 109.9281 110.1137 108.841 108.9938 108.7886 109.9 110.4603 110.2915 108.3666 109.0331 108.7445 110.1603 109.869 110.0677 108.8932 108.8857 108.934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 12 12 12 8 8 8 12 12 12 10 10 10 14 14 14 11 11 11 14 14 14 13 13 13 26 26 26 1 1 1 11 11 11 19 19 19 1 1 1 9 9 9 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 4 4 4 7 7 7 23 23 23 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 15 15 15 4 4 4 5 5 5 18 18 18 4 4 4 5 5 5 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 10 10 10 8 8 8 12 12 12 10 10 10 12 12 12 11 11 11 14 14 14 13 13 13 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 11 19 3 8 22 9 10 20 3 15 16 1 8 22 2 15 16 7 13 23 5 17 18 11 24 25 4 17 18 7 8 21 6 8 21 6 8 21 6 8 21 4 13 23 4 13 23 4 13 23 6 7 21 6 7 21 6 7 21 1 3 22 1 3 22 1 3 22 5 24 25 5 24 25 5 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 23.0213 146.966 -94.2721 111.6153 -3.7752 -130.8517 125.8851 13.8007 -108.9814 1.231 -117.801 116.7046 -90.6798 25.66 150.9443 -17.2474 100.3734 -133.7609 157.7169 36.3738 -82.3668 -24.8473 91.7592 -142.1704 19.685 -99.6902 139.8232 2.4141 -116.5606 118.2603 179.1796 -68.927 55.3084 84.7874 -32.4532 -151.7191 -34.8811 -152.1217 88.6124 -157.7241 85.0353 -34.2306 76.8806 -170.2471 -43.9026 -165.4529 -52.5805 73.764 -42.3581 70.5142 -163.1413 162.9375 -81.7562 38.3609 -85.2688 30.0375 150.1546 39.5306 154.8369 -85.046 97.9938 -23.8812 -141.3622 -16.9516 -138.8266 103.6924 -141.4588 96.6662 -20.8149 -34.0598 84.384 -151.3722 -150.2464 -31.8026 92.4412 84.3558 -157.2004 -32.9566 64.5275 -176.2452 -56.5804 -50.6689 68.5584 -171.7769 -172.8813 -53.654 66.0108 65.744 -174.3307 -54.4884 179.4043 -60.6704 59.1719 -56.64 63.2853 -176.8724 -172.2731 -52.7531 67.4873 -57.129 62.391 -177.3686 65.378 -175.1019 -54.8615 -61.0294 58.9343 178.8903 -175.4019 -55.4383 64.5178 63.2472 -176.7892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12479999999988 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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 1.13235 0.85930 0.94712 0.89972 1.03330 1.25730 1.14695 0.21006 0.41031 0.29146 1.13233 0.85932 0.94248 0.92198 1.24065 1.08172 1.12268 0.36950 0.22941 0.35495 1.13236 0.85927 0.94881 0.90506 1.15698 1.20569 1.07678 0.29414 0.37605 0.26025 1.13234 0.85930 0.94359 0.92866 0.99815 1.11355 1.32850 0.18998 0.30618 0.44732 1.13234 0.85935 0.94491 0.90623 1.07185 1.11754 1.25201 0.29517 0.28338 0.38396 1.13227 0.85950 0.94115 0.91238 1.22383 0.99621 1.25063 0.44387 0.21552 0.44621 1.17435 0.81389 0.74569 0.56781 0.88685 0.89766 0.80656 0.02457 0.13862 0.08732 1.17433 0.81385 0.74903 0.54625 0.90396 0.89186 0.81601 0.11687 0.17408 0.05228 1.17433 0.81397 0.74460 0.56562 0.87598 0.81217 0.91033 0.05502 0.04815 0.18823 1.17444 0.81395 0.76188 0.49196 0.73481 0.80444 0.99602 0.06886 0.09113 0.17655 1.17432 0.81394 0.74946 0.52482 0.88424 0.78152 0.93719 0.04311 0.01740 0.16261 1.17455 0.81382 0.77375 0.37643 0.89292 0.86017 0.71722 0.00937 0.00005 0.02208 1.17429 0.81411 0.74805 0.59222 0.73201 0.97725 0.93242 0.05348 0.24006 0.10909 1.17455 0.81381 0.77128 0.38393 0.77683 0.81516 0.87547 -0.01659 0.00801 0.04024 1.17419 0.81422 0.72939 0.67802 0.93756 0.87716 0.92453 0.23395 0.13891 0.19420 1.17420 0.81424 0.73001 0.67127 0.86882 0.92992 0.93777 0.12376 0.22697 0.22449 1.17420 0.81424 0.73039 0.66890 0.91325 0.93517 0.88788 0.18719 0.23517 0.16017 1.17421 0.81422 0.73040 0.66959 0.92937 0.89495 0.91077 0.21856 0.16496 0.20333 0.51751 0.22117 0.52161 0.21427 0.52057 0.22149 0.52008 0.22441 0.51780 0.20588 0.52085 0.28247 0.51802 0.23242 0.49637 0.15136 0.51194 0.24164 0.51072 0.26322 0.51186 0.27216 0.51145 0.26436 0.51100 0.25808 0.51424 0.26239 0.51185 0.26797 0.51324 0.25622 0.51132 0.26542 0.51152 0.26281 0.51379 0.26293 0.51184 0.26807 2.6242 -2.7659 -2.1360 4.3703 -105.5119 -99.5683 -110.7968 -7.9942 -2.4250 -3.0450 -0.2196 5.7241 -5.5045 -7.9942 -2.4250 -3.0450 44.5025 -39.8463 5.9560 24.4376 19.0092 15.7254 -6.4944 -8.0933 -6.6095 -6.8105 -5550.1495 -912.5642 -548.2944 -68.3680 -69.3943 -35.0502 38.9833 22.5956 6.8710 -1067.1969 -1064.1119 -267.2297 -34.8338 6.0367 -0.0489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,8,10,14,12,6,5,1,4,2,3/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6s7s8;s1s3s8;s4s7;s2s3;s5s11;s4s5;s12;s12;s14;s14;s7;s8;s9;s10;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169625 0.000000 2.457919 2.371813 0.000000 3.016795 5.312961 5.268496 0.000000 4.808883 6.529449 7.097041 2.372435 0.000000 3.062528 3.739263 4.507231 4.243475 4.477858 0.000000 1.490321 3.034330 3.422629 2.428359 3.728372 2.442714 0.000000 2.418992 1.472975 2.384112 4.822496 5.929975 2.481641 2.412313 0.000000 2.410323 2.457717 3.572823 3.835721 4.513533 1.471056 1.545244 1.542787 0.000000 1.465514 2.396349 1.454309 4.436703 6.034493 3.147277 