Gaussian 09 GINC-KIMIK2079 CBGUSER 000298140 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.6211999999998 0 1 AuxInfo=1/0/N:12,21,22,15,9,16,19,8,17,20,11,13,18,14,10,7,1,4,3,5,6,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37ClOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s7;s4s7;s8;s10;s2s13;s9;s11s15;s5s13;s1s14;s17;s6s18s19;s5;s6;s8;s9;s9;s12;s12;s12;s15;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3991.inp" -scrdir="/scratch/" chk=000298140.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298140 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 15 15 16 17 18 19 19 21 21 21 22 22 22 18 7 14 10 11 17 21 20 22 8 10 11 9 12 23 15 24 25 13 16 26 27 28 14 17 18 16 29 30 19 20 20 31 32 33 34 35 36 37 1.6987 1.4858 1.3655 1.2011 1.2059 1.3549 1.4547 1.3552 1.4515 1.5377 1.5749 1.547 1.5423 1.5267 1.1219 1.4942 1.1201 1.1073 1.4532 1.4769 1.0959 1.0975 1.0992 1.4199 1.4113 1.3965 1.3389 1.093 1.0921 1.4006 1.4128 1.4136 1.0862 1.0992 1.0935 1.0939 1.0935 1.0997 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 17 20 2 2 2 8 8 10 7 7 7 9 9 12 8 8 8 15 15 24 3 3 7 4 4 7 8 8 8 26 26 27 10 10 14 2 2 13 9 9 16 11 11 15 5 5 13 1 1 14 17 17 20 6 6 18 5 5 5 32 32 33 6 6 6 35 35 36 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 21 22 8 10 11 10 11 11 9 12 23 12 23 23 15 24 25 24 25 25 7 13 13 7 16 16 26 27 28 27 28 28 14 17 17 13 18 18 16 29 29 15 30 30 13 19 19 14 20 20 20 31 31 18 19 19 32 33 34 33 34 34 35 36 37 36 37 37 107.6436 118.4869 121.9862 106.2255 105.7205 105.599 114.1612 113.2175 111.1154 108.6536 111.8746 107.1625 111.2893 109.1558 108.5898 112.2817 109.4219 109.7909 108.1659 111.3802 105.5507 123.0788 132.9059 104.008 120.9162 123.8474 115.2286 111.398 112.4739 110.9381 107.274 107.1965 107.2965 108.9197 133.4046 117.6735 113.5768 122.2287 124.1762 122.864 115.6786 121.4468 122.9427 114.3551 122.7006 114.965 125.1235 119.911 118.1896 125.5312 116.2783 120.4743 121.8809 117.6431 128.0483 110.4824 121.4674 101.2191 110.2299 110.1984 111.2553 111.1367 112.2739 110.2968 100.806 110.5496 110.7997 113.0043 110.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 21 21 17 17 17 22 22 20 20 20 2 2 2 10 10 10 11 11 11 2 2 8 8 11 11 2 2 8 8 10 10 7 7 7 12 12 12 23 23 23 7 7 7 9 9 9 23 23 23 8 8 24 24 25 25 3 3 7 7 4 4 7 7 10 10 17 17 10 10 14 14 2 2 13 13 9 9 29 29 5 5 13 13 1 1 14 14 17 17 31 31 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 14 14 17 17 21 21 21 20 20 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 8 10 11 13 18 13 19 32 33 34 18 19 35 36 37 9 12 23 9 12 23 9 12 23 3 13 3 13 3 13 4 16 4 16 4 16 15 24 25 15 24 25 15 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 16 29 14 17 14 17 15 30 15 30 2 18 2 18 5 19 5 19 1 20 1 20 11 30 11 30 20 31 20 31 6 19 6 19 6 18 6 18 125.308 3.6558 -114.193 -2.8437 178.6502 179.0782 -1.1963 -179.4473 62.7141 -61.7578 -3.0311 177.4678 65.7355 -177.1327 -59.9709 169.9761 -66.7617 52.1541 -73.9311 49.3311 168.2469 54.5359 177.7981 -63.2861 175.9531 -3.1782 59.567 -119.5643 -69.9578 110.9109 34.2767 -146.6989 150.0892 -30.8863 -79.8885 99.1359 -51.3934 68.7212 -175.8756 -175.0061 -54.8916 60.5116 65.1557 -174.7298 -59.3266 174.5817 -64.9382 55.2462 -63.6592 56.821 177.0054 56.5141 176.9942 -62.8214 25.8799 -155.2903 -94.961 83.8689 149.4784 -31.6917 -177.3833 3.1848 1.6229 -177.809 -178.3755 2.0702 2.6322 -176.9221 0.6928 179.1653 -179.7733 -1.3008 -0.3978 179.8611 -179.791 0.468 -0.2825 -179.9666 -178.6275 1.6884 -0.2684 179.2491 -179.0322 0.4853 -179.8609 0.6276 -0.1479 -179.6594 -0.4052 179.0469 179.2527 -1.2952 -179.8773 0.5832 -0.3456 -179.