Gaussian 09 GINC-KIMIK2098 CBGUSER 000148421 EM64L-G09RevD.01 22-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 244.15809999999988 0 1 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12668.inp" -scrdir="/scratch/" chk=000148421.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 000148421 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 6 27 9 10 36 19 39 6 9 10 11 7 20 8 13 9 12 21 22 23 24 25 14 17 15 26 15 16 18 19 28 29 30 31 32 33 34 35 37 38 1.4199 0.9727 1.2186 1.4128 0.9722 1.4217 0.9724 1.5639 1.5284 1.5351 1.5293 1.5017 1.0948 1.3892 1.3864 1.4554 1.3826 1.0949 1.0957 1.0962 1.0957 1.0953 1.3947 1.4905 1.3988 1.0857 1.405 1.4971 1.4951 1.5295 1.097 1.0972 1.0947 1.0947 1.0915 1.0962 1.0948 1.0935 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 19 6 6 6 9 9 10 1 1 1 5 5 7 6 6 8 7 7 9 2 2 5 3 3 3 5 5 21 5 5 5 23 23 24 8 8 14 7 7 15 12 12 15 13 13 14 14 14 14 19 19 28 12 12 12 30 30 31 15 15 15 33 33 34 4 4 4 16 16 37 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 27 36 39 9 10 11 10 11 11 5 7 20 7 20 20 8 13 13 9 12 12 5 8 8 5 21 22 21 22 22 23 24 25 24 25 25 14 17 17 15 26 26 15 16 16 14 18 18 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 37 38 37 38 38 108.9722 108.0673 107.5159 103.7786 110.4109 114.3011 107.7442 109.9031 110.3354 112.8561 107.612 108.3057 103.8419 112.5018 111.6113 112.8342 127.4535 119.6798 108.4419 123.0207 128.5333 126.102 124.3237 109.5484 108.1965 108.2016 108.8552 110.8775 112.3645 108.2472 111.1117 111.5823 111.066 106.7368 107.8031 108.3517 117.3491 121.8019 120.848 118.6293 120.0755 121.2941 120.5721 119.8335 119.5943 120.7484 118.5736 120.6777 112.778 111.9992 110.9196 110.4634 108.9537 101.094 110.0641 110.8904 114.6877 108.9338 108.289 103.6838 111.3138 110.6528 111.6002 106.8708 106.3351 109.8754 109.6251 108.2445 107.85 112.1358 111.4531 107.3777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 36 36 36 39 39 39 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 1 1 5 5 20 20 6 6 13 13 6 6 8 8 7 7 12 12 7 7 9 9 8 8 17 17 8 8 8 14 14 14 7 7 26 26 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 14 14 14 14 28 28 28 29 29 29 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 10 10 10 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 7 20 5 21 22 16 37 38 1 7 20 1 7 20 1 7 20 2 8 2 8 2 8 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 8 13 8 13 8 13 9 12 9 12 15 26 15 26 2 5 2 5 14 17 14 17 15 16 15 16 30 31 32 30 31 32 14 18 14 18 13 18 13 18 19 28 29 19 28 29 33 34 35 33 34 35 4 37 38 4 37 38 4 37 38 70.6096 -43.3572 -164.157 78.3901 -161.4128 -43.9875 -60.6987 61.9006 177.7837 -104.1928 12.0408 132.8815 140.5886 -103.1778 17.6629 15.4982 131.7318 -107.4274 170.5112 -11.2849 -72.3923 105.8116 47.8665 -133.9296 52.2342 -66.2741 172.44 -60.4649 -178.9732 59.7409 179.5492 61.0409 -60.2449 178.4266 -62.5806 58.4306 -65.3796 53.6132 174.6244 53.2964 172.2892 -66.6996 110.3021 -67.5937 -9.5609 172.5433 -130.9988 51.1054 2.6262 -178.0542 -179.2963 0.0232 177.9424 -1.6737 0.1746 -179.4416 -175.9345 5.8227 4.7949 -173.4479 -0.1485 -179.7981 179.0263 -0.6233 0.0751 -179.8754 179.7282 -0.2223 -80.075 40.532 157.541 100.2876 -139.1054 -22.0964 -0.2455 179.9418 179.3657 -0.4469 0.1206 179.9293 -179.9288 -0.1201 89.9495 -35.4029 -147.5267 -90.0014 144.6462 32.5224 -6.3446 112.3394 -124.9766 173.8426 -67.4734 55.2106 178.4401 58.183 -62.2339 -55.3792 -175.6362 63.9468 54.8212 -65.4359 174.1472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10815 LenP2D= 35246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.34D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00308 0.00368 0.00386 0.00430 0.00597 0.00817 0.00885 0.01245 0.01380 0.01407 0.01515 0.01566 0.01703 0.01723 0.01964 0.02072 0.02186 0.02220 0.02575 0.04257 0.04317 0.04418 0.04858 0.05149 0.05356 0.05416 0.05488 0.05674 0.05753 0.05836 0.06203 0.06818 0.06984 0.07117 0.07233 0.07323 0.07646 0.09240 0.11270 0.11726 0.11815 0.12822 0.13954 0.14162 0.14518 0.15697 0.15756 0.15905 0.15990 0.16002 0.16005 0.16005 0.16021 0.16026 0.16033 0.16074 0.16206 0.17312 0.17967 0.21512 0.22099 0.22609 0.23420 0.24146 0.24571 0.24939 0.25002 0.25040 0.25095 0.25774 0.27665 0.28803 0.29350 0.29710 0.31369 0.32167 0.32974 0.33002 0.33676 0.33871 0.34062 0.34091 0.34119 0.34134 0.34168 0.34222 0.34249 0.34272 0.34276 0.34293 0.34338 0.34378 0.34429 0.34484 0.35018 0.35307 0.36154 0.38797 0.40959 0.42339 0.43330 0.44547 0.45392 0.46952 0.49035 0.49087 0.52874 0.52895 0.53141 0.90913 RFO step: Lambda=-2.52610125D-07. 1 2 3 0.00133011 0.00000235 0.00000000 0.00000229 0.00000042 0.00000042 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 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 2.76929 1.87340 2.39591 2.77343 1.87509 2.77496 1.87178 2.96545 2.93361 2.91951 2.93322 2.87751 2.08951 2.68515 2.64819 2.80848 2.68938 2.08516 2.09512 2.08635 2.09070 2.08863 2.69927 2.87107 2.68176 2.06969 2.71359 2.87860 2.87212 2.93511 2.08605 2.09176 2.09281 2.07861 2.08854 2.08336 2.09242 2.08933 2.09908 2.08257 1.89992 1.87743 1.90640 1.79311 1.97586 1.94174 1.93897 1.89449 1.91545 2.02261 1.99899 1.80932 1.81163 1.89272 1.92838 1.94433 2.23437 2.10391 1.88610 2.12038 2.27669 2.15065 2.24518 1.88711 1.95312 1.83867 1.93603 1.91297 1.91567 1.90554 1.92225 1.95523 1.92037 1.87648 1.89213 1.89575 2.05480 2.10496 2.12314 2.08450 2.09796 2.10066 2.10425 2.08638 2.09213 2.09825 2.07133 2.11358 1.95582 1.93877 1.93215 1.87498 1.89593 1.86269 1.93703 1.93320 1.94946 1.89095 1.86151 1.88900 1.93472 1.94556 1.95729 1.87686 1.87827 1.86729 1.95768 1.93934 1.82220 1.92804 1.92826 1.88444 1.17968 -0.92971 -3.03214 1.28152 -2.92407 -0.86434 -1.10742 1.06032 3.08745 -2.61213 -0.40477 1.64610 1.57849 -2.49732 -0.44645 -0.58817 1.61920 -2.61311 -2.72661 0.39314 -0.60868 2.51107 1.49893 -1.66450 1.13618 -0.89696 -2.98965 -0.87086 -2.90400 1.28650 -2.96607 1.28397 -0.80871 -2.99918 -0.91156 1.19915 -1.03855 1.04906 -3.12341 1.08353 -3.11204 -1.00133 2.52126 -0.65737 0.29908 -2.87955 -1.72683 1.37773 -0.05307 3.08163 3.12240 -0.02608 -3.09024 0.03951 0.01132 3.14107 2.89504 -0.22316 -0.23883 2.92616 0.02142 3.13775 -3.12878 -0.01246 -0.00300 -3.11314 -3.11905 0.05400 -1.97255 0.12867 2.23577 1.14278 -3.03919 -0.93210 0.00690 -3.12794 -3.12282 0.02552 -0.01106 3.12362 3.09897 -0.04953 1.54908 -0.54831 -2.61455 -1.56128 2.62451 0.55827 -0.08568 2.00443 -2.18547 3.06272 -1.13035 0.96293 -3.05945 1.04972 -1.03426 -0.92529 -3.09930 1.09990 1.08349 -1.09052 3.10869 -0.00007 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00003 0.00002 0.00007 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00006 0.00008 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00002 -0.00001 0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00007 0.00001 -0.00013 0.00010 0.00003 0.00000 0.00013 -0.00005 0.00021 -0.00008 -0.00020 -0.00005 0.00000 0.00019 0.00000 -0.00008 -0.00007 -0.00004 -0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00006 0.00000 0.00005 0.00004 -0.00007 0.00004 0.00002 0.00000 0.00000 0.00004 -0.00022 0.00015 0.00007 0.00014 -0.00013 -0.00008 -0.00001 0.00001 0.00002 -0.00003 -0.00005 0.00006 0.00007 -0.00006 -0.00005 0.00003 0.00022 -0.00014 -0.00003 -0.00001 -0.00227 -0.00211 -0.00218 0.00049 0.00082 0.00063 -0.00041 -0.00061 -0.00049 0.00028 0.00015 0.00017 0.00053 0.00040 0.00042 0.00042 0.00029 0.00031 -0.00067 -0.00024 -0.00081 -0.00038 -0.00083 -0.00040 -0.00098 -0.00127 -0.00111 -0.00088 -0.00117 -0.00100 -0.00086 -0.00115 -0.00098 0.00085 0.00081 0.00086 0.00100 0.00096 0.00101 0.00081 0.00077 0.00082 -0.00008 -0.00009 0.00004 0.00003 0.00002 0.00001 -0.00020 0.00011 -0.00019 0.00012 -0.00028 -0.00027 -0.00028 -0.00028 0.00074 0.00029 0.00040 -0.00006 0.00009 0.00006 0.00047 0.00045 -0.00013 0.00041 -0.00010 0.00043 -0.00160 -0.00156 -0.00154 -0.00163 -0.00159 -0.00157 0.00024 -0.00068 0.00023 -0.00069 -0.00003 0.00091 -0.00057 0.00037 0.00054 0.00046 0.00028 0.00108 0.00100 0.00082 0.00134 0.00140 0.00126 0.00041 0.00048 0.00034 -0.00063 -0.00052 -0.00040 -0.00058 -0.00047 -0.00035 -0.00049 -0.00038 -0.00026 0.00001 0.00010 -0.00017 -0.00006 0.00000 -0.00011 0.00005 -0.00016 0.00062 -0.00022 -0.00001 0.00017 -0.00004 -0.00007 -0.00003 0.00019 0.00012 0.00007 0.00018 0.00004 -0.00006 0.00010 0.00010 0.00009 0.00001 0.00000 0.00009 0.00000 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00006 0.00007 0.00006 0.00025 0.00007 0.00002 0.00004 0.00013 -0.00038 -0.00036 0.00048 0.00018 0.00009 -0.00016 -0.00006 0.00000 -0.00006 0.00010 -0.00008 -0.00002 0.00003 0.00004 -0.00008 -0.00015 0.00040 -0.00024 -0.00011 0.00004 0.00017 0.00051 -0.00001 -0.00060 -0.00005 -0.00012 0.00043 0.00006 -0.00049 0.00016 -0.00001 0.00015 -0.00014 0.00005 -0.00012 0.00007 -0.00007 -0.00008 0.00015 0.00002 -0.00006 0.00004 0.00027 -0.00008 0.00001 -0.00005 -0.00018 0.00001 0.00024 -0.00005 -0.00020 -0.00017 -0.00006 0.00025 -0.00003 0.00003 -0.00007 0.00009 0.00009 -0.00010 -0.00002 0.00017 0.00002 0.00003 -0.00002 -0.00020 -0.00588 -0.00602 -0.00589 0.00207 0.00265 0.00205 -0.00129 -0.00113 -0.00126 -0.00045 -0.00026 -0.00036 -0.00003 0.00017 0.00007 -0.00080 -0.00060 -0.00071 0.00017 0.00031 0.00003 0.00017 0.00016 0.00030 -0.00021 -0.00051 -0.00009 -0.00001 -0.00032 0.00011 0.00037 0.00006 0.00049 0.00243 0.00239 0.00281 0.00233 0.00229 0.00270 0.00193 0.00189 0.00230 0.00040 0.00044 0.00015 0.00019 0.00022 0.00025 0.00009 0.00025 0.00005 0.00021 -0.00026 -0.00003 -0.00021 0.00001 -0.00007 -0.00021 -0.00025 -0.00039 -0.00005 0.00009 0.00015 0.00029 -0.00010 0.00003 -0.00025 -0.00012 -0.00267 -0.00276 -0.00262 -0.00252 -0.00262 -0.00247 0.00006 -0.00031 -0.00016 -0.00053 0.00010 0.00048 -0.00003 0.00035 0.00082 0.00076 0.00079 0.00095 0.00089 0.00092 0.00210 0.00221 0.00206 0.00173 0.00184 0.00169 -0.00133 -0.00157 -0.00133 -0.00130 -0.00154 -0.00130 -0.00140 -0.00164 -0.00140 2.76929 1.87350 2.39574 2.77337 1.87509 2.77485 1.87183 2.96530 2.93423 2.91929 2.93321 2.87768 2.08947 2.68508 2.64816 2.80867 2.68950 2.08523 2.09530 2.08639 2.09065 2.08872 2.69937 2.87116 2.68177 2.06969 2.71368 2.87860 2.87217 2.93514 2.08605 2.09175 2.09281 2.07862 2.08855 2.08333 2.09241 2.08939 2.09913 2.08265 1.89997 1.87768 1.90647 1.79313 1.97590 1.94187 1.93858 1.89413 1.91594 2.02279 1.99908 1.80916 1.81157 1.89272 1.92832 1.94443 2.23429 2.10388 1.88613 2.12042 2.27661 2.15050 2.24558 1.88687 1.95301 1.83871 1.93620 1.91348 1.91566 1.90494 1.92220 1.95511 1.92080 1.87653 1.89164 1.89591 2.05479 2.10511 2.12300 2.08455 2.09784 2.10073 2.10418 2.08631 2.09227 2.09827 2.07127 2.11363 1.95609 1.93869 1.93216 1.87493 1.89575 1.86271 1.93727 1.93315 1.94926 1.89078 1.86145 1.88925 1.93468 1.94558 1.95721 1.87695 1.87836 1.86719 1.95767 1.93951 1.82222 1.92807 1.92824 1.88424 1.17380 -0.93573 -3.03803 1.28359 -2.92142 -0.86229 -1.10870 1.05920 3.08618 -2.61259 -0.40503 1.64574 1.57847 -2.49716 -0.44639 -0.58897 1.61859 -2.61382 -2.72645 0.39344 -0.60865 2.51124 1.49909 -1.66420 1.13597 -0.89748 -2.98973 -0.87087 -2.90432 1.28661 -2.96570 1.28404 -0.80822 -2.99674 -0.90917 1.20195 -1.03622 1.05135 -3.12071 1.08546 -3.11015 -0.99903 2.52166 -0.65693 0.29923 -2.87936 -1.72661 1.37799 -0.05298 3.08188 3.12245 -0.02587 -3.09049 0.03948 0.01111 3.14108 2.89497 -0.22337 -0.23908 2.92576 0.02137 3.13783 -3.12863 -0.01217 -0.00310 -3.11311 -3.11929 0.05388 -1.97522 0.12591 2.23315 1.14025 -3.04180 -0.93457 0.00696 -3.12825 -3.12299 0.02498 -0.01096 3.12410 3.09894 -0.04918 1.54990 -0.54755 -2.61376 -1.56033 2.62540 0.55919 -0.08358 2.00664 -2.18341 3.06445 -1.12851 0.96462 -3.06078 1.04815 -1.03559 -0.92659 -3.10084 1.09860 1.08209 -1.09215 3.10729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000020 0.008389 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.736856e-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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 6 27 9 10 36 19 39 6 9 10 11 7 20 8 13 9 12 21 22 23 24 25 14 17 15 26 15 16 18 19 28 29 30 31 32 33 34 35 37 38 1.4654 0.9914 1.2679 1.4676 0.9923 1.4684 0.9905 1.5692 1.5524 1.5449 1.5522 1.5227 1.1057 1.4209 1.4014 1.4862 1.4232 1.1034 1.1087 1.104 1.1064 1.1053 1.4284 1.5193 1.4191 1.0952 1.436 1.5233 1.5199 1.5532 1.1039 1.1069 1.1075 1.1 1.1052 1.1025 1.1073 1.1056 1.1108 1.1021 -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 = 0.0001|-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 = 0.0001|-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|-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 6 10 19 6 6 6 9 9 10 1 1 1 5 5 7 6 6 8 7 7 9 2 2 5 3 3 3 5 5 21 5 5 5 23 23 24 8 8 14 7 7 15 12 12 15 13 13 14 14 14 14 19 19 28 12 12 12 30 30 31 15 15 15 33 33 34 4 4 4 16 16 37 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 27 36 39 9 10 11 10 11 11 5 7 20 7 20 20 8 13 13 9 12 12 5 8 8 5 21 22 21 22 22 23 24 25 24 25 25 14 17 17 15 26 26 15 16 16 14 18 18 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 37 38 37 38 38 108.8572 107.5689 109.2285 102.7378 113.2086 111.2534 111.0947 108.5464 109.7475 115.887 114.5335 103.6664 103.7987 108.4447 110.4882 111.4017 128.0198 120.545 108.0654 121.4886 130.4446 123.2232 128.6395 108.1234 111.9055 105.3478 110.9263 109.6048 109.76 109.1795 110.1368 112.0265 110.0293 107.5141 108.411 108.6187 117.7313 120.6054 121.6469 119.4332 120.2043 120.3591 120.5645 119.5409 119.8701 120.221 118.6784 121.0995 112.0602 111.0831 110.704 107.4286 108.6287 106.7245 110.9838 110.7643 111.6956 108.3435 106.6569 108.2318 110.8511 111.4722 112.1443 107.5359 107.6172 106.9878 112.1668 111.1159 104.4045 110.4683 110.4813 107.