2.417439 1.553731 2.458366 0.000000 2.449914 4.535146 4.783919 1.483088 2.385522 2.781375 1.524296 3.776737 2.592784 3.667181 0.000000 3.213477 1.504247 1.484981 5.577990 7.228447 4.808623 3.608832 2.433095 3.566887 2.398593 5.109868 0.000000 3.860467 5.215433 6.007023 2.354103 1.475559 3.120347 2.588620 4.570420 3.095098 4.888504 1.545994 6.069840 0.000000 4.420720 6.603954 6.729579 1.479541 1.502485 5.039108 3.680537 6.072930 4.880437 5.820405 2.376264 6.995563 2.410241 0.000000 3.511591 2.470801 2.486760 5.151439 6.930535 5.518453 3.708806 3.482621 4.139057 3.311945 5.065570 1.531455 5.974141 6.526078 0.000000 4.627576 2.473766 2.434998 7.105235 8.719811 5.955523 5.086585 3.474910 4.811612 3.562195 6.599225 1.527951 7.513207 8.522774 2.569343 0.000000 5.028515 7.637796 7.432648 2.488753 2.453867 5.635918 4.616578 6.900692 5.781128 6.438586 3.201618 7.952434 3.440254 1.534516 7.605578 9.468159 0.000000 5.397304 7.273998 7.478157 2.429013 2.480790 6.290852 4.625222 7.015861 5.884755 6.788777 3.608230 7.553812 3.477094 1.527701 6.793219 9.056523 2.572758 0.000000 2.133690 2.917687 3.553087 2.518590 3.917264 3.370887 1.107609 2.855110 2.178051 2.959221 2.153584 3.370235 2.915458 3.769391 3.064644 4.866371 4.948551 4.359486 0.000000 3.324512 2.127235 2.991973 5.775959 6.689908 2.652200 3.385100 1.105510 2.225226 2.240664 4.602683 3.101494 5.282821 6.958342 4.372694 3.744954 7.696942 7.986938 3.921196 0.000000 3.353831 2.572132 4.278480 4.264215 4.581254 2.141550 2.214744 2.197161 1.106601 3.391225 3.117034 3.897692 3.135855 5.152729 4.318260 5.045866 6.236834 5.984394 2.407410 2.750336 0.000000 2.079153 3.330144 2.050184 5.011815 6.558650 3.389589 3.205480 2.283641 3.153126 1.099022 4.190795 3.275256 5.463118 6.330594 4.294634 4.177596 6.718020 7.429262 3.925826 2.537624 4.175160 0.000000 2.566792 5.031526 4.974576 2.143149 2.857106 2.648274 2.161887 4.004008 2.957669 3.705497 1.105149 5.567038 2.204259 2.826082 5.729107 7.002483 3.111850 4.257812 3.056512 4.665643 3.698413 3.936282 0.000000 4.144835 4.851031 5.994184 2.824091 2.127540 3.453989 2.695913 4.493705 3.046108 5.037976 2.206638 5.783958 1.110277 3.002129 5.574176 7.179968 4.288797 3.660731 2.650744 5.248871 2.729335 5.780013 3.102518 0.000000 4.338151 5.535181 6.428438 3.302476 2.101110 2.753800 3.143279 4.705623 3.189537 5.176681 2.215125 6.545540 1.100354 3.263347 6.669069 7.914959 3.979532 4.432735 3.685929 5.213233 3.219600 5.613381 2.441677 1.812721 0.000000 3.896734 3.943135 4.960618 5.202786 5.245446 0.990045 3.312142 2.737569 2.026986 3.685411 3.736256 5.155218 3.865394 5.943402 6.022502 6.118395 6.544181 7.170883 4.137544 2.530537 2.388208 3.848835 3.606140 4.075325 3.331659 0.000000 2.847175 2.762259 2.682284 4.088249 5.948953 5.061599 2.940071 3.426923 3.722932 3.109752 4.149600 2.179688 5.103209 5.457108 1.101507 3.513507 6.538135 5.717545 2.208274 4.463349 3.975436 4.124524 4.866123 4.772504 5.886839 5.706972 0.000000 4.117859 3.431692 2.808363 5.759487 7.722462 6.447645 4.571140 4.367649 5.127809 3.912509 5.849715 2.168797 6.870618 7.148390 1.103531 2.776971 8.140020 7.328561 3.962920 5.200981 5.392642 4.756072 6.450583 6.529920 7.610220 6.980321 1.785073 0.000000 4.345024 2.687870 3.436247 5.644501 7.181751 5.932137 4.217429 3.957669 4.478692 4.152105 5.546507 2.172801 6.212019 6.910718 1.103782 2.876883 8.130357 7.037043 3.411955 4.789562 4.381222 5.182443 6.332029 5.626031 6.908333 6.349229 1.800467 1.794742 0.000000 5.367141 2.769195 3.403204 7.580359 9.057201 6.461595 5.579048 4.039223 5.226025 4.412358 7.095254 2.170970 7.841091 8.941913 2.804807 1.103359 10.011624 9.357378 5.200542 4.302147 5.230617 5.131538 7.619085 7.360229 8.259621 6.560484 3.838609 3.072398 2.671761 0.000000 5.041094 3.433958 2.683587 7.531592 9.341526 6.767707 5.713414 4.312337 5.649617 4.046372 7.180959 2.168367 8.222199 8.985422 2.852926 1.103527 9.860315 9.463361 5.473305 4.622942 5.981726 4.543018 7.545207 7.943170 8.691068 7.005987 3.811534 2.615088 3.303766 1.794880 0.000000 4.862454 2.676499 2.673477 7.552439 9.048860 5.782433 5.365775 3.359758 4.835437 3.572663 6.862285 2.169759 7.760897 8.956059 3.512508 1.102230 9.822242 9.636988 5.346884 3.297814 5.127149 3.970433 7.135913 7.499798 8.019558 5.802655 4.334656 3.802220 3.847308 1.795536 1.793375 0.000000 6.060740 8.545998 8.481749 3.435693 2.669455 6.335144 5.525068 7.802542 6.580442 7.447754 4.048799 8.949419 3.925110 2.173904 8.585942 10.469850 1.103701 2.873832 5.832477 8.561356 6.937105 7.722815 3.963467 4.745419 4.328278 7.181561 7.515249 9.152810 9.043955 10.972999 10.900315 10.814319 0.000000 4.650223 7.377154 7.090524 2.698933 2.721272 5.011460 4.366160 6.461146 5.382479 5.971532 2.945981 7.744006 3.354959 2.180562 7.608644 9.227157 1.103062 3.517294 4.932857 7.151253 5.963473 6.104638 2.490934 4.364622 3.660949 5.895911 6.594972 8.174942 8.209140 9.844653 