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12157 LenP2D= 38702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.11D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00322 0.00440 0.00559 0.00598 0.00953 0.01136 0.01243 0.01493 0.01550 0.01691 0.01840 0.01966 0.01999 0.02003 0.02029 0.02060 0.02098 0.02221 0.02303 0.02904 0.03003 0.03349 0.03579 0.04513 0.04933 0.05504 0.05577 0.05668 0.05825 0.06627 0.09409 0.09722 0.09930 0.09970 0.10619 0.10640 0.11045 0.12101 0.15025 0.15387 0.15871 0.15905 0.15975 0.15994 0.16000 0.16000 0.16009 0.16052 0.16067 0.16126 0.16907 0.18377 0.20004 0.21962 0.22706 0.23333 0.23914 0.24742 0.24923 0.24948 0.25020 0.25234 0.25467 0.25786 0.26130 0.26480 0.27587 0.28678 0.29582 0.29896 0.31503 0.31806 0.32256 0.32521 0.32855 0.33666 0.33757 0.33767 0.33868 0.33976 0.34130 0.34351 0.34361 0.34388 0.34437 0.34476 0.34571 0.35318 0.36773 0.37629 0.37837 0.39008 0.40583 0.42595 0.42826 0.43998 0.46202 0.47803 0.50665 0.53671 0.54896 0.55354 0.85671 1.01973 RFO step: Lambda=-1.20570198D-07. 1 2 0.00089055 0.00000051 0.00000031 0.00000017 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 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 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 3.43037 2.82274 2.62604 2.38211 2.38365 2.61779 2.77727 2.62874 2.79709 2.92860 2.97650 2.95330 2.93150 2.91506 2.09731 2.84938 2.09609 2.09253 2.76425 2.78587 2.08889 2.08858 2.08511 2.68110 2.69480 2.65446 2.58255 2.07654 2.07084 2.66230 2.68744 2.69583 2.06360 2.07649 2.09086 2.09083 2.08074 2.08035 2.08580 1.87625 2.05502 2.12358 1.89174 1.83134 1.87235 2.00409 1.96383 1.89158 1.92354 1.96393 1.84382 1.95044 1.88172 1.89524 1.97622 1.91172 1.90569 1.88825 1.91951 1.85874 2.15996 2.28889 1.83432 2.11082 2.14762 2.02358 1.92192 1.94169 1.93634 1.88199 1.88286 1.89719 1.88916 2.31679 2.07683 1.98126 2.15139 2.14954 2.15314 2.04936 2.08059 2.13606 2.01888 2.12804 2.03682 2.17558 2.07068 2.06182 2.17013 2.04914 2.11944 2.13821 2.02533 2.20938 1.97330 2.09979 1.82875 1.93780 1.93649 1.92099 1.91972 1.91845 1.93493 1.81759 1.93939 1.92730 1.91813 1.92464 2.29505 0.14603 -1.86335 -0.10830 3.07997 3.13419 0.00868 3.12959 1.05636 -1.08255 -0.60220 2.58025 1.50933 -2.70106 -0.62919 3.00333 -1.09010 0.97511 -1.23905 0.95071 3.01592 0.93569 3.12545 -1.09253 3.01224 -0.13416 0.93729 -2.20910 -1.27497 1.86182 0.51682 -2.67499 2.59581 -0.59600 -1.45203 1.63934 -0.80551 1.30361 -2.95038 -3.00292 -0.89380 1.13540 1.19885 -2.97522 -0.94602 3.07896 -1.11866 0.99573 -1.02917 1.05639 -3.11241 1.04424 3.12980 -1.03900 0.34147 -2.81531 -1.78087 1.34554 2.47868 -0.67810 -3.07178 0.03779 0.07512 -3.09849 -3.08786 0.07488 0.10512 -3.01533 0.01769 3.11267 -3.09702 -0.00204 0.02342 -3.13324 3.13024 -0.02642 0.05192 3.12692 -3.03855 0.03645 0.02555 -3.13850 -3.10060 0.01854 -3.13805 0.02599 0.01991 -3.09924 -0.07010 3.02795 -3.14057 -0.04252 3.11892 0.01532 -0.04374 3.13585 -0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00006 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00010 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00016 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00004 0.00004 0.00000 0.00001 -0.00004 -0.00006 -0.00001 0.00003 -0.00002 0.00004 0.00004 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 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0.00006 -0.00009 -0.00007 -0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 0.00003 -0.00002 -0.00006 0.00013 -0.00011 0.00003 0.00005 0.00008 -0.00019 -0.00015 0.00013 0.00003 -0.00003 -0.00002 -0.00005 0.00005 -0.00002 0.00002 -0.00008 -0.00001 0.00001 0.00002 0.00016 -0.00006 -0.00009 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00019 0.00005 -0.00029 0.00008 -0.00012 0.00038 0.00019 -0.00029 0.00009 -0.00005 0.00004 -0.00011 0.00003 0.00001 0.00009 -0.00009 0.00004 -0.00010 0.00018 -0.00013 -0.00022 0.00018 0.00003 -0.00012 -0.00005 0.00019 0.00015 -0.00005 0.00000 -0.00002 -0.00001 -0.00007 0.00001 0.00006 -0.00006 -0.00006 0.00010 -0.00004 -0.00006 -0.00010 0.00016 -0.00001 0.00005 -0.00003 0.00000 -0.00008 0.00008 -0.00023 0.00011 0.00011 0.00000 -0.00010 