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 27 27 27 36 36 36 39 39 39 9 9 9 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 1 1 5 5 20 20 6 6 13 13 6 6 8 8 7 7 12 12 7 7 9 9 8 8 17 17 8 8 8 14 14 14 7 7 26 26 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 14 14 14 14 28 28 28 29 29 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 10 10 10 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 7 20 5 21 22 16 37 38 1 7 20 1 7 20 1 7 20 2 8 2 8 2 8 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 8 13 8 13 8 13 9 12 9 12 15 26 15 26 2 5 2 5 14 17 14 17 15 16 15 16 30 31 32 30 31 32 14 18 14 18 13 18 13 18 19 28 29 19 28 29 33 34 35 33 34 35 4 37 38 4 37 38 4 37 67.5906 -53.2684 -173.7288 73.4255 -167.5371 -49.523 -63.4502 60.752 176.8977 -149.6643 -23.1915 94.3148 90.441 -143.0862 -25.5799 -33.6995 92.7733 -149.7204 -156.2235 22.525 -34.8748 143.8737 85.8825 -95.369 65.0986 -51.3921 -171.2941 -49.8965 -166.3872 73.7108 -169.9431 73.5662 -46.3357 -171.8401 -52.2287 68.7061 -59.5046 60.1069 -178.9584 62.0819 -178.3066 -57.3719 144.4575 -37.6644 17.1359 -164.986 -98.94 78.9382 -3.0405 176.5646 178.9004 -1.4945 -177.0575 2.2639 0.6486 179.9699 165.8736 -12.7861 -13.6839 167.6564 1.2272 179.7796 -179.2661 -0.7138 -0.1718 -178.3696 -178.7082 3.094 -113.0186 7.3725 128.0999 65.4762 -174.1327 -53.4052 0.3956 -179.2177 -178.9246 1.462 -0.6338 178.9701 177.5582 -2.838 88.7559 -31.4161 -149.8027 -89.4546 150.3734 31.9868 -4.9092 114.8455 -125.2181 175.481 -64.7644 55.1721 -175.2937 60.1447 -59.2585 -53.0153 -177.5769 63.0199 62.0795 -62.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.392834 0.000000 4.199786 3.542390 0.000000 8.650069 7.261130 7.728027 0.000000 2.487396 2.452733 2.388970 8.219850 0.000000 1.419900 3.617403 2.810584 7.899621 1.563950 0.000000 2.358251 3.473117 3.103105 6.428539 2.413426 1.501651 0.000000 3.282700 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0.76120 0.37612 0.92672 0.93584 0.75442 -0.11764 -0.14659 0.19788 1.17421 0.81359 0.74936 0.40796 0.93506 0.92747 0.81485 0.02649 -0.01587 0.23000 1.17453 0.81349 0.78665 0.33668 0.94365 0.86994 0.70135 0.14482 0.10862 0.19385 1.17435 0.81411 0.74374 0.62316 0.82087 0.97253 0.82185 0.10746 0.27069 0.09580 1.17420 0.81428 0.72346 0.70319 0.88701 0.94010 0.90027 0.18979 0.22750 0.18948 1.17433 0.81366 0.75721 0.38155 0.93924 0.92041 0.75408 -0.04000 -0.05326 0.18913 1.17429 0.81389 0.74764 0.57372 0.92490 0.94672 0.78326 0.20512 0.27988 0.23509 1.17430 0.81375 0.74824 0.44176 0.91289 0.91751 0.79387 -0.12686 -0.09743 0.18628 1.17437 0.81377 0.75952 0.37265 0.92703 0.91475 0.75371 -0.07157 -0.21534 0.18802 1.17418 0.81405 0.71910 0.72004 0.88672 0.93713 0.88998 0.17196 0.20746 0.15170 1.17411 0.81425 0.72260 0.70695 0.94941 0.88763 0.93147 0.21446 0.16844 0.25598 1.17413 0.81423 0.72338 0.72694 0.91738 0.91303 0.92873 0.22091 0.22018 0.22525 1.17436 0.81420 0.74724 0.58406 0.74039 0.95878 0.91050 0.06314 0.25247 0.10216 0.51847 0.20211 0.51993 0.24285 0.52025 0.25884 0.51123 0.25519 0.51445 0.27794 0.51230 0.24567 0.51991 0.20937 0.49655 0.16238 0.51532 0.21947 0.51997 0.25331 0.51017 0.23548 0.50959 0.22574 0.51801 0.24035 0.51533 0.23504 0.51231 0.24855 0.51466 0.25448 0.49714 0.14365 0.52356 0.27563 0.52055 0.24745 0.50005 0.16308 -1.9612 2.0937 -0.8977 3.0060 -113.9074 -119.5885 -115.3788 -14.3318 4.1960 -2.1654 2.3842 -3.2969 0.9127 -14.3318 4.1960 -2.1654 44.7128 15.6209 -30.6077 -13.9824 57.1798 -13.0694 -1.8646 -0.9495 19.0946 -9.1960 -5088.1396 -1495.4073 -680.5703 -436.6395 195.6746 -21.4711 -6.9248 -56.7630 -21.6209 -1228.7762 -973.9090 -333.6687 44.0210 52.7765 9.6773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922836 0.000000 4.179233 3.070818 0.000000 8.981185 7.442707 9.171449 0.000000 2.572568 2.484792 2.496522 8.408041 0.000000 1.465443 3.628080 3.103121 7.997367 1.569250 0.000000 2.513819 3.576372 4.023932 6.541770 2.433322 1.522713 0.000000 3.663127 2.483819 3.932418 5.961977 2.460494 2.432433 1.420923 0.000000 3.739820 1.267859 2.905156 7.174868 1.552398 2.438596 2.353186 1.486185 0.000000 3.423979 2.924295 1.467637 9.507726 1.544938 2.600036 3.744136 3.737683 2.554049 0.000000 2.887881 3.252408 3.841115 9.134310 1.552194 2.576386 3.272917 3.292670 2.520341 2.533105 0.000000 4.916831 3.211914 5.140284 4.643598 3.851908 3.783589 2.481309 1.423156 2.641641 5.085399 4.513740 0.000000 3.103554 4.858349 5.278552 6.025393 3.796002 2.628899 1.401360 2.450872 3.686672 5.082552 4.455647 2.876651 0.000000 5.233213 4.605258 6.176094 3.853344 4.831172 4.340112 2.830626 2.440806 3.879667 6.143213 5.436474 1.428393 2.475347 0.000000 4.486042 5.277268 6.236069 4.718194 4.808982 3.892178 2.435623 2.820925 4.284880 6.142456 5.410447 2.487639 1.419126 1.435969 0.000000 6.737023 5.699881 7.516139 2.507956 6.280472 5.861052 4.353263 3.841326 5.186075 7.561835 6.825535 2.550748 3.866137 1.523291 2.561488 0.000000 6.192762 3.133918 5.672087 4.555446 4.640699 4.976481 3.870910 2.556428 3.165744 5.684423 5.199946 1.519306 4.395698 2.574082 3.890462 2.977608 0.000000 5.486961 6.793987 7.621366 4.691966 6.229235 5.156851 3.817254 4.340492 5.799848 7.550903 6.752447 3.885116 2.528641 2.574215 1.519859 2.980438 5.147797 0.000000 7.554453 6.263712 7.807049 1.468445 7.034329 6.555830 5.115202 4.609566 5.873674 8.132810 7.832363 3.382298 4.630420 2.551481 3.398693 1.553195 3.614580 3.628102 0.000000 2.033674 3.988766 2.640634 