9.642588 9.466132 1.789449 0.000000 5.218520 7.998467 7.511227 2.811757 3.424239 6.339895 5.056492 7.326416 6.369240 6.659165 3.811425 8.111613 4.327496 2.178991 7.666528 9.609694 1.103824 2.799063 5.311495 8.172766 6.900724 6.907634 3.717067 5.098694 4.961666 7.289024 6.588328 8.060739 8.262750 10.196657 9.883227 10.023936 1.797550 1.793798 0.000000 5.476730 7.527202 7.436807 2.685024 3.441331 6.860844 4.965397 7.328130 6.369611 6.894116 4.093546 7.588745 4.311418 2.171344 6.718910 9.069191 2.859393 1.103847 4.648044 8.345508 6.575957 7.509766 4.676142 4.515548 5.301175 7.788581 5.633886 7.097312 7.043542 9.414997 9.351041 9.713764 3.300652 3.829831 2.641482 0.000000 5.374294 6.784902 7.259432 2.662596 2.689846 6.187995 4.427543 6.712248 5.589604 6.662419 3.673093 7.122589 3.377339 2.166321 6.276765 8.585990 3.513659 1.102096 3.944794 7.704836 5.515060 7.430819 4.537649 3.216071 4.398457 7.010347 5.254123 6.870727 6.367511 8.770514 9.044097 9.214426 3.843675 4.333589 3.821109 1.794697 0.000000 6.403584 8.264753 8.545573 3.396362 2.766903 7.018403 5.578191 7.964826 6.743049 7.796120 4.433678 8.617137 4.038855 2.169719 7.868389 10.120273 2.808147 1.103251 5.364894 8.895859 6.783881 8.400025 4.983524 4.254279 4.853028 7.859560 6.801164 8.417269 8.067053 10.398138 10.551637 10.682257 2.667868 3.834581 3.099139 1.795553 1.794669 0.000000 0.8819474 0.2190470 0.2002567 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= 216 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9846 LenP2D= 31684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.31D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.045558036043 -919.146163211157 -0.100605175114 -919.399321145737 -0.253157934580 -919.414063690972 -0.014742545236 -919.418351884919 -0.004288193947 -919.418557146146 -0.000205261226 -919.418566993299 -0.000009847154 -919.418743818120 -0.000176824821 -919.418743902621 -0.000000084501 -919.418744221254 -0.000000318633 -919.418744277119 -0.000000055865 -919.418744281887 -0.000000004768 -919.418744282102 -0.000000000215 -919.418744282077 0.000000000025 -919.418744282123 -0.000000000046 -919.418744282 15 9.168099052807e+02 -5.201034045575e+03 1.840854238135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03245326e+00 -1.08820256e+00 -8.40377583e-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 8 8 8 8 8 8 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 -0.002091374 0.009322851 0.022592389 -0.009149602 -0.002172663 -0.020126282 -0.003438613 -0.002964525 0.020945180 0.012053181 0.023430932 -0.001308910 -0.017589493 -0.018418992 -0.002161747 -0.019482023 -0.010151022 0.020748864 -0.015444801 0.006269137 -0.007871892 0.002029403 -0.020447996 -0.003956268 -0.003127099 0.005880935 -0.020995478 -0.003195203 -0.009648163 0.030620302 0.023396677 -0.017539821 0.008612912 0.043457285 0.045508217 -0.025035167 0.011296184 -0.017424470 -0.017972612 -0.043093282 0.037014836 0.014184733 -0.006984483 0.005143971 -0.004944952 0.007432593 -0.004848556 0.003214471 -0.003357280 -0.005973685 0.006622376 0.002267257 0.006388032 -0.006476235 -0.003277128 -0.000267402 -0.011840180 0.000879768 -0.010378029 0.003328337 0.003884737 0.003299954 -0.010564200 0.003415035 0.002945559 0.007584465 0.005688209 -0.011710979 0.001180659 0.009778607 0.003798038 -0.007839781 -0.002090129 -0.005514549 0.000446496 0.005796902 -0.015880776 -0.000112717 -0.005961834 -0.000574781 0.001801501 0.004069474 0.001730170 0.003041489 0.004165995 -0.000535042 -0.004861154 0.000344747 0.002187384 -0.005342875 0.001490636 0.004819839 0.002202177 0.000179638 -0.006029472 0.003221804 -0.005423873 0.000412590 -0.002604358 0.002853353 -0.005152271 0.002162527 0.000539444 0.005760252 0.000613504 -0.000142296 0.004032806 0.004288315 0.004593978 -0.000734306 -0.004401985 -0.005764587 -0.001578003 0.001004291 0.045508217 0.012487617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.450704704691 -919.450789320031 -0.000084615340 -919.450789766730 -0.000000446699 -919.450783871896 0.000005894834 -919.450783714883 0.000000157014 -919.450784433234 -0.000000718352 -919.450784479755 -0.000000046520 -919.450784491750 -0.000000011995 -919.450784492004 -0.000000000254 -919.450784492064 -0.000000000060 -919.450784492079 -0.000000000015 -919.450784492 11 9.152431214550e+02 -5.147172536020e+03 1.815270495092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788167 -18.782365 -18.780902 -18.772154 -18.763505 -18.757887 -10.014383 -10.007430 -9.996528 -9.979377 -9.976714 -9.965261 -9.955480 -9.944755 -9.893333 -9.890860 -9.881111 -9.880331 -1.006516 -0.975075 -0.959555 -0.939864 -0.909591 -0.886709 -0.741519 -0.738833 -0.701712 -0.668898 -0.635918 -0.631474 -0.623841 -0.580758 -0.568381 -0.535253 -0.529870 -0.507216 -0.493738 -0.477005 -0.457952 -0.447589 -0.429182 -0.422512 -0.414461 -0.407393 -0.405129 -0.393697 -0.391420 -0.373104 -0.365945 -0.357086 -0.354850 -0.350755 -0.346899 -0.336045 -0.335370 -0.326466 -0.323774 -0.322169 -0.314400 -0.310409 -0.293719 -0.289591 -0.276983 -0.268421 -0.253194 -0.243603 -0.226477 -0.219770 -0.212237 -0.200398 0.003345 0.035722 0.042512 0.056525 0.058799 0.076637 0.083427 0.085633 0.097416 0.104860 0.106523 0.110305 0.116130 0.117130 0.124864 0.127800 0.129975 0.131559 0.138107 0.142189 0.149655 0.151958 0.158788 0.169513 0.170274 0.180163 0.182248 0.183552 0.186749 0.192438 0.192766 0.198660 0.204523 0.212872 0.214197 0.229300 0.231412 0.246585 0.258200 0.260980 0.268899 0.274447 0.276712 0.284580 0.292673 0.295287 0.312933 0.322103 0.325339 0.333763 0.339183 0.344181 0.351286 0.358002 0.360575 0.361215 0.381209 0.387768 0.391407 0.402555 0.411262 0.414262 0.421097 0.425065 0.431413 0.436620 0.442653 0.464295 0.488099 0.504556 0.509464 0.537672 0.565450 0.574858 0.605485 0.628551 0.644813 0.680276 0.700872 0.765582 0.784525 0.797692 0.810876 0.823590 0.851993 0.864181 0.868258 0.875931 0.888289 0.900549 0.920504 0.933914 0.941316 0.946373 0.954977 0.987464 0.989514 1.008650 1.016410 1.026907 1.036778 1.044873 1.051654 1.066648 1.077049 1.090771 1.095224 1.107792 1.111402 1.121085 1.123837 1.127168 1.142348 1.164341 1.180682 1.197061 1.216940 1.236620 1.242792 1.256857 1.271742 1.303575 1.312832 1.338400 1.371358 1.471085 1.706421 1.715326 1.759937 1.815600 1.833154 1.875040 22.395101 22.445572 22.479992 22.525568 22.552422 22.576871 22.611445 22.626528 22.630980 22.641524 22.644328 22.666926 41.501951 41.525689 41.540748 41.566611 41.582454 41.589806 29.118142 29.116934 29.116005 29.116318 29.116724 29.117437 15.962456 15.959755 15.962241 15.958177 15.956826 15.957032 15.957367 15.958016 15.955029 15.954939 15.955016 15.955334 2.189701 2.237331 2.475201 2.564158 2.750745 2.770478 1.591726 1.703072 1.694660 1.699504 1.364735 1.723296 1.373299 1.704909 1.741982 1.601193 1.664594 1.761758 1.626945 1.200495 1.577363 1.543012 1.485708 1.344394 1.449334 1.356152 1.370834 1.395220 1.319629 1.201337 1.334034 1.321702 1.305526 1.181968 1.452058 1.149164 1.413054 1.456809 1.940711 1.373420 1.501665 1.733547 2.102784 2.177122 2.273858 2.428810 2.232753 2.331944 2.296682 2.368629 2.294282 2.274530 1.818235 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2.736165 2.821753 2.831286 2.850112 2.868513 2.900109 2.834181 2.899240 2.915561 2.938368 3.077822 3.007487 3.269079 3.336374 5.094659 5.141275 4.949057 5.367332 5.427934 5.227355 57.409204 57.410521 57.414107 57.413650 57.400229 57.395688 57.381535 57.383456 57.375342 57.392814 57.397988 57.388100 105.847130 105.841623 105.842856 105.846029 105.845943 105.844511 9.152431214550D+02 PT4817.400S 2017-07-26T13:34:19.000+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 O O O O O O 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 -0.187852 -0.255001 -0.215394 -0.247572 -0.246744 -0.421572 -0.143331 -0.238516 -0.188404 -0.114049 -0.088626 0.359632 -0.372970 0.357294 -0.702139 -0.701462 -0.706563 -0.710365 0.261314 0.264123 0.257932 0.255514 0.276312 0.196673 0.249561 0.352271 0.246421 0.226058 0.215973 0.224184 0.230917 0.223366 0.220181 0.230541 0.223258 0.225666 0.223284 0.220088 0.00000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78817 -18.78237 -18.78090 -18.77215 -18.76350 -18.75789 -10.01438 -10.00743 -9.99653 -9.97938 -9.97671 -9.96526 -9.95548 -9.94476 -9.89333 -9.89086 -9.88111 -9.88033 -1.00652 -0.97507 -0.95955 -0.93986 -0.90959 -0.88671 -0.74152 -0.73883 -0.70171 -0.66890 -0.63592 -0.63147 -0.62384 -0.58076 -0.56838 -0.53525 -0.52987 -0.50722 -0.49374 -0.47700 -0.45795 -0.44759 -0.42918 -0.42251 -0.41446 -0.40739 -0.40513 -0.39370 -0.39142 -0.37310 -0.36594 -0.35709 -0.35485 -0.35076 -0.34690 -0.33605 -0.33537 -0.32647 -0.32377 -0.32217 -0.31440 -0.31041 -0.29372 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13244 0.85923 0.95108 0.91888 1.01993 1.27760 1.10047 0.22685 0.43489 0.30385 1.13243 0.85928 0.94551 0.93465 1.23586 1.04349 1.11944 0.39686 0.24454 0.38675 1.13244 0.85924 0.95129 0.91468 1.15008 1.19844 1.05535 0.32284 0.38520 0.27766 1.13244 0.85926 0.94743 0.94381 0.99079 1.06242 1.34391 0.22136 0.31526 0.46934 1.13244 0.85929 0.94889 0.91996 1.06134 1.07598 1.25788 0.32692 0.28316 0.41876 1.13235 0.85945 0.94359 0.92682 1.21967 0.96280 1.25544 0.46910 0.21207 0.46854 1.17444 0.81388 0.74482 0.58924 0.87424 0.90722 0.77334 0.01540 0.13587 0.07369 1.17447 0.81390 0.74704 0.56795 0.86461 0.88323 0.80289 0.09945 0.18581 0.04356 1.17446 0.81397 0.74457 0.58644 0.85232 0.77694 0.91817 0.04792 0.03354 0.20920 1.17458 0.81395 0.76468 0.51903 0.71596 0.78432 0.98134 0.07087 0.09557 0.17991 1.17444 0.81393 0.74877 0.55150 0.86985 0.74209 0.94397 0.03651 0.01309 0.17034 1.17474 0.81379 0.77723 0.42021 0.90888 0.80627 0.68365 0.01543 0.00388 0.02964 1.17441 0.81415 0.74691 0.60761 0.72968 0.93678 0.92414 0.06245 