0.00009 0.00024 -0.00015 -0.00009 0.00006 -0.00004 0.00000 -0.00007 -0.00002 0.00007 0.00010 -0.00010 -0.00008 -0.00005 0.00012 0.00000 -0.00011 -0.00045 -0.00011 0.00010 0.00023 -0.00068 -0.00091 0.00080 0.00087 0.00081 0.00107 0.00128 -0.00054 -0.00061 -0.00071 -0.00099 -0.00110 -0.00109 -0.00085 -0.00097 -0.00096 -0.00077 -0.00089 -0.00088 0.00064 0.00065 0.00073 0.00074 0.00041 0.00043 0.00082 0.00124 0.00051 0.00092 0.00093 0.00134 -0.00005 -0.00019 -0.00038 0.00003 -0.00011 -0.00030 0.00006 -0.00008 -0.00027 0.00025 0.00029 0.00017 0.00024 0.00028 0.00016 0.00022 0.00026 0.00014 0.00067 0.00035 0.00080 0.00049 0.00092 0.00060 -0.00059 -0.00007 -0.00061 -0.00008 0.00005 -0.00007 -0.00037 -0.00049 0.00035 0.00022 -0.00009 -0.00022 -0.00046 -0.00024 0.00011 0.00033 0.00026 0.00000 0.00041 0.00014 -0.00049 -0.00035 -0.00016 -0.00003 -0.00014 -0.00019 -0.00038 -0.00042 -0.00025 -0.00047 0.00005 -0.00017 0.00012 0.00030 0.00016 0.00035 0.00002 0.00003 -0.00004 -0.00008 0.00008 -0.00010 0.00004 0.00000 0.00006 -0.00019 -0.00011 0.00022 0.00000 -0.00001 -0.00003 -0.00004 0.00005 0.00000 0.00005 -0.00002 0.00000 0.00001 0.00002 0.00015 -0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00009 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00005 0.00019 0.00021 -0.00028 0.00007 -0.00012 0.00037 0.00018 -0.00026 0.00010 -0.00005 0.00004 -0.00013 0.00007 -0.00001 0.00013 -0.00006 0.00004 -0.00009 0.00014 -0.00019 -0.00023 0.00021 0.00001 -0.00008 -0.00001 0.00011 0.00016 -0.00006 0.00001 -0.00003 -0.00001 -0.00008 0.00002 0.00008 -0.00008 -0.00006 0.00006 -0.00001 -0.00004 -0.00015 0.00018 0.00000 0.00004 -0.00003 0.00002 -0.00010 0.00008 -0.00029 0.00018 0.00009 0.00004 -0.00013 0.00009 0.00033 -0.00022 -0.00012 0.00008 -0.00004 0.00000 -0.00007 -0.00004 0.00007 0.00011 -0.00012 -0.00009 -0.00005 0.00015 -0.00001 -0.00014 -0.00047 -0.00015 0.00014 0.00027 -0.00062 -0.00084 0.00070 0.00076 0.00070 0.00164 0.00182 -0.00099 -0.00106 -0.00119 -0.00091 -0.00104 -0.00106 -0.00079 -0.00092 -0.00094 -0.00069 -0.00082 -0.00084 0.00082 0.00063 0.00091 0.00072 0.00060 0.00041 0.00062 0.00102 0.00030 0.00070 0.00072 0.00112 0.00010 0.00003 -0.00021 0.00019 0.00011 -0.00012 0.00024 0.00016 -0.00007 0.00045 0.00048 0.00035 0.00044 0.00047 0.00034 0.00044 0.00047 0.00034 0.00040 0.00008 0.00045 0.00013 0.00065 0.00033 -0.00077 -0.00027 -0.00056 -0.00006 0.00016 0.00009 -0.00024 -0.00031 0.00029 0.00016 -0.00014 -0.00026 -0.00041 -0.00020 0.00014 0.00035 0.00036 0.00003 0.00050 0.00017 -0.00035 -0.00028 -0.00003 0.00005 -0.00014 -0.00014 -0.00037 -0.00037 -0.00035 -0.00055 0.00002 -0.00018 0.00012 0.00028 0.00012 0.00028 3.43038 2.82277 2.62600 2.38203 2.38373 2.61769 2.77731 2.62873 2.79715 2.92840 2.97639 2.95352 2.93150 2.91506 2.09728 2.84933 2.09614 2.09253 2.76431 2.78585 2.08889 2.08859 2.08514 2.68125 2.69475 2.65442 2.58253 2.07656 2.07084 2.66226 2.68749 2.69592 2.06361 2.07650 2.09085 2.09080 2.08071 2.08035 2.08578 1.87630 2.05520 2.12380 1.89147 1.83141 1.87223 2.00446 1.96401 1.89131 1.92363 1.96388 1.84386 1.95031 1.88179 1.89523 1.97635 1.91166 1.90573 1.88816 1.91965 1.85856 2.15974 2.28910 1.83433 2.11075 2.14761 2.02369 1.92208 1.94163 1.93635 1.88196 1.88285 1.89711 1.88918 2.31687 2.07675 1.98120 2.15145 2.14954 2.15310 2.04922 2.08077 2.13606 2.01892 2.12801 2.03685 2.17548 2.07076 2.06153 2.17030 2.04922 2.11948 2.13808 2.02542 2.20972 1.97308 2.09967 1.82883 1.93776 1.93649 1.92092 1.91968 1.91852 1.93504 1.81747 1.93930 1.92724 1.91828 1.92462 2.29492 0.14556 -1.86350 -0.10815 3.08024 3.13358 0.00783 3.13029 1.05712 -1.08184 -0.60057 2.58207 1.50834 -2.70213 -0.63039 3.00242 -1.09114 0.97405 -1.23983 0.94980 3.01499 0.93500 3.12463 -1.09337 3.01306 -0.13353 0.93820 -2.20838 -1.27437 1.86223 0.51743 -2.67398 2.59611 -0.59530 -1.45131 1.64046 -0.80541 1.30363 -2.95059 -3.00273 -0.89368 1.13528 