8.231246 2.187039 1.105722 2.172536 3.024104 2.957335 2.611507 3.460174 4.307978 3.088960 4.826896 4.338155 6.309607 5.467368 5.525859 6.767482 0.000000 3.156962 4.009510 2.056391 10.295148 2.179069 2.776452 4.182335 4.496408 3.496402 1.103420 2.882229 5.899356 5.398819 6.819607 6.609594 8.293277 6.647935 7.921834 8.881630 2.657381 0.000000 4.305108 2.882951 2.132014 10.028561 2.184994 3.547703 4.557899 4.302011 2.912323 1.108690 2.663129 5.553497 5.938676 6.742302 6.903978 8.093545 5.906375 8.357883 8.715265 3.697682 1.802926 0.000000 3.978251 3.051060 4.091723 9.484543 2.192751 3.531333 4.111212 3.790739 2.752806 2.793002 1.104048 4.873377 5.347207 5.961475 6.158604 7.248085 5.248104 7.551607 8.254517 4.323700 3.311773 2.469004 0.000000 2.961081 3.647201 4.692937 8.615656 2.218423 2.790057 3.039027 3.095014 2.787363 3.513289 1.106353 4.122019 4.001492 4.875723 4.822560 6.207173 4.891018 6.083602 7.362359 3.845217 3.868551 3.718790 1.782728 0.000000 2.702008 4.230290 4.166463 10.072815 2.192273 2.891740 3.899861 4.213128 3.489814 2.753238 1.105253 5.490899 4.972038 6.300855 6.079701 7.731842 6.273800 7.323675 8.737729 3.662062 2.666618 2.913947 1.792009 1.796219 0.000000 2.905144 5.743027 5.716431 6.801637 4.310153 2.901607 2.169707 3.444273 4.520942 5.488316 4.901135 3.971827 1.095233 3.470304 2.187366 4.746520 5.490871 2.729962 5.439134 3.226110 5.593906 6.423348 5.899707 4.475299 5.198293 0.000000 0.991360 5.067300 4.851034 8.949550 2.822984 2.017281 2.663065 3.711129 3.879162 3.914839 2.650347 4.858123 3.138620 5.124510 4.402598 6.582949 6.110083 5.361131 7.574825 2.868626 3.749540 4.635907 3.742112 2.407262 2.479773 2.997746 0.000000 7.265013 5.592798 7.793345 2.679282 6.501094 6.333980 4.877709 4.099408 5.272532 7.774139 6.916865 2.703570 4.622676 2.179166 3.433265 1.103890 2.583659 3.979579 2.158254 6.865756 8.591328 8.166191 7.181811 6.284021 7.895377 5.576999 7.040060 0.000000 7.062176 6.616242 8.346732 2.769373 6.939912 6.380421 4.859955 4.584651 5.991997 8.301280 7.358128 3.420416 4.109516 2.176672 2.711331 1.106910 3.974364 2.587181 2.176243 6.880881 8.953225 8.870442 7.850808 6.625170 8.194337 4.822044 6.820081 1.774000 0.000000 6.702660 3.808125 6.550512 4.665449 5.234834 5.624606 4.485141 3.245324 3.847007 6.380472 5.500607 2.177120 4.898838 2.933959 4.269329 3.042553 1.107466 5.392972 3.953582 6.258349 7.326983 6.509465 5.466327 5.030008 6.580634 5.975617 6.463343 2.325436 3.869610 0.000000 6.167711 2.274648 5.049520 5.537931 4.228754 4.876596 4.063212 2.645082 2.689901 5.069215 4.810566 2.168671 4.885252 3.477565 4.655479 4.059120 1.099954 6.025438 4.594529 5.326019 6.105191 5.141838 4.686873 4.703719 5.899651 5.958210 6.144371 3.673700 5.057330 1.789727 0.000000 6.985502 3.871570 6.190205 3.812879 5.494201 5.715788 4.559333 3.338063 3.999185 6.423840 6.207551 2.184321 4.926105 2.865732 4.239593 2.846612 1.105209 5.335107 3.021840 6.054940 7.395508 6.685732 6.272597 5.942679 7.266702 6.001925 6.985909 2.448823 3.924286 1.774725 1.786635 0.000000 5.209862 7.309250 7.747657 5.697421 6.389476 5.125863 4.002839 4.834026 6.213588 7.651565 6.907409 4.659127 2.603985 3.484631 2.172148 4.067380 6.032739 1.102466 4.621764 5.417223 7.872653 8.536746 7.810962 6.277770 7.327442 2.337812 5.132493 5.065541 3.677324 6.335151 6.825740 6.277008 0.000000 6.037758 7.265947 8.384095 4.788658 6.761555 5.805765 4.447503 4.851647 6.303323 8.177111 7.068835 4.266289 3.237624 2.933524 2.183581 3.035838 5.392349 1.107259 3.952818 6.323201 8.568332 8.906982 7.815689 6.265038 7.652319 3.455796 5.739878 3.869816 2.311843 5.411002 6.333452 5.633524 1.782433 0.000000 6.338243 7.238786 8.050422 4.002777 6.919779 5.868433 4.507382 4.880317 6.347286 8.157827 7.589908 4.243389 3.304765 2.880238 2.190708 2.875807 5.350884 1.105627 3.057873 6.095306 8.579237 8.976505 8.348635 6.986244 8.211510 3.546756 6.314369 3.953722 2.490489 5.658778 6.279369 5.308317 1.782040 1.778704 0.000000 4.822465 2.447777 0.992254 8.719017 2.769118 3.578501 4.190955 3.760258 2.646726 2.004416 4.082970 4.798894 5.471651 5.956332 6.241362 7.188295 5.090226 7.678293 7.421711 3.258222 2.869344 2.318319 4.149338 4.869376 4.614925 6.069199 5.392488 7.362194 8.099336 5.989091 4.365128 5.545337 7.939985 8.409739 8.038969 0.000000 7.361612 6.687791 7.818463 2.136682 7.150976 6.449428 5.051961 4.831247 6.155398 8.213165 8.044798 3.821528 4.370620 2.816420 3.199134 2.202921 4.377961 3.161906 1.110783 6.543375 8.861384 8.912090 8.588803 7.603387 8.862983 5.013802 7.463102 3.089573 2.538210 4.837330 5.300876 3.872333 4.011729 3.695117 2.370969 7.542932 0.000000 7.541272 5.654110 7.208885 2.043527 6.705498 6.387635 5.053886 4.353713 5.435649 7.660606 7.620127 3.175498 4.846591 2.805996 3.823453 2.196538 3.145567 4.376426 1.102050 6.514869 8.477411 8.189819 7.956815 7.284780 8.565105 5.736672 7.647769 2.517702 3.096077 3.694939 3.977929 2.344347 5.315250 4.824597 3.888959 6.728546 1.789891 0.000000 9.233226 8.116539 9.814226 0.990503 8.889615 8.373211 6.879367 6.439340 7.742353 10.072188 9.532723 5.139811 6.191180 4.141591 4.811499 2.721897 5.207862 4.491042 2.023726 8.654403 10.807320 10.629359 9.940453 8.927106 10.431766 6.872204 9.141497 2.991291 2.568870 5.204852 6.247726 4.594887 5.468916 4.428917 3.763101 9.425715 2.412184 2.878828 0.000000 0.6746473 0.2181114 0.1843712 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= 224 224 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10702 LenP2D= 34603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.917884372071 -883.064269895564 -0.146385523492 -883.242684208800 -0.178414313236 -882.343353807709 0.899330401091 -883.219134330016 -0.875780522307 -883.325303718752 -0.106169388737 -883.326404080906 -0.001100362153 -883.326676351041 -0.000272270135 -883.326707030105 -0.000030679064 -883.326694871618 0.000012158487 -883.326694912214 -0.000000040596 -883.326695278389 -0.000000366175 -883.326695397450 -0.000000119061 -883.326695435202 -0.000000037752 -883.326695436030 -0.000000000828 -883.326695436176 -0.000000000146 -883.326695436171 0.000000000005 -883.326695436 17 8.806619879908e+02 -5.118836272275e+03 1.826972435527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71606927e-01 8.23726887e-01 -3.53177211e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022472818 0.031242147 -0.008345660 0.015594303 -0.069851847 -0.017212259 -0.015198096 0.014303768 0.034726534 -0.021832136 -0.023850308 0.002353590 0.013604652 -0.000522158 -0.006746722 -0.006690906 -0.018487570 0.011082940 -0.004072966 0.009600536 0.010235086 0.017440671 0.001869295 0.001242656 -0.008079742 0.039327637 0.011256427 0.013087955 -0.002671630 -0.011420367 0.004183050 0.000697943 -0.000914998 -0.016377675 -0.012372259 -0.002239615 0.006322127 0.006844775 0.001809980 -0.012390034 -0.000941639 -0.004791054 -0.000968938 0.014434300 0.004076144 -0.002386091 0.003649245 -0.008614770 -0.000407656 -0.014113702 0.006005345 -0.000113574 0.009371478 0.002726680 0.010496234 0.003083220 -0.000006629 0.004897420 0.003914470 0.000735308 0.003048690 0.005121209 0.001814954 0.007693713 -0.008113755 -0.007333509 -0.000433765 -0.006322104 0.001363235 0.000327730 0.002130627 -0.005066443 0.003298967 0.005101116 0.000113677 -0.000373500 0.006526070 0.001695811 -0.005597459 -0.003347244 -0.014138377 0.001518052 -0.009158741 0.002251815 -0.003595893 0.009657463 0.002646257 0.002968959 -0.005731260 -0.005587650 0.008956103 -0.003152035 -0.003782286 -0.008841268 0.003889063 -0.001889442 0.002700498 0.003926031 0.000835796 -0.007287780 0.001074736 -0.004682428 -0.008086298 -0.002097873 0.001825411 -0.013330203 -0.008778266 0.002192861 0.008399243 0.009360769 0.006958299 0.000662245 -0.005907760 0.000546309 -0.011609450 0.010294253 -0.005722906 0.069851847 0.011888379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.361171768762 -883.361186606948 -0.000014838186 -883.361185205374 0.000001401573 -883.361186823953 -0.000001618578 -883.361186856886 -0.000000032933 -883.361186860669 -0.000000003783 -883.361186860929 -0.000000000259 -883.361186861019 -0.000000000091 -883.361186861000 0.000000000020 -883.361186861 9 8.790732398224e+02 -5.029767046909e+03 1.783369118663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771584 -18.767350 -18.762839 -18.753531 -9.993197 -9.962796 -9.955105 -9.942075 -9.938765 -9.937163 -9.929710 -9.927580 -9.926260 -9.922403 -9.916885 -9.912640 -9.910603 -9.905600 -9.892505 -0.956347 -0.940545 -0.933666 -0.920170 -0.812645 -0.770168 -0.727729 -0.722893 -0.683556 -0.654882 -0.637275 -0.627110 -0.612613 -0.580038 -0.573702 -0.528963 -0.526815 -0.487382 -0.471068 -0.462442 -0.447242 -0.443630 -0.432274 -0.429910 -0.406664 -0.401705 -0.393242 -0.386765 -0.382249 -0.377103 -0.376361 -0.369481 -0.368612 -0.361223 -0.348625 -0.345689 -0.340049 -0.333938 -0.332419 -0.326676 -0.317712 -0.314320 -0.304355 -0.288294 -0.280930 -0.270887 -0.242593 -0.236777 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2.567923 2.665475 2.903584 2.740987 2.839791 2.816314 3.068963 2.972044 2.948143 2.853891 2.894872 2.755119 2.749797 2.668392 2.895601 2.829939 2.890858 3.013267 2.724592 2.731842 2.699510 2.672716 2.706913 2.562957 2.654684 2.877512 2.788387 2.778219 2.771173 2.819228 2.995913 2.854839 2.779948 2.914842 2.978424 2.879800 2.944623 2.905786 2.923862 3.078256 3.037385 3.308282 4.584444 4.829744 5.171138 4.786806 57.414722 57.407746 57.401000 57.413259 57.410570 57.399522 57.406177 57.394419 57.394163 57.391940 57.401458 57.388042 57.399745 57.399930 57.391726 105.851799 105.850600 105.847195 105.841983 8.790732398224D+02 PT4942.400S 2017-07-22T14:08:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.417873 -0.167402 -0.419959 -0.408961 0.164259 -0.266165 0.324138 -0.063117 -0.073558 -0.444574 -0.749279 0.163651 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22.53147 22.56335 22.59621 22.59996 22.61533 22.62283 22.64469 22.65909 22.66970 22.70843 22.72444 22.74671 22.83615 41.47317 41.49908 41.51298 41.55809 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77158 -18.76735 -18.76284 -18.75353 -9.99320 -9.96280 -9.95511 -9.94207 -9.93877 -9.93716 -9.92971 -9.92758 -9.92626 -9.92240 -9.91688 -9.91264 -9.91060 -9.90560 -9.89250 -0.95635 -0.94055 -0.93367 -0.92017 -0.81264 -0.77017 -0.72773 -0.72289 -0.68356 -0.65488 -0.63728 -0.62711 -0.61261 -0.58004 -0.57370 -0.52896 -0.52681 -0.48738 -0.47107 -0.46244 -0.44724 -0.44363 -0.43227 -0.42991 -0.40666 -0.40170 -0.39324 -0.38676 -0.38225 -0.37710 -0.37636 -0.36948 -0.36861 -0.36122 -0.34862 -0.34569 -0.34005 -0.33394 -0.33242 -0.32668 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0.00809 0.00089 -0.02803 0.00029 -0.00018 0.00039 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|39 H 1S|2S 1.13237 0.85943 0.94797 0.91179 1.28039 1.11959 1.03402 0.50542 0.39547 0.23979 1.13252 0.85916 0.97276 0.87130 1.33165 1.05836 0.98084 0.42930 0.21892 0.36966 1.13235 0.85949 0.94601 0.90736 1.23329 1.12838 1.07532 0.44698 0.34093 0.37449 1.13237 0.85948 0.94895 0.90482 1.00805 1.15310 1.27070 0.27575 0.39865 0.47640 1.17435 0.81380 0.72458 0.52071 0.86991 0.85519 0.86253 0.01663 0.01183 -0.01849 1.17441 0.81392 0.73270 0.62457 0.84938 0.77407 0.93531 0.05070 0.06723 0.23338 1.17439 0.81366 0.75618 0.42351 0.90765 0.92713 0.75350 -0.05531 -0.10431 0.15473 1.17430 0.81370 0.74518 0.49062 0.91134 0.90978 0.80637 -0.01955 -0.02212 0.21861 1.17465 0.81355 0.78499 0.39628 0.92610 0.86324 0.66364 0.13535 0.07543 0.19247 1.17441 0.81416 0.73979 0.65551 0.88386 0.95436 0.74587 0.13885 0.23850 0.07955 1.17424 0.81428 0.72090 0.72543 0.91488 0.93587 0.85803 0.22169 0.27633 0.14118 1.17442 0.81372 0.75470 0.44104 0.90708 0.91120 0.74425 -0.03531 -0.08557 0.19656 1.17433 0.81394 0.74622 0.58613 0.90462 0.94645 0.78270 0.17533 0.27525 0.24871 1.17438 0.81382 0.74607 0.49285 0.89252 0.90616 0.78384 -0.11507 -0.12629 0.18588 1.17444 0.81384 0.75748 0.42032 0.90738 0.90651 0.74575 -0.06494 -0.22096 0.19303 1.17424 0.81411 0.71769 0.73987 0.86730 0.94000 0.88006 0.14344 0.18337 0.15046 1.17415 0.81426 0.71868 0.74306 0.95466 0.87268 0.91832 0.26720 0.16930 0.21720 1.17418 0.81427 0.72161 0.74184 0.91082 0.90126 0.92292 0.22120 0.21580 0.22824 1.17445 0.81421 0.74515 0.60525 0.72746 0.94478 0.89686 0.07480 0.24410 0.11327 0.50954 0.20051 0.51472 0.25253 0.51320 0.27663 0.50854 0.24448 0.51016 0.26788 0.50728 0.24564 0.51420 0.21231 0.48893 0.17022 0.51240 0.23789 0.51504 0.26870 0.50699 0.25628 0.50486 0.19584 0.50907 0.25500 0.51214 0.24174 0.50725 0.25531 0.50938 0.26001 0.48252 0.15627 0.51567 0.28782 0.51714 0.25252 0.49087 0.17421 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.426244 -0.224461 -0.444595 -0.428266 0.168952 -0.255665 