0.19520 0.13048 1.17472 0.81380 0.77394 0.42154 0.74832 0.79966 0.85706 -0.00459 0.00821 0.04873 1.17422 0.81427 0.72820 0.68846 0.92727 0.87783 0.92221 0.22011 0.13836 0.19116 1.17422 0.81427 0.72922 0.68448 0.85431 0.93721 0.93406 0.11648 0.23287 0.21138 1.17423 0.81429 0.72955 0.67586 0.91093 0.93028 0.88054 0.19063 0.22854 0.15067 1.17422 0.81426 0.72917 0.68377 0.92838 0.88567 0.91050 0.21444 0.15513 0.20261 0.51245 0.24380 0.51554 0.23873 0.51328 0.23164 0.51623 0.23121 0.51272 0.23055 0.51544 0.30057 0.51366 0.24256 0.48739 0.16292 0.51012 0.23519 0.50727 0.27093 0.50732 0.27391 0.50750 0.27389 0.50693 0.26607 0.50875 0.25701 0.50745 0.26861 0.51052 0.25812 0.50808 0.27463 0.50739 0.27099 0.50885 0.25783 0.50792 0.27584 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 O O O O O O 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 -0.225230 -0.298807 -0.247209 -0.286021 -0.284624 -0.449834 -0.102138 -0.182895 -0.157545 -0.100202 -0.064475 0.366269 -0.321814 0.358608 -0.682072 -0.688505 -0.685530 -0.698159 0.243753 0.245724 0.255080 0.252569 0.256727 0.183990 0.243787 0.349687 0.254684 0.221804 0.218777 0.218609 0.226993 0.234243 0.223940 0.231358 0.217284 0.221616 0.233323 0.216234 0.00000 8.60862075e-01 -8.91514708e-01 -7.05085518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1881 -2.2660 -1.7921 3.6241 -105.8724 -96.9191 -111.3681 -6.1198 -4.7555 -3.1529 -1.1525 7.8007 -6.6482 -6.1198 -4.7555 -3.1529 27.9029 -39.5440 5.9718 19.1351 30.4298 20.7003 -5.9233 -5.9639 -7.4134 -7.9332 -5526.0149 -956.5282 -564.3070 -10.3133 -130.1548 19.3800 53.8317 -23.6376 5.6275 -1065.4242 -1086.6292 -283.5282 -44.8532 -6.4434 12.9781 0 -919.4507845 5.561E-9 2.971E-5 -0.8568668,5.7996576,-4.9427908,-4.5499492,-3.5355629,-2.3440887 C01 [X(C12H20O6)] 0.8608621 -0.8915147 -0.7050855 @ 0.000069390 -0.000033332 -0.000015477 -0.000029214 -0.000097957 0.000029275 0.000048751 0.000047961 -0.000010670 0.000053391 -0.000018593 0.000030002 -0.000024273 0.000026614 -0.000002158 -0.000001797 -0.000002937 0.000003500 0.000011226 -0.000003947 0.000005125 0.000082291 0.000077674 -0.000092265 -0.000005498 -0.000006229 0.000006682 -0.000166904 -0.000025592 0.000026297 -0.000042918 0.000029640 0.000008386 0.000013619 0.000053299 0.000051200 0.000055367 -0.000022454 -0.000019753 -0.000081951 -0.000003665 -0.000017060 0.000004633 -0.000009717 0.000004489 -0.000013685 -0.000008591 -0.000005972 0.000019032 0.000003865 -0.000005228 0.000006326 -0.000012617 -0.000002948 -0.000008728 0.000003595 0.000001326 -0.000010435 -0.000011118 0.000012559 0.000006330 0.000004088 0.000000339 0.000016970 -0.000000219 -0.000000883 0.000005426 -0.000002292 -0.000005834 -0.000000762 0.000001102 0.000002096 0.000001357 0.000002377 0.000002074 0.000000807 0.000001265 -0.000008146 0.000004687 0.000002777 -0.000000479 -0.000003381 -0.000000773 0.000009970 0.000000639 0.000009567 0.000002886 0.000000338 -0.000000565 0.000002050 -0.000000386 0.000001831 0.000001736 -0.000001489 0.000003327 0.000008943 -0.000006341 0.000000448 0.000001797 -0.000005414 -0.000007742 -0.000010950 0.000002027 -0.000005232 -0.000004185 -0.000002078 0.000002246 -0.000003975 0.000001877 0.000001533 -0.000000297 0.000000774 0.000000362 -0.000004452 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,8,10,14,12,6,5,1,4,2,3/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6s7s8;s1s3s8;s4s7;s2s3;s5s11;s4s5;s12;s12;s14;s14;s7;s8;s9;s10;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000101782 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,8,10,14,12,6,5,1,4,2,3/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6s7s8;s1s3s8;s4s7;s2s3;s5s11;s4s5;s12;s12;s14;s14;s7;s8;s9;s10;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15190.inp" -scrdir="/scratch/" chk=000101782-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101782 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 16 16 16 16 16 16 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 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 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 0 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 (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| 0.000177 0.000048 0.048012 0.015612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.675268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.2081849958 220 512 220 70 70 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 38 38 38 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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,8,10,14,12,6,5,1,4,2,3/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6s7s8;s1s3s8;s4s7;s2s3;s5s11;s4s5;s12;s12;s14;s14;s7;s8;s9;s10;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169625 0.000000 2.457918 2.371813 0.000000 3.016795 5.312961 5.268495 0.000000 4.808884 6.529450 7.097041 2.372435 0.000000 3.062527 3.739263 