1.19908 -2.97506 -0.94609 3.07941 -1.11818 0.99608 -1.02874 1.05686 -3.11207 1.04467 3.13027 -1.03866 0.34187 -2.81523 -1.78042 1.34566 2.47933 -0.67777 -3.07255 0.03752 0.07456 -3.09855 -3.08770 0.07497 0.10487 -3.01564 0.01798 3.11283 -3.09715 -0.00230 0.02301 -3.13344 3.13039 -0.02606 0.05228 3.12695 -3.03805 0.03662 0.02520 -3.13877 -3.10062 0.01859 -3.13819 0.02585 0.01954 -3.09961 -0.07045 3.02740 -3.14055 -0.04269 3.11904 0.01561 -0.04362 3.13613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.004028 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.330989e-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 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 15 15 16 17 18 19 19 21 21 21 22 22 22 18 7 14 10 11 17 21 20 22 8 10 11 9 12 23 15 24 25 13 16 26 27 28 14 17 18 16 29 30 19 20 20 31 32 33 34 35 36 37 1.8153 1.4937 1.3896 1.2606 1.2614 1.3853 1.4697 1.3911 1.4802 1.5497 1.5751 1.5628 1.5513 1.5426 1.1098 1.5078 1.1092 1.1073 1.4628 1.4742 1.1054 1.1052 1.1034 1.4188 1.426 1.4047 1.3666 1.0989 1.0958 1.4088 1.4221 1.4266 1.092 1.0988 1.1064 1.1064 1.1011 1.1009 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 17 20 2 2 2 8 8 10 7 7 7 9 9 12 8 8 8 15 15 24 3 3 7 4 4 7 8 8 8 26 26 27 10 10 14 2 2 13 9 9 16 11 11 15 5 5 13 1 1 14 17 17 20 6 6 18 5 5 5 32 32 33 6 6 6 35 35 36 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 21 22 8 10 11 10 11 11 9 12 23 12 23 23 15 24 25 24 25 25 7 13 13 7 16 16 26 27 28 27 28 28 14 17 17 13 18 18 16 29 29 15 30 30 13 19 19 14 20 20 20 31 31 18 19 19 32 33 34 33 34 34 35 36 37 36 37 37 107.5013 117.7438 121.6724 108.389 104.9279 107.2779 114.8258 112.5191 108.3793 110.2104 112.5248 105.6432 111.7521 107.8146 108.5892 113.2289 109.5334 109.1878 108.1887 109.9796 106.4982 123.7568 131.1437 105.0987 120.9412 123.0495 115.9428 110.1177 111.2509 110.9442 107.8301 107.88 108.701 108.2408 132.7423 118.9935 113.5179 123.2653 123.1597 123.3656 117.4198 119.209 122.3875 115.6731 121.9279 116.7013 124.6515 118.641 118.1336 124.339 117.4069 121.4352 122.5102 116.0431 126.5884 113.0618 120.3089 104.7797 111.0276 110.9528 110.0648 109.9917 109.9191 110.8636 104.1404 111.1189 110.4259 109.9008 110.2736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 14 7 7 21 21 17 17 17 22 22 20 20 20 2 2 2 10 10 10 11 11 11 2 2 8 8 11 11 2 2 8 8 10 10 7 7 7 12 12 12 23 23 23 7 7 7 9 9 9 23 23 23 8 8 24 24 25 25 3 3 7 7 4 4 7 7 10 10 17 17 10 10 14 14 2 2 13 13 9 9 29 29 5 5 13 13 1 1 14 14 17 17 31 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 7 14 14 17 17 21 21 21 20 20 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 8 10 11 13 18 13 19 32 33 34 18 19 35 36 37 9 12 23 9 12 23 9 12 23 3 13 3 13 3 13 4 16 4 16 4 16 15 24 25 15 24 25 15 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 16 29 14 17 14 17 15 30 15 30 2 18 2 18 5 19 5 19 1 20 1 20 11 30 11 30 20 31 20 31 6 19 6 19 6 18 6 131.4969 8.3671 -106.7623 -6.2049 176.469 179.576 0.497 179.3124 60.5252 -62.0253 -34.5036 147.8372 86.4783 -154.7595 -36.0502 172.078 -62.4579 55.8697 -70.9922 54.4719 172.7995 53.6108 179.075 -62.5975 172.5886 -7.6867 53.703 -126.5722 -73.0505 106.6742 29.6114 -153.2657 148.729 -34.1482 -83.1953 93.9275 -46.1525 74.6911 -169.0446 -172.0544 -51.2108 65.0535 68.6889 -170.4675 -54.2032 176.4115 -64.0943 57.0509 -58.9674 60.5268 -178.328 59.8303 179.3245 -59.5303 19.565 -161.3051 -102.0364 77.0935 142.0178 -38.8522 -176.0 2.1654 4.3039 -177.5307 -176.9214 4.2902 6.0228 -172.7656 1.0137 178.343 -177.446 -0.1167 1.3419 -179.5215 179.3498 -1.5136 2.9747 179.1594 -174.0962 2.0884 1.464 -179.8226 -177.6511 1.0622 -179.7969 1.4891 1.1407 -177.5733 -4.0165 173.4887 -179.9413 -2.4361 178.701 0.878 -2.506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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48.9198 -62.9705 -11.8114 8.4514 17.6065 9.6574 6.6790 -5.4192 -5070.2544 -2236.2865 -939.9652 22.7273 -101.9019 -270.3767 -54.4006 -108.4514 -63.7297 -1193.2090 -1083.5943 -558.3127 -2.9562 -18.9054 -29.8155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6211999999998 AuxInfo=1/0/N:12,21,22,15,9,16,19,8,17,20,11,13,18,14,10,7,1,4,3,5,6,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37ClOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s7;s4s7;s8;s10;s2s13;s9;s11s15;s5s13;s1s14;s17;s6s18s19;s5;s6;s8;s9;s9;s12;s12;s12;s15;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055387 0.000000 6.310793 3.641287 0.000000 4.919836 2.751512 3.975373 0.000000 6.067913 4.740106 3.105794 5.464914 0.000000 3.298714 4.959765 6.667340 6.424842 4.824253 0.000000 4.540016 1.493730 2.505295 2.461826 4.524638 6.061030 0.000000 5.329978 2.468500 3.145517 3.706067 5.562570 7.159210 1.549746 0.000000 6.819881 3.841058 3.138743 4.245624 6.082341 8.453427 2.543477 1.551284 0.000000 5.058950 2.433993 1.260560 3.217886 3.045774 5.662360 1.575095 2.632945 3.217638 0.000000 5.229403 2.461772 3.171004 1.261373 5.282334 6.820595 1.562820 2.588301 2.985758 2.544727 0.000000 5.343078 2.998955 3.560432 4.979362 5.488241 6.950901 2.571554 1.542586 2.561191 3.091572 3.966298 0.000000 4.120323 2.348932 2.480958 3.600042 2.393285 4.219291 2.412668 3.624287 4.547050 1.462780 3.375377 3.772856 0.000000 2.770023 1.389639 3.571552 3.319589 3.691817 3.739789 2.326112 3.502062 4.764683 2.334924 3.281558 3.693174 1.418775 0.000000 7.267547 4.262582 3.513629 3.641774 6.497869 8.920892 2.903926 2.554428 1.507825 3.642774 2.489842 3.910314 4.994432 5.211724 0.000000 6.632952 3.768174 3.543137 2.406790 6.180282 8.257265 2.575182 2.917680 2.531365 3.402475 1.474220 4.415863 4.557014 4.661324 1.366624 0.000000 4.687919 3.668032 3.261702 4.742625 1.385273 3.671921 3.829167 4.983078 5.816577 2.646652 4.681226 4.924431 1.426026 2.451084 6.265963 5.822419 0.000000 1.815273 2.458787 4.879579 4.277537 4.262449 2.513144 3.682062 4.757658 6.111601 3.684392 4.504525 4.764043 2.483185 1.404681 6.565385 5.941554 2.879194 0.000000 4.177984 4.174082 4.632881 5.427495 2.474485 2.350508 4.759223 5.929211 6.958753 3.861710 5.585379 5.773997 2.438088 2.789195 7.420183 6.873642 1.408826 2.470884 0.000000 2.868822 3.720041 5.300404 5.238471 3.768378 1.391067 4.712983 5.850201 7.095810 4.272977 5.521768 5.721723 2.836669 2.415503 7.558479 6.933287 2.473105 1.422134 1.426572 0.000000 6.952629 6.071111 4.504881 6.767546 1.469668 5.016484 5.976117 7.008980 7.523472 4.514815 6.695923 6.827234 3.738183 4.895239 7.936226 7.599805 2.444257 5.161477 2.873984 4.300511 0.000000 3.139478 5.465819 7.705863 6.720745 6.127400 1.480156 6.729382 7.841727 9.203210 6.605288 7.299733 7.770064 5.232069 4.461886 9.557471 8.772217 4.913702 3.100925 3.680485 2.507614 6.372924 0.000000 5.197921 2.614370 4.176933 3.766377 6.480584 7.483195 2.135661 1.109848 2.166034 3.538229 2.792255 2.168609 4.353760 3.898266 2.854820 3.092600 5.754378 4.999893 6.549886 6.248642 7.921670 7.979624 0.000000 7.239893 4.271370 2.542622 4.741400 5.531860 8.468802 2.905957 2.188027 1.109204 3.002826 3.509618 2.736451 4.395464 4.921114 2.132603 3.115184 5.496305 6.292910 6.746585 7.095750 6.916620 9.368353 3.082721 0.000000 7.469286 4.625697 4.152543 5.177298 7.061966 9.298046 3.492953 2.182151 1.107320 4.251455 3.938370 2.840275 5.524974 5.641419 2.154224 3.349053 6.790575 6.930768 7.895726 7.969440 8.484444 10.021068 2.449788 1.775978 0.000000 6.158540 3.967560 4.441209 5.842343 6.499241 7.927922 3.524922 2.185051 2.801745 4.129802 4.768101 1.105394 4.875056 4.758861 4.243966 4.981988 5.997068 5.764793 6.831103 6.746351 7.809149 8.712337 2.503858 3.039945 2.631518 0.000000 5.798072 3.465430 2.996322 5.327101 4.788316 6.878477 2.873589 2.199318 2.831477 2.792569 4.311032 1.105229 3.496658 3.805239 4.190221 4.736568 4.449015 4.906909 5.421802 5.628583 6.071465 7.871897 3.100124 2.551854 