0.248873 -0.028223 -0.025702 -0.424865 -0.782834 0.177889 -0.653677 0.245846 0.367148 -0.610515 -0.849507 -0.852119 -0.340331 0.289951 0.232753 0.210164 0.246983 0.221955 0.247085 0.273494 0.340844 0.249705 0.216262 0.236730 0.299300 0.235928 0.246122 0.237438 0.230611 0.361210 0.196503 0.230337 0.334919 0.00000 -9.54252837e-01 1.15479294e+00 -1.55226122e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4255 2.9352 -3.9455 5.4831 -115.2030 -119.1184 -117.9193 -12.8414 -4.9406 -1.9387 2.2106 -1.7048 -0.5057 -12.8414 -4.9406 -1.9387 13.1551 30.0474 -60.0843 -13.6037 64.2116 -83.9823 -18.5794 4.5076 -18.6577 -9.3386 -5518.0999 -1661.2830 -684.4525 -384.9066 -156.2287 9.6942 29.5121 -321.9562 62.8692 -1312.4712 -1111.3687 -340.6998 36.2290 -87.1620 38.2920 0 -883.3611869 4.397E-9 3.808E-5 1.6435127,-1.2675089,-0.3760037,-9.5472967,-3.673231,-1.4414087 C01 [X(C15H20O4)] -0.9542528 1.1547929 -1.5522612 @ -0.000092058 -0.000036821 0.000081237 0.000046448 0.000015015 -0.000001372 -0.000036011 0.000002527 -0.000006947 0.000039882 -0.000008765 -0.000006714 0.000060469 0.000046039 -0.000083168 0.000074077 0.000120280 -0.000014731 -0.000013697 -0.000045631 0.000021881 0.000016501 0.000111335 0.000024157 -0.000043563 -0.000153220 0.000015464 -0.000101578 0.000067011 0.000020488 -0.000071606 0.000016736 0.000016969 -0.000017440 -0.000016255 -0.000007172 0.000012521 -0.000009159 0.000022488 -0.000031116 0.000010520 -0.000032484 0.000021042 0.000010993 -0.000002090 0.000008213 -0.000014143 -0.000041888 -0.000051854 -0.000053061 0.000059147 0.000018634 0.000053259 0.000024798 -0.000069254 -0.000013269 -0.000013903 0.000008260 -0.000020136 -0.000004399 0.000061085 -0.000038731 0.000004001 0.000043864 -0.000020417 -0.000029363 0.000012189 0.000003622 -0.000006315 0.000009987 0.000014920 0.000017354 0.000029249 -0.000007976 -0.000019362 -0.000003243 0.000002139 0.000012406 0.000053672 -0.000008648 -0.000037753 0.000017399 -0.000001562 0.000012600 -0.000000259 -0.000009371 0.000019390 0.000000447 -0.000013032 -0.000027648 0.000015384 0.000017342 -0.000055188 -0.000000982 0.000031418 -0.000032086 0.000004894 -0.000012744 0.000002907 -0.000016622 -0.000005777 0.000010858 -0.000012207 -0.000007670 0.000013800 0.000007820 -0.000041143 0.000020733 0.000015558 0.000002778 0.000015345 0.000011401 -0.000009927 0.000011078 -0.000027505 0.000021525 -0.000004518 244.15809999999988 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000148421 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1862.inp" -scrdir="/scratch/" chk=000148421-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 000148421 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000292 0.000079 0.068292 0.020982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.506977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.9635492061 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922835 0.000000 4.179233 3.070818 0.000000 8.981186 7.442707 9.171449 0.000000 2.572568 2.484792 2.496522 8.408042 0.000000 1.465442 3.628080 3.103121 7.997367 1.569250 0.000000 2.513818 3.576371 4.023932 6.541771 2.433321 1.522712 0.000000 3.663127 2.483819 3.932417 5.961978 2.460494 2.432433 1.420922 0.000000 3.739820 1.267858 2.905157 7.174868 1.552398 2.438597 2.353185 1.486184 0.000000 3.423979 2.924295 1.467637 9.507726 1.544938 2.600036 3.744135 3.737683 2.554049 0.000000 2.887881 3.252407 3.841115 9.134311 1.552195 2.576386 3.272917 3.292670 2.520341 2.533104 0.000000 4.916830 3.211913 5.140284 4.643599 3.851908 3.783588 2.481309 1.423156 2.641640 5.085398 4.513740 0.000000 3.103554 4.858348 5.278552 6.025393 3.796002 2.628898 1.401360 2.450872 3.686671 5.082551 4.455647 2.876651 0.000000 5.233213 4.605258 6.176094 3.853345 4.831172 4.340111 2.830627 2.440806 3.879666 6.143212 5.436474 1.428393 2.475347 0.000000 4.486042 5.277268 6.236070 4.718194 4.808982 3.892178 2.435624 2.820925 4.284880 6.142456 5.410447 2.487639 1.419126 1.435968 0.000000 6.737023 5.699881 7.516139 2.507956 6.280472 5.861052 4.353264 3.841326 5.186075 7.561835 6.825535 2.550748 3.866138 1.523291 2.561488 0.000000 6.192762 3.133918 5.672087 4.555446 4.640699 4.976481 3.870910 2.556428 3.165743 5.684423 5.199946 1.519306 4.395697 2.574082 3.890462 2.977608 0.000000 5.486961 6.793987 7.621366 4.691967 6.229234 5.156850 3.817254 4.340492 5.799847 7.550903 6.752447 3.885116 2.528640 2.574214 1.519859 2.980438 5.147797 0.000000 7.554452 6.263712 7.807049 1.468445 7.034328 6.555829 5.115202 4.609566 5.873674 8.132809 7.832362 3.382298 4.630420 2.551480 3.398692 1.553194 3.614580 3.628101 0.000000 2.033674 3.988765 2.640633 8.231246 2.187039 1.105723 2.172535 3.024104 2.957335 2.611507 3.460175 4.307977 3.088960 4.826896 4.338155 6.309607 5.467367 5.525858 6.767481 0.000000 3.156962 4.009511 2.056392 10.295149 2.179069 2.776452 4.182335 4.496409 3.496403 1.103421 2.882229 5.899356 5.398819 6.819607 6.609595 8.293278 6.647936 7.921833 8.881630 2.657381 0.000000 4.305108 2.882950 2.132014 10.028561 2.184994 3.547703 4.557898 4.302010 2.912323 1.108690 2.663129 5.553497 5.938676 6.742301 6.903978 8.093544 5.906374 8.357882 8.715264 3.697682 1.802926 0.000000 3.978250 3.051060 4.091724 9.484543 2.192751 3.531333 4.111212 3.790739 2.752806 2.793002 1.104048 4.873377 5.347207 5.961474 6.158604 7.248085 5.248104 7.551607 8.254517 4.323700 3.311773 2.469004 0.000000 2.961080 3.647201 4.692937 8.615657 2.218423 2.790057 3.039027 3.095014 2.787363 3.513289 1.106353 4.122019 4.001492 4.875723 4.822560 6.207173 4.891018 6.083601 7.362358 3.845217 3.868551 3.718790 1.782728 0.000000 2.702007 4.230289 4.166463 10.072815 2.192272 2.891739 3.899860 4.213127 3.489813 2.753237 1.105252 5.490898 4.972038 6.300854 6.079701 7.731842 6.273799 7.323674 8.737728 3.662062 2.666617 2.913947 1.792008 1.796219 0.000000 2.905145 5.743026 5.716431 6.801637 4.310153 2.901607 2.169707 3.444273 4.520941 5.488316 4.901135 3.971826 1.095233 3.470303 2.187365 4.746520 5.490870 2.729962 5.439133 3.226110 5.593906 6.423347 5.899706 4.475298 5.198292 0.000000 0.991360 5.067299 4.851034 8.949551 2.822983 2.017281 2.663065 3.711129 3.879161 3.914838 2.650346 4.858123 3.138620 5.124510 4.402598 6.582949 6.110082 5.361131 7.574825 2.868626 3.749540 4.635906 3.742111 2.407261 2.479773 2.997746 0.000000 7.265012 5.592798 7.793344 2.679282 6.501094 6.333979 4.877708 