4.507231 4.243475 4.477859 0.000000 1.490321 3.034330 3.422629 2.428359 3.728373 2.442714 0.000000 2.418992 1.472976 2.384112 4.822495 5.929975 2.481641 2.412313 0.000000 2.410322 2.457718 3.572823 3.835721 4.513533 1.471057 1.545244 1.542787 0.000000 1.465514 2.396349 1.454309 4.436703 6.034493 3.147277 2.417439 1.553730 2.458366 0.000000 2.449915 4.535146 4.783919 1.483088 2.385523 2.781375 1.524296 3.776737 2.592784 3.667181 0.000000 3.213477 1.504246 1.484981 5.577990 7.228447 4.808623 3.608832 2.433095 3.566887 2.398593 5.109867 0.000000 3.860468 5.215433 6.007022 2.354103 1.475560 3.120347 2.588619 4.570420 3.095098 4.888504 1.545994 6.069839 0.000000 4.420720 6.603954 6.729578 1.479541 1.502485 5.039108 3.680537 6.072930 4.880436 5.820405 2.376264 6.995563 2.410241 0.000000 3.511591 2.470801 2.486759 5.151439 6.930535 5.518453 3.708805 3.482621 4.139056 3.311944 5.065570 1.531455 5.974141 6.526078 0.000000 4.627575 2.473765 2.434998 7.105234 8.719811 5.955523 5.086585 3.474909 4.811612 3.562195 6.599225 1.527951 7.513206 8.522773 2.569342 0.000000 5.028515 7.637796 7.432647 2.488754 2.453867 5.635918 4.616578 6.900692 5.781128 6.438586 3.201618 7.952434 3.440254 1.534516 7.605578 9.468159 0.000000 5.397304 7.273998 7.478156 2.429012 2.480789 6.290852 4.625222 7.015860 5.884754 6.788777 3.608229 7.553812 3.477094 1.527700 6.793219 9.056523 2.572758 0.000000 2.133691 2.917687 3.553087 2.518590 3.917264 3.370887 1.107609 2.855110 2.178050 2.959222 2.153583 3.370235 2.915458 3.769391 3.064644 4.866371 4.948551 4.359486 0.000000 3.324512 2.127236 2.991973 5.775958 6.689908 2.652199 3.385100 1.105510 2.225226 2.240664 4.602683 3.101494 5.282820 6.958342 4.372694 3.744954 7.696941 7.986937 3.921196 0.000000 3.353831 2.572133 4.278481 4.264215 4.581254 2.141550 2.214744 2.197162 1.106601 3.391226 3.117034 3.897692 3.135854 5.152729 4.318260 5.045866 6.236834 5.984394 2.407410 2.750337 0.000000 2.079152 3.330144 2.050184 5.011814 6.558649 3.389588 3.205480 2.283641 3.153126 1.099022 4.190794 3.275255 5.463117 6.330594 4.294633 4.177596 6.718020 7.429261 3.925825 2.537624 4.175160 0.000000 2.566791 5.031526 4.974575 2.143148 2.857106 2.648274 2.161886 4.004007 2.957668 3.705497 1.105149 5.567038 2.204259 2.826082 5.729106 7.002482 3.111850 4.257812 3.056511 4.665642 3.698413 3.936282 0.000000 4.144836 4.851032 5.994183 2.824090 2.127540 3.453990 2.695913 4.493705 3.046109 5.037976 2.206638 5.783958 1.110277 3.002129 5.574176 7.179968 4.288797 3.660730 2.650743 5.248871 2.729335 5.780013 3.102518 0.000000 4.338151 5.535181 6.428438 3.302476 2.101109 2.753800 3.143279 4.705624 3.189537 5.176682 2.215125 6.545540 1.100353 3.263346 6.669069 7.914959 3.979532 4.432734 3.685928 5.213233 3.219600 5.613381 2.441677 1.812721 0.000000 3.896734 3.943135 4.960617 5.202785 5.245446 0.990045 3.312142 2.737568 2.026986 3.685411 3.736256 5.155217 3.865394 5.943402 6.022501 6.118394 6.544181 7.170882 4.137543 2.530536 2.388208 3.848835 3.606140 4.075326 3.331660 0.000000 2.847176 2.762259 2.682284 4.088248 5.948953 5.061598 2.940071 3.426923 3.722932 3.109753 4.149600 2.179689 5.103209 5.457108 1.101508 3.513507 6.538135 5.717544 2.208274 4.463349 3.975437 4.124524 4.866123 4.772504 5.886839 5.706972 0.000000 4.117859 3.431692 2.808363 5.759486 7.722462 6.447645 4.571140 4.367649 5.127808 3.912510 5.849715 2.168798 6.870617 7.148390 1.103531 2.776972 8.140020 7.328560 3.962920 5.200981 5.392643 4.756072 6.450583 6.529920 7.610220 6.980320 1.785073 0.000000 4.345025 2.687869 3.436247 5.644501 7.181752 5.932137 4.217429 3.957669 4.478691 4.152106 5.546507 2.172801 6.212019 6.910718 1.103783 2.876883 8.130357 7.037042 3.411955 4.789562 4.381223 5.182443 6.332029 5.626031 6.908333 6.349229 1.800467 1.794742 0.000000 5.367141 2.769195 3.403204 7.580359 9.057201 6.461595 5.579049 4.039223 5.226025 4.412358 7.095254 2.170971 7.841091 8.941913 2.804807 1.103359 10.011625 9.357378 5.200543 4.302148 5.230618 5.131539 7.619085 7.360230 8.259621 6.560484 3.838610 3.072398 2.671761 0.000000 5.041094 3.433958 2.683586 7.531592 9.341526 6.767706 5.713414 4.312337 5.649617 4.046371 7.180959 2.168367 8.222198 8.985421 2.852925 1.103527 9.860314 9.463360 5.473305 4.622942 5.981727 4.543018 7.545207 7.943170 8.691068 7.005987 3.811535 2.615089 3.303767 1.794880 0.000000 4.862454 2.676499 2.673477 7.552439 9.048860 5.782432 5.365775 3.359758 4.835437 3.572662 6.862285 2.169759 7.760896 8.956059 3.512507 1.102231 9.822242 9.636988 5.346884 3.297814 5.127150 3.970432 7.135912 7.499799 8.019558 5.802655 4.334656 3.802221 3.847308 1.795536 1.793375 0.000000 6.060741 8.545998 8.481749 3.435694 2.669454 6.335144 5.525067 7.802542 6.580442 7.447755 4.048800 8.949418 3.925111 2.173904 8.585942 10.469849 1.103701 2.873831 5.832477 8.561355 6.937105 7.722814 3.963468 4.745419 4.328277 7.181561 7.515249 9.152810 9.043955 