3.239895 1.786503 0.000000 4.455804 2.648299 4.127991 5.087873 5.505221 6.191741 2.812625 2.194059 3.523602 3.379487 4.278149 1.103394 3.633990 3.237101 4.735783 5.011041 4.719338 4.062737 5.323602 5.063107 6.773341 6.942933 2.513344 3.772459 3.831782 1.785587 1.794723 0.000000 8.350535 5.358242 4.304054 4.533642 7.352014 9.999887 3.999464 3.537238 2.237642 4.628239 3.479284 4.783909 6.020272 6.302263 1.098859 2.130923 7.240421 7.659974 8.440260 8.632788 8.756852 10.640680 3.762482 2.678198 2.485171 4.948854 5.016741 5.684515 0.000000 7.305306 4.617806 4.349086 2.638912 6.832797 8.886688 3.554614 4.001622 3.535012 4.276762 2.184945 5.509441 5.342242 5.446572 2.156976 1.095840 6.524282 6.652053 7.540597 7.603546 8.193656 9.312311 4.072371 4.067594 4.252627 6.055165 5.820423 6.078268 2.482634 0.000000 5.010335 5.265406 5.443782 6.396379 2.792074 2.469558 5.817728 6.976844 7.953422 4.815190 6.602457 6.757298 3.449023 3.879093 8.408699 7.860966 2.197946 3.429725 1.092012 2.143717 2.595342 3.835639 7.628291 7.664608 8.894520 7.794025 6.321515 6.308443 9.403197 8.487707 0.000000 7.944589 6.785650 4.638727 7.303139 2.047265 6.115039 6.478112 7.419770 7.727240 4.934677 7.138555 7.253606 4.440319 5.719540 8.107636 7.868844 3.312452 6.139912 3.942676 5.365626 1.098832 7.467588 8.402369 6.999175 8.667100 8.178682 6.401153 7.343562 8.827749 8.426416 3.689217 0.000000 6.902008 6.336887 5.100629 7.417885 2.133322 4.749670 6.400416 7.319981 7.957207 5.007154 7.304574 6.917736 4.099580 5.107557 8.536350 8.273652 2.762526 5.190651 2.854455 4.208670 1.106435 6.183478 8.212760 7.356297 8.852707 7.855574 6.145374 6.748200 9.396397 8.952896 2.392532 1.807169 0.000000 6.973100 6.358328 5.118163 6.788605 2.132379 4.777773 6.378379 7.570247 8.135326 5.008459 6.918375 7.531539 4.101110 5.119074 8.399470 7.894940 2.771885 5.216479 2.867693 4.226376 1.106418 6.013428 8.411069 7.615153 9.147340 8.562737 6.873939 7.416429 9.234241 8.384205 2.385156 1.806349 1.811766 0.000000 2.747413 5.493394 8.089871 7.029665 6.768280 2.136378 6.872007 7.823777 9.269824 6.930955 7.532904 7.657064 5.624557 4.664785 9.714963 8.998528 5.486399 3.263585 4.331617 3.014063 7.118444 1.101082 7.852620 9.511517 9.997711 8.514468 7.865230 6.733479 10.808243 9.593989 4.602644 8.213786 6.850864 6.879814 0.000000 4.226878 6.524786 8.548239 7.660326 6.674728 2.049131 7.741880 8.885872 10.220153 7.506060 8.283825 8.784692 6.093256 5.458350 10.559150 9.751223 5.581627 4.128913 4.249159 3.312912 6.694469 1.100874 9.059865 10.335149 11.059422 9.733657 8.822907 7.963850 11.635512 10.256660 4.127651 7.778253 6.447797 6.221965 1.808419 0.000000 3.018585 5.157073 7.495817 6.017387 6.155603 2.141594 6.391481 7.606559 8.918475 6.375441 6.741331 7.752702 5.087286 4.259146 9.108933 8.207227 4.925772 3.016345 3.856128 2.700662 6.526431 1.103757 7.687691 9.151834 9.772037 8.723901 7.920413 6.998687 10.171275 8.647615 4.149836 7.593187 6.521994 6.088742 1.805004 1.808942 0.000000 0.3937658 0.1957393 0.1548926 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12107 LenP2D= 38386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.22D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1453.10527982489 -1453.03858595966 0.066693865233 -1453.33314463474 -0.294558675081 -1453.37383695695 -0.040692322212 -1453.46691988214 -0.093082925184 -1453.47027272267 -0.003352840537 -1453.47114143244 -0.000868709772 -1453.47135296351 -0.000211531069 -1453.47138369431 -0.000030730795 -1453.47129129283 0.000092401474 -1453.47129331330 -0.000002020468 -1453.47129236298 0.000000950324 -1453.47129431220 -0.000001949220 -1453.47129438227 -0.000000070067 -1453.47129438501 -0.000000002748 -1453.47129438528 -0.000000000266 -1453.47129438532 -0.000000000040 -1453.47129438534 -0.000000000023 -1453.47129439 18 1.448959026110e+03 -7.455658507448e+03 2.533126935406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45834194e-01 