4.099408 5.272531 7.774139 6.916864 2.703570 4.622675 2.179166 3.433264 1.103889 2.583659 3.979578 2.158254 6.865755 8.591328 8.166191 7.181810 6.284020 7.895376 5.576998 7.040060 0.000000 7.062176 6.616241 8.346732 2.769373 6.939912 6.380420 4.859955 4.584651 5.991996 8.301280 7.358128 3.420416 4.109516 2.176672 2.711331 1.106909 3.974363 2.587181 2.176242 6.880881 8.953226 8.870441 7.850808 6.625170 8.194336 4.822044 6.820081 1.774000 0.000000 6.702660 3.808125 6.550512 4.665449 5.234834 5.624606 4.485141 3.245324 3.847007 6.380472 5.500607 2.177120 4.898838 2.933960 4.269329 3.042553 1.107466 5.392971 3.953581 6.258349 7.326984 6.509465 5.466327 5.030008 6.580634 5.975616 6.463343 2.325436 3.869609 0.000000 6.167710 2.274648 5.049520 5.537932 4.228754 4.876596 4.063212 2.645082 2.689901 5.069215 4.810566 2.168671 4.885252 3.477565 4.655480 4.059120 1.099955 6.025438 4.594529 5.326019 6.105191 5.141837 4.686873 4.703719 5.899651 5.958209 6.144371 3.673700 5.057330 1.789727 0.000000 6.985502 3.871570 6.190206 3.812880 5.494201 5.715788 4.559334 3.338063 3.999185 6.423840 6.207551 2.184322 4.926105 2.865732 4.239593 2.846612 1.105209 5.335107 3.021840 6.054940 7.395509 6.685732 6.272597 5.942680 7.266702 6.001925 6.985909 2.448823 3.924286 1.774725 1.786636 0.000000 5.209862 7.309250 7.747657 5.697422 6.389476 5.125863 4.002840 4.834026 6.213588 7.651565 6.907410 4.659127 2.603985 3.484631 2.172148 4.067381 6.032738 1.102466 4.621763 5.417223 7.872653 8.536746 7.810961 6.277770 7.327441 2.337812 5.132494 5.065541 3.677325 6.335151 6.825741 6.277008 0.000000 6.037758 7.265947 8.384095 4.788658 6.761555 5.805766 4.447504 4.851648 6.303324 8.177111 7.068836 4.266289 3.237625 2.933524 2.183582 3.035838 5.392349 1.107260 3.952819 6.323201 8.568332 8.906983 7.815689 6.265038 7.652320 3.455796 5.739878 3.869816 2.311843 5.411002 6.333453 5.633525 1.782433 0.000000 6.338244 7.238786 8.050422 4.002777 6.919779 5.868433 4.507383 4.880317 6.347286 8.157826 7.589908 4.243389 3.304765 2.880238 2.190708 2.875807 5.350884 1.105627 3.057873 6.095306 8.579237 8.976504 8.348635 6.986244 8.211509 3.546756 6.314369 3.953721 2.490488 5.658777 6.279369 5.308317 1.782040 1.778704 0.000000 4.822465 2.447777 0.992254 8.719018 2.769118 3.578501 4.190955 3.760258 2.646727 2.004417 4.082971 4.798894 5.471651 5.956332 6.241363 7.188295 5.090226 7.678293 7.421710 3.258222 2.869345 2.318319 4.149338 4.869376 4.614924 6.069199 5.392488 7.362193 8.099336 5.989091 4.365128 5.545337 7.939985 8.409740 8.038969 0.000000 7.361612 6.687791 7.818463 2.136683 7.150976 6.449428 5.051961 4.831247 6.155398 8.213165 8.044798 3.821528 4.370620 2.816420 3.199133 2.202921 4.377961 3.161906 1.110783 6.543375 8.861385 8.912090 8.588803 7.603387 8.862983 5.013801 7.463102 3.089573 2.538209 4.837330 5.300877 3.872333 4.011729 3.695118 2.370969 7.542932 0.000000 7.541272 5.654110 7.208885 2.043527 6.705498 6.387635 5.053886 4.353713 5.435649 7.660606 7.620127 3.175499 4.846591 2.805996 3.823453 2.196538 3.145568 4.376426 1.102050 6.514869 8.477412 8.189819 7.956816 7.284780 8.565105 5.736671 7.647769 2.517702 3.096077 3.694938 3.977929 2.344347 5.315249 4.824598 3.888959 6.728546 1.789891 0.000000 9.233226 8.116539 9.814226 0.990503 8.889616 8.373211 6.879368 6.439340 7.742353 10.072188 9.532723 5.139812 6.191180 4.141591 4.811499 2.721897 5.207862 4.491043 2.023726 8.654403 10.807320 10.629359 9.940454 8.927106 10.431766 6.872204 9.141497 2.991291 2.568870 5.204852 6.247726 4.594887 5.468916 4.428917 3.763101 9.425715 2.412185 2.878828 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:18,17,11,16,19,13,10,15,12,14,7,8,6,9,5,4,3,1,2/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:39OO1OOCCC3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s7;s2s5s8;s3s5;s5;s8;s7;s12;s13s14;s14;s12;s15;s4s16;s6;s10;s10;s11;s11;s11;s13;s1;s16;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6746474 0.2181114 0.1843712 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= 11935 NPrTT= 60490 LenC2= 10702 LenP2D= 34603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.981556297284 -883.112756124109 -0.131199826825 -883.244294005439 -0.131537881330 -880.271849019421 2.972444986018 -882.965837370397 -2.693988350976 -883.338248548388 -0.372411177991 -883.358177619288 -0.019929070901 -883.360615381274 -0.002437761985 -883.361046848376 -0.000431467103 -883.361051916548 -0.000005068172 -883.361053966330 -0.000002049782 -883.361186879653 -0.000132913322 -883.361187255520 -0.000000375867 -883.361187126199 0.000000129320 -883.361187358818 -0.000000232618 -883.361187361254 -0.000000002437 -883.361187361396 -0.000000000142 -883.361187361364 0.000000000032 -883.361187361450 -0.000000000085 -883.361187361 19 8.790732118028e+02 -5.029767042302e+03 1.783369093932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037408. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.92D+02 9.71D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.92D-01 3.41D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.22D-04 6.37D-04. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.51D-08 9.99D-06. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.12D-12 9.79D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.20D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.088 -8.308 183.196 1.129 6.095 118.733 381.303 -26.268 386.228 11.347 22.283 201.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3370.700S 2017-07-23T02:11:09.000+02:00 -18.77157 -18.76735 -18.76285 -18.75353 -9.99320 -9.96278 -9.95510 -9.94208 -9.93877 -9.93716 -9.92971 -9.92759 -9.92626 -9.92240 -9.91689 -9.91264 -9.91060 -9.90560 -9.89252 -0.95635 -0.94054 -0.93366 -0.92017 -0.81265 -0.77017 -0.72773 -0.72289 -0.68356 -0.65488 -0.63728 -0.62711 -0.61261 -0.58004 -0.57370 -0.52897 -0.52681 -0.48738 -0.47107 -0.46244 -0.44724 -0.44363 -0.43227 -0.42991 -0.40666 -0.40171 -0.39324 -0.38677 -0.38225 -0.37710 -0.37637 -0.36948 -0.36861 -0.36122 -0.34863 -0.34569 -0.34005 -0.33394 -0.33243 -0.32667 -0.31771 -0.31432 -0.30436 -0.28829 -0.28093 -0.27089 -0.24259 -0.23678 -0.23267 -0.22156 -0.21440 -0.20446 -0.09972 -0.05746 -0.01505 0.02720 0.03126 0.05165 0.06664 0.07572 0.08334 0.09475 0.09907 0.10035 0.11123 0.11515 0.12236 0.12797 0.13218 0.13607 0.13697 0.13951 0.14312 0.14881 0.15124 0.15968 0.16065 0.16640 0.16955 0.17596 0.18027 