10.973000 10.900315 10.814319 0.000000 4.650223 7.377154 7.090523 2.698933 2.721271 5.011459 4.366159 6.461146 5.382479 5.971533 2.945981 7.744006 3.354959 2.180562 7.608644 9.227157 1.103062 3.517294 4.932857 7.151253 5.963473 6.104637 2.490934 4.364623 3.660949 5.895911 6.594972 8.174942 8.209140 9.844653 9.642587 9.466132 1.789449 0.000000 5.218520 7.998467 7.511226 2.811757 3.424239 6.339895 5.056492 7.326416 6.369240 6.659165 3.811425 8.111613 4.327496 2.178991 7.666527 9.609693 1.103824 2.799062 5.311494 8.172765 6.900724 6.907633 3.717067 5.098693 4.961666 7.289024 6.588327 8.060738 8.262750 10.196657 9.883226 10.023936 1.797550 1.793799 0.000000 5.476731 7.527203 7.436807 2.685024 3.441330 6.860844 4.965397 7.328130 6.369611 6.894117 4.093546 7.588745 4.311418 2.171344 6.718911 9.069191 2.859393 1.103847 4.648044 8.345508 6.575957 7.509766 4.676142 4.515548 5.301174 7.788581 5.633887 7.097312 7.043542 9.414998 9.351042 9.713764 3.300651 3.829830 2.641481 0.000000 5.374294 6.784902 7.259431 2.662595 2.689847 6.187994 4.427543 6.712248 5.589604 6.662419 3.673093 7.122588 3.377340 2.166321 6.276764 8.585990 3.513660 1.102096 3.944793 7.704835 5.515060 7.430818 4.537649 3.216070 4.398457 7.010346 5.254123 6.870726 6.367510 8.770514 9.044097 9.214426 3.843675 4.333589 3.821108 1.794697 0.000000 6.403585 8.264754 8.545573 3.396363 2.766903 7.018403 5.578192 7.964826 6.743049 7.796121 4.433679 8.617138 4.038856 2.169720 7.868389 10.120273 2.808147 1.103251 5.364894 8.895859 6.783881 8.400025 4.983525 4.254279 4.853028 7.859560 6.801164 8.417269 8.067053 10.398139 10.551637 10.682257 2.667868 3.834582 3.099139 1.795552 1.794670 0.000000 C12H20O6 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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,8,10,14,12,6,5,1,4,2,3/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6s7s8;s1s3s8;s4s7;s2s3;s5s11;s4s5;s12;s12;s14;s14;s7;s8;s9;s10;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8819475 0.2190470 0.2002567 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= 11026 NPrTT= 55716 LenC2= 9846 LenP2D= 31684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.31D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.095611400046 -919.177492056691 -0.081880656645 -919.425437302485 -0.247945245794 -919.445822661827 -0.020385359342 -919.450434304545 -0.004611642718 -919.450695694350 -0.000261389805 -919.450710078504 -0.000014384154 -919.450712812236 -0.000002733732 -919.450752473758 -0.000039661522 -919.450752895966 -0.000000422208 -919.450752842805 0.000000053161 -919.450752952507 -0.000000109701 -919.450752954689 -0.000000002183 -919.450752954847 -0.000000000157 -919.450752954856 -0.000000000010 -919.450752955 15 9.152433153160e+02 -5.147173092153e+03 1.815270838886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908182. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.35D+02 1.41D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.39D+01 4.67D-01. 114 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.75D-02 3.07D-02. 114 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.13D-05 3.76D-04. 69 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.12D-09 3.11D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.44D-13 3.49D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.281 -0.358 141.057 3.181 1.716 120.265 238.211 4.380 226.863 2.119 -2.795 210.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2814.100S 2017-07-27T15:00:48.000+02:00 -18.78816 -18.78236 -18.78088 -18.77214 -18.76350 -18.75789 -10.01438 -10.00743 -9.99653 -9.97937 -9.97672 -9.96526 -9.95548 -9.94476 -9.89333 -9.89086 -9.88112 -9.88032 -1.00651 -0.97508 -0.95955 -0.93986 -0.90958 -0.88671 -0.74152 -0.73883 -0.70171 -0.66890 -0.63592 -0.63147 -0.62384 -0.58076 -0.56838 -0.53525 -0.52987 -0.50722 -0.49373 -0.47700 -0.45795 -0.44759 -0.42918 -0.42251 -0.41446 -0.40739 -0.40513 -0.39370 -0.39142 -0.37310 -0.36594 -0.35708 -0.35485 -0.35076 -0.34690 -0.33604 -0.33537 -0.32647 -0.32377 -0.32217 -0.31440 -0.31041 -0.29372 -0.28959 -0.27698 -0.26842 -0.25319 -0.24359 -0.22647 -0.21976 -0.21224 -0.20040 0.00335 0.03572 0.04251 0.05653 0.05880 0.07664 0.08343 0.08564 0.09742 0.10487 0.10652 0.11031 0.11614 0.11713 0.12487 0.12780 0.12999 0.13156 0.13811 0.14219 0.14966 0.15196 0.15880 0.16951 0.17027 0.18017 0.18225 0.18356 0.18675 0.19244 0.19278 0.19866 0.20452 0.21287 0.21420 0.22931 0.23141 0.24659 0.25820 0.26099 0.26890 0.27445 0.27672 0.28459 0.29268 0.29530 0.31294 0.32211 0.32534 0.33377 0.33919 0.34420 0.35131 0.35801 0.36059 0.36124 0.38121 0.38778 0.39141 0.40256 0.41127 0.41427 0.42112 0.42506 0.43143 0.43664 0.44266 0.46432 0.48812 0.50457 0.50946 0.53771 0.56545 0.57486 0.60551 0.62855 0.64481 0.68027 0.70088 0.76557 0.78453 0.79769 0.81089 0.82360 0.85200 0.86419 0.86826 0.87593 0.88830 0.90056 0.92051 0.93392 0.94132 0.94638 0.95497 