1.02650513e-01 1.11632108e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005325076 -0.061012434 0.001157627 0.006558442 -0.008457284 0.001266395 0.043967225 0.079043345 0.006021021 -0.037312541 -0.021648920 -0.070235733 0.006925777 0.014894794 0.000502806 -0.015088785 -0.000218656 -0.000412098 -0.000951176 -0.010981688 0.003025314 0.006222242 -0.000752216 0.002177980 -0.000713446 0.006470760 0.009583979 -0.037007396 -0.073316675 -0.005625455 0.037793848 0.021375629 0.062762229 -0.007076965 -0.002001783 0.004816086 -0.005668739 -0.014600357 -0.002588363 -0.003191334 0.015193205 -0.000019470 0.014621561 0.007035905 0.020482873 -0.008098001 -0.006611991 -0.024965984 -0.001336199 -0.007627949 0.001171978 0.000732521 0.045212461 -0.001392100 0.009187511 0.007766717 -0.000026996 0.009070001 0.011416162 0.001620032 0.013120372 0.007424221 0.000609555 -0.018785460 0.003160048 -0.001672438 -0.000842474 0.007812576 -0.001526718 0.000487896 -0.005958052 -0.000509530 0.000485574 -0.001224434 -0.001314908 0.004352712 -0.002237644 0.003974959 0.000459988 0.005448077 -0.000771225 -0.002655228 -0.002650001 0.000285705 0.004021985 0.000419792 -0.003852852 0.002725746 0.000207695 -0.002209566 -0.003924822 0.000137438 -0.000348708 -0.007262017 0.003917569 -0.000440442 -0.007232946 0.000897393 0.004427089 -0.006300296 0.000789227 -0.005123642 -0.000459173 -0.006386619 0.001516223 -0.002189205 -0.007156742 -0.000408855 0.000037724 -0.005779568 -0.001956770 0.079043345 0.018484381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1453.49728496638 -1453.49731447151 -0.000029505132 -1453.49731289849 0.000001573023 -1453.49731476859 -0.000001870102 -1453.49731480325 -0.000000034656 -1453.49731482297 -0.000000019721 -1453.49731482573 -0.000000002762 -1453.49731482586 -0.000000000127 -1453.49731482589 -0.000000000028 -1453.49731482586 0.000000000023 -1453.49731483 10 1.447583684715e+03 -7.391848839025e+03 2.502099590953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713756 -18.814481 -18.810399 -18.809137 -18.760116 -18.754678 -10.000792 -9.994579 -9.994414 -9.993229 -9.992094 -9.981206 -9.972389 -9.960749 -9.957106 -9.938307 -9.928988 -9.926175 -9.919798 -9.918484 -9.915802 -9.890340 -9.192569 -7.018867 -7.004284 -7.003998 -1.006953 -0.989968 -0.984265 -0.952526 -0.947868 -0.815749 -0.779206 -0.777639 -0.721509 -0.716432 -0.693399 -0.685232 -0.655872 -0.649775 -0.630538 -0.590897 -0.570896 -0.547035 -0.537988 -0.519225 -0.499691 -0.477126 -0.470321 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0.456051 0.463807 0.472266 0.482713 0.485550 0.501070 0.507015 0.518235 0.522901 0.543817 0.547317 0.549938 0.569774 0.579323 0.587894 0.603430 0.606444 0.627301 0.641286 0.667548 0.680019 0.692223 0.706118 0.735593 0.761458 0.767254 0.776755 0.782458 0.791717 0.803093 0.805686 0.828310 0.839652 0.856560 0.863579 0.867677 0.874467 0.884750 0.887684 0.906414 0.927591 0.940981 0.952119 0.968885 0.993209 0.996952 1.008446 1.019386 1.033670 1.043209 1.058335 1.063834 1.069823 1.078995 1.088477 1.102485 1.115693 1.130460 1.138004 1.147840 1.160620 1.175783 1.185919 1.197895 1.219166 1.236390 1.273204 1.284914 1.320585 1.347888 1.380221 1.451470 1.688251 1.716632 1.770683 1.801877 1.863457 5.878798 5.906402 5.952464 8.866006 22.254254 22.414721 22.496087 22.500614 22.518500 22.536258 22.552681 22.558065 22.622462 22.631882 22.640411 22.665097 22.688678 22.698062 22.727085 22.787782 41.518636 41.547800 41.556827 41.575533 41.594825 217.773988 137.016870 29.115290 29.115848 29.116616 29.116735 29.116716 15.956897 15.953859 15.955126 15.955579 15.952914 15.956174 15.954332 15.958017 15.958592 15.956155 15.958349 15.950298 15.952742 15.954026 15.956248 15.956298 21.398468 20.478821 20.498088 20.498125 2.398224 2.545559 2.547914 2.665304 2.677073 2.022035 1.510123 2.259048 1.872003 1.624435 1.894522 1.732545 1.646933 