0.18940 0.19330 0.19904 0.20710 0.21113 0.22631 0.22791 0.23667 0.23919 0.24948 0.26319 0.26480 0.27536 0.28064 0.28724 0.29428 0.30105 0.30161 0.30835 0.32163 0.33069 0.34071 0.34363 0.34954 0.35671 0.36501 0.36838 0.37351 0.37799 0.38003 0.39075 0.39625 0.40253 0.40713 0.41696 0.42472 0.43391 0.44240 0.45374 0.46324 0.47648 0.48179 0.48377 0.49795 0.52277 0.52432 0.53757 0.54951 0.56245 0.56663 0.58842 0.59723 0.59942 0.62412 0.63565 0.65415 0.66632 0.67218 0.68236 0.73523 0.74847 0.76278 0.78178 0.79354 0.80362 0.82094 0.82480 0.83458 0.84643 0.86424 0.87223 0.88232 0.89921 0.92382 0.93917 0.94466 0.96060 0.98407 0.99271 0.99518 1.02978 1.03650 1.04576 1.06517 1.07046 1.08950 1.09357 1.10251 1.10848 1.11316 1.12505 1.13581 1.14922 1.16916 1.17552 1.19223 1.20084 1.20935 1.24371 1.26343 1.27212 1.28879 1.32151 1.33568 1.39593 1.42412 1.46022 1.64529 1.66824 1.71313 1.76129 22.30170 22.50411 22.53148 22.56335 22.59621 22.59996 22.61533 22.62283 22.64469 22.65909 22.66970 22.70844 22.72444 22.74671 22.83614 41.47316 41.49909 41.51299 41.55808 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.426294 -0.224400 -0.444579 -0.428268 0.169039 -0.255277 0.248895 -0.028027 -0.026114 -0.424903 -0.782931 0.177550 -0.653907 0.246090 0.367167 -0.610523 -0.849525 -0.852097 -0.340346 0.289820 0.232785 0.210184 0.247005 0.221975 0.247106 0.273574 0.340842 0.249721 0.216252 0.236746 0.299344 0.235945 0.246123 0.237444 0.230603 0.361221 0.196505 0.230339 0.334916 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 O O O O C C C C C C C C C C C C C C C -0.085452 -0.224400 -0.083358 -0.093352 0.169039 0.034544 0.248895 -0.028027 -0.026114 0.018066 -0.066845 0.177550 -0.380333 0.246090 0.367167 -0.144549 -0.077490 -0.137927 0.086497 0.00000 -1.13276921e+00 1.29308992e+00 -1.30310021e+00 2.37088415e+02 -8.30834682e+00 1.83196369e+02 1.12915252e+00 6.09501709e+00 1.18732777e+02 -12.6500 -2.8410 -0.0007 -0.0005 0.0007 5.8037 38.2118 51.4652 58.8157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0852 51.4372 58.8002 77.7358 92.3262 127.5079 132.7961 141.4551 153.0703 164.3190 170.2235 187.9514 205.9985 235.7133 253.1560 267.3438 275.3426 285.1577 303.4843 314.2103 346.5488 350.8158 368.0681 377.2045 389.7400 440.0096 469.5440 473.4829 496.7233 529.9013 539.1640 565.5675 586.8201 646.1761 681.9477 695.0180 729.3492 775.2149 798.1107 805.5532 846.1176 890.0060 902.8342 929.4447 958.0109 961.1955 965.5981 989.0414 998.3048 1007.3663 1013.9764 1038.1184 1042.4548 1055.2288 1067.7338 1089.8246 1100.9211 1121.8610 1140.7906 1199.8652 1206.9297 1218.9372 1229.6567 1236.4029 1262.9621 1283.7272 1287.4920 1307.0048 1337.0413 1339.9946 1359.4869 1367.0397 1373.5155 1381.1794 1387.1038 1398.3471 1400.7444 1420.8587 1424.2051 1455.8683 1466.7042 1470.7582 1475.0612 1477.2547 1480.6669 1485.2397 1493.9520 1500.9894 1583.7353 1593.5040 1616.0843 2963.9733 2975.0912 2976.0285 2977.2728 2985.7758 2999.6308 3028.3093 3050.9849 3052.5885 3060.4033 3069.9155 3075.1968 3085.4485 3085.8163 3089.9450 3111.5387 3140.9767 3544.4536 3549.0387 3561.9405 5.2954 4.8528 5.6887 4.2931 4.5210 2.4599 2.9683 1.0297 1.2405 3.0829 3.7233 3.5306 2.6506 2.8164 1.2729 2.8628 2.5825 3.4651 3.4042 1.4481 3.1740 2.1081 2.3042 2.6091 2.3196 4.2052 1.9990 2.1761 2.8697 4.7007 3.1849 3.7260 5.5072 4.0731 4.0034 4.1310 5.5021 4.0439 1.2455 3.9628 2.8956 2.6595 1.3927 2.4091 3.9382 2.6294 1.7425 2.0241 3.2818 1.5694 3.2163 1.6222 1.6506 3.1326 1.8613 2.7617 2.7220 1.7605 1.3197 2.4528 1.3977 1.5549 2.5869 1.8480 1.3996 2.0274 1.2144 5.6950 1.3165 1.2311 1.2098 1.2016 1.2064 2.2936 1.5255 1.3167 1.2636 2.4631 3.2483 1.0790 1.2950 1.1115 1.0606 1.1632 1.1084 1.0582 1.0628 1.0881 8.0281 7.6989 8.6534 1.0687 1.0388 1.0357 1.0408 1.0631 1.0628 1.0843 1.0961 1.0942 1.0944 1.0992 1.1010 1.0986 1.0998 1.0981 1.0982 1.0919 1.0658 1.0658 1.0662 0.0045 0.0076 0.0116 0.0153 0.0227 0.0236 0.0308 0.0121 0.0171 0.0490 0.0636 0.0735 0.0663 0.0922 0.0481 0.1206 0.1154 0.1660 0.1847 0.0842 0.2246 0.1529 0.1839 0.2187 0.2076 0.4797 0.2597 0.2874 0.4172 0.7777 0.5455 0.7022 1.1174 1.0020 1.0969 1.1757 1.7244 1.4318 0.4674 1.5151 1.2214 1.2412 0.6689 1.2262 2.1295 1.4313 0.9572 1.1666 1.9270 0.9383 1.9483 1.0300 1.0568 2.0552 1.2502 1.9326 1.9438 1.3055 1.0119 2.0805 1.1996 1.3612 2.3046 1.6644 1.3154 1.9685 1.1861 5.7319 1.3866 1.3024 1.3174 1.3231 1.3409 2.5779 1.7293 1.5169 1.4608 2.9298 3.8819 1.3474 1.6414 1.4166 1.3596 1.4956 1.4317 1.3753 1.3976 1.4444 11.8639 11.5183 13.3157 5.5318 5.4173 5.4047 5.4357 5.5840 5.6340 5.8587 6.0114 6.0076 6.0393 6.1033 6.1343 6.1619 6.1705 6.1770 6.2644 6.3466 7.8892 7.9093 7.9703 0.5184 1.2163 4.9053 0.5212 3.2230 5.7635 2.8586 1.1295 1.1474 0.1695 2.1647 1.3342 2.7162 1.7781 4.4061 3.6495 13.4678 0.6972 8.0633 134.0892 3.0178 19.3720 36.3015 21.2028 86.7954 8.9902 96.9596 63.8930 116.9109 1.2379 2.6404 5.8486 3.0926 0.4280 2.8521 5.3921 7.9864 6.6347 5.3972 10.9915 6.1432 24.1894 5.0236 60.3767 84.8547 29.6557 34.0289 89.6201 82.0755 3.9048 52.8868 0.7347 6.3874 28.5043 8.4663 44.6769 11.8446 12.7945 36.9083 1.9882 13.1696 6.7100 41.2700 13.2467 30.5213 6.3750 4.1170 38.8793 10.5869 23.6851 20.1698 37.4800 28.1353 5.6375 28.8289 14.9102 37.5473 1.9348 27.7191 9.1252 30.0351 14.6164 15.1992 13.8762 12.2033 11.2789 26.2367 3.5989 8.2256 265.1793 31.0267 47.9106 24.8682 15.9583 23.9866 63.8201 38.5621 3.1840 13.8645 19.3405 7.3175 33.8917 8.0331 28.2867 19.3031 13.7186 0.9553 6.4229 8.8334 5.5660 10.4026 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.05 0.04 -0.01 0.12 0.24 -0.01 -0.13 -0.13 0.12 -0.20 -0.01 0.01 -0.03 0.01 -0.01 0.04 0.00 -0.02 0.08 0.00 -0.03 0.10 0.02 -0.02 0.08 0.09 0.05 -0.15 -0.16 0.04 -0.07 0.01 -0.04 0.10 0.00 -0.03 0.06 0.01 -0.03 0.05 0.00 -0.03 0.04 0.01 -0.02 -0.04 0.01 -0.05 0.14 0.00 -0.02 -0.02 -0.12 0.05 -0.09 0.05 -0.04 0.03 0.07 0.08 -0.19 0.08 0.09 -0.22 -0.19 0.06 -0.12 -0.23 0.04 0.02 -0.17 0.06 -0.14 -0.01 -0.02 0.05 -0.07 0.03 0.06 0.05 -0.04 -0.02 0.07 -0.02 -0.13 0.05 -0.09 0.14 0.01 -0.05 0.20 -0.01 -0.02 0.14 -0.01 -0.03 0.01 0.06 -0.02 -0.04 -0.04 -0.02 -0.06 0.25 -0.02 -0.11 -0.15 0.07 -0.11 -0.21 0.03 -0.02 -0.06 0.14 -0.27 -0.03 0.02 0.21 0.05 0.01 -0.09 0.01 -0.14 -0.06 -0.01 0.15 0.20 0.00 0.04 0.03 -0.04 -0.02 0.08 -0.03 -0.02 -0.01 0.00 -0.02 -0.02 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