0.98747 0.98952 1.00866 1.01641 1.02690 1.03678 1.04488 1.05165 1.06665 1.07705 1.09078 1.09522 1.10779 1.11141 1.12108 1.12384 1.12717 1.14235 1.16435 1.18068 1.19706 1.21694 1.23662 1.24279 1.25686 1.27175 1.30357 1.31283 1.33841 1.37136 1.47111 1.70642 1.71533 1.75994 1.81560 1.83316 1.87506 22.39510 22.44558 22.48000 22.52557 22.55242 22.57687 22.61145 22.62653 22.63098 22.64153 22.64433 22.66693 41.50196 41.52570 41.54075 41.56662 41.58247 41.58981 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 O O O O O O 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 -0.225292 -0.298869 -0.247280 -0.286028 -0.284723 -0.449865 -0.102044 -0.182971 -0.157477 -0.100124 -0.064615 0.366478 -0.321725 0.358783 -0.682142 -0.688574 -0.685398 -0.698382 0.243775 0.245738 0.255077 0.252572 0.256741 0.183980 0.243778 0.349682 0.254682 0.221813 0.218780 0.218620 0.227005 0.234240 0.223895 0.231334 0.217258 0.221664 0.233353 0.216263 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 O O O O O O C C C C C C C C C C C C -0.225292 -0.298869 -0.247280 -0.286028 -0.284723 -0.100183 0.141731 0.062767 0.097599 0.152449 0.192126 0.366478 0.106032 0.358783 0.013134 -0.008709 -0.012911 -0.027103 0.00000 -8.75980887e-01 8.26951269e-01 -7.63179478e-01 1.76281428e+02 -3.58075383e-01 1.41057120e+02 3.18145609e+00 1.71637411e+00 1.20264603e+02 -12.5650 0.0003 0.0004 0.0007 2.0999 12.8606 27.7023 39.5952 55.7039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6143 39.5708 55.6182 60.8492 81.2233 86.6760 106.6148 163.2399 164.9347 173.9809 206.3329 215.4896 221.5205 253.7535 283.7022 293.0465 302.2907 317.7061 326.9383 350.0314 355.8191 412.9857 417.3143 430.6343 466.1234 498.1104 513.7729 599.4516 613.3247 634.0804 660.5260 718.1457 725.4790 738.3976 746.0428 784.6161 823.4266 840.1385 856.8962 876.0841 897.2902 920.3886 921.7974 931.4137 935.7657 946.8178 978.2354 982.6308 983.6682 988.8187 1011.5181 1025.1853 1043.5959 1049.5114 1071.4879 1137.6806 1138.6876 1143.3076 1165.3395 1172.1163 1206.6976 1209.9889 1218.5260 1240.1166 1248.9665 1252.1648 1262.3713 1265.7154 1276.1839 1288.1002 1298.9781 1325.5846 1330.4254 1365.2160 1375.2725 1379.7681 1381.1909 1390.2517 1392.4360 1447.2299 1450.5452 1452.5218 1453.4993 1466.4415 1468.3639 1471.6072 1475.4487 1482.2746 2961.1630 2996.3421 2998.8317 3000.6613 3001.9253 3004.3443 3016.5179 3023.7647 3032.8575 3098.0446 3098.0968 3098.9035 3101.9688 3106.3206 3106.5516 3107.8827 3112.0784 3112.9279 3117.0282 3568.2304 3.6221 4.0933 3.6223 4.3584 4.1229 4.6028 3.4279 2.2582 1.3178 1.0511 3.0796 1.1565 1.2226 3.0235 1.2803 3.1918 2.5117 3.5343 3.1399 3.1148 3.0582 3.1833 3.4446 3.6108 3.5855 4.3395 3.9938 5.3183 4.6396 5.2020 3.7619 5.4468 7.7190 3.9465 5.1785 4.8122 5.2381 4.4799 3.0886 3.3647 2.8548 1.5489 1.5260 2.9840 2.6595 2.6078 3.7744 1.4114 1.3961 4.0187 4.4860 3.9617 2.2701 2.6477 2.5647 1.9136 1.9227 1.7733 1.2820 1.2502 1.9247 2.6755 2.2621 2.7143 2.2777 1.6290 1.3762 1.2963 1.4079 1.3836 1.3760 1.1689 1.1983 1.5364 1.5181 1.3463 1.4302 1.2236 1.2217 1.0499 1.0497 1.0491 1.0493 1.0574 1.0638 1.0473 1.0538 1.0856 1.0690 1.0353 1.0784 1.0391 1.0355 1.0360 1.0863 1.0876 1.0858 1.0967 1.1001 1.1000 1.1004 1.0995 1.0897 1.0994 1.1008 1.1006 1.1004 1.0665 0.0016 0.0038 0.0066 0.0095 0.0160 0.0204 0.0230 0.0355 0.0211 0.0187 0.0772 0.0316 0.0353 0.1147 0.0607 0.1615 0.1352 0.2102 0.1977 0.2248 0.2281 0.3199 0.3534 0.3945 0.4590 0.6344 0.6211 1.1260 1.0283 1.2323 0.9670 1.6551 2.3936 1.2678 1.6982 1.7455 2.0925 1.8630 1.3362 1.5216 1.3542 0.7731 0.7640 1.5252 1.3721 1.3774 2.1281 0.8029 0.7959 2.3151 2.7043 2.4532 1.4566 1.7183 1.7349 1.4593 1.4688 1.3657 1.0258 1.0119 1.6512 2.3079 1.9789 2.4595 2.0934 1.5048 1.2921 1.2235 1.3510 1.3526 1.3680 1.2102 1.2497 1.6871 1.6917 1.5100 1.6075 1.3934 1.3957 1.2956 1.3013 1.3041 1.3061 1.3397 1.3514 1.3363 1.3517 1.4053 5.5225 5.4763 5.7137 5.5125 5.4981 5.5095 5.8237 5.8589 5.8842 6.2016 6.2209 6.2237 6.2382 6.2506 6.1962 6.2568 6.2813 6.2837 6.2992 8.0004 3.4177 0.4592 4.6281 1.1504 1.0374 1.7262 3.3419 1.0263 0.2322 0.0745 2.0459 0.5106 0.6079 2.4704 88.5396 17.6497 34.4729 7.5346 1.3402 10.1327 6.6008 7.0211 0.4255 5.2470 7.0865 22.9629 11.3339 10.7178 5.1384 5.7847 9.8907 19.1548 9.0243 59.7771 36.1617 10.5112 15.8673 31.7201 21.1826 27.1819 71.0205 6.7117 7.9719 125.9371 62.9868 72.2464 43.2294 6.4106 3.9263 121.3500 109.3598 67.0417 43.0032 11.0483 8.9849 104.9296 7.6058 16.3686 16.8652 23.8820 20.1973 153.3000 66.4804 56.8755 46.0650 4.6604 4.2762 4.0423 9.7351 1.3337 2.9712 2.6720 1.3372 6.0755 5.0831 61.7129 24.9900 26.2642 23.5650 1.1912 2.0152 3.5922 3.8117 5.2967 0.5718 18.9675 13.6970 1.7510 67.3557 12.8253 5.8345 6.0565 13.8550 15.5009 41.4812 18.6794 38.4240 14.0417 2.2479 2.0883 29.8765 34.5867 24.0533 26.7258 19.0414 31.4750 26.7347 10.7470 8 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