1.790397 1.521407 1.658431 1.644620 1.653872 1.541101 1.774756 1.549778 1.626226 1.279012 1.673936 1.871782 1.189998 1.372324 1.239100 1.229001 1.847541 1.431636 1.353258 1.344382 1.378343 1.528039 1.631294 1.376364 1.845973 1.861935 1.262800 1.519220 1.592066 1.610068 2.176977 1.768328 1.794140 1.270753 1.468752 2.128196 2.080406 2.277722 2.329502 1.511749 2.065206 2.178485 2.083483 2.058691 2.247891 1.911127 1.946208 2.142417 2.391158 1.893354 1.912752 2.099744 2.008029 2.226823 1.151264 1.184416 1.630818 1.534793 1.646455 1.805875 1.387129 1.211971 1.389472 1.499669 1.617457 1.930506 1.579673 1.482910 1.257189 1.352536 1.254546 1.340308 2.080113 1.373966 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3.304906 2.995737 2.941684 5.236201 5.328271 5.262424 5.424555 5.575924 16.515867 16.579958 16.506456 34.890289 57.410609 57.408885 57.392117 57.392016 57.399429 57.404704 57.414246 57.408583 57.399765 57.397174 57.402229 57.395145 57.397802 57.383490 57.398937 57.386104 105.843158 105.842769 105.841015 105.840081 105.837697 562.002549 1.447583684715D+03 PT13290.800S 2018-04-20T23:05:12.000+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 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.061398 -0.253129 -0.151908 -0.138528 -0.213694 -0.252656 0.061048 -0.132578 -0.509078 0.076793 0.127670 -0.754772 -0.017028 0.514632 -0.114440 -0.301306 0.237779 -0.759675 -0.589011 0.543881 -0.532894 -0.526962 0.251225 0.275931 0.222088 0.224494 0.234480 0.246073 0.221517 0.248511 0.272337 0.253824 0.227088 0.229886 0.239797 0.234525 0.242681 0.00000 -18.75468 -10.00079 -9.99458 -9.99441 -9.99323 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255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71376 -18.81448 -18.81040 -18.80914 -18.76012 -18.75468 -10.00079 -9.99458 -9.99441 -9.99323 -9.99209 -9.98121 -9.97239 -9.96075 -9.95711 -9.93831 -9.92899 -9.92617 -9.91980 -9.91848 -9.91580 -9.89034 -9.19257 -7.01887 -7.00428 -7.00400 -1.00695 -0.98997 -0.98427 -0.95253 -0.94787 -0.81575 -0.77921 -0.77764 -0.72151 -0.71643 -0.69340 -0.68523 -0.65587 -0.64977 -0.63054 -0.59090 -0.57090 -0.54704 -0.53799 -0.51922 -0.49969 -0.47713 -0.47032 -0.46738 -0.45068 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74384 1.22401 0.97490 1.00957 1.09213 0.92429 1.80366 1.78130 1.80234 0.22685 0.22911 0.22773 0.93896 0.64901 0.91407 0.93474 0.56505 0.96174 1.13240 0.85921 0.94946 0.94003 0.95988 1.15527 1.29551 0.17635 0.33447 0.45023 1.13254 0.85912 0.97731 0.86210 1.25561 1.12187 0.98870 0.37385 0.26244 0.35809 1.13256 0.85909 0.98058 0.86333 1.25298 0.96744 1.13637 0.37819 0.33064 0.27879 1.13234 0.85932 0.94961 0.89881 1.15046 0.98528 1.29150 0.31431 0.17373 0.46056 1.13230 0.85941 0.94228 0.90127 1.05464 1.12593 1.25405 0.27064 0.29208 0.44542 1.17449 0.81360 0.73611 0.63628 0.79524 0.80380 0.91147 -0.01480 -0.01454 0.08740 1.17433 0.81410 0.72405 0.58852 0.84982 0.91447 0.85063 0.03469 0.15211 0.03399 1.17423 0.81419 0.72307 0.67006 0.88326 0.92526 0.87948 0.12662 0.18300 0.11076 1.17457 0.81362 0.77902 0.36003 0.90244 0.86585 0.71573 0.06411 0.08787 0.17189 1.17462 0.81375 0.79162 0.35095 0.90162 0.70840 0.85752 0.01395 0.15634 0.07534 1.17422 0.81430 0.72171 0.72235 0.91882 0.92999 0.86765 0.21006 0.22413 0.15247 1.17417 0.81385 0.74108 0.43902 0.90497 0.89057 0.87490 0.00006 -0.13495 0.27238 1.17441 0.81369 0.77457 0.29929 0.84163 0.90397 0.79944 -0.17337 -0.08075 0.16429 1.17454 0.81403 0.76567 0.54082 0.92896 0.70677 0.91105 0.10690 0.19219 -0.02406 1.17440 0.81406 0.75383 0.53747 0.88075 0.79072 0.94587 0.08907 0.21467 0.08603 1.17444 0.81379 0.77576 0.32551 0.95747 0.77871 0.79694 0.01085 -0.04408 0.18226 1.17427 0.81396 0.71455 0.79885 0.92214 0.75574 0.92069 0.26838 -0.02824 0.28828 1.17422 0.81405 0.73738 0.57330 0.92600 0.89046 0.84950 0.14398 0.16182 0.29418 1.17447 0.81389 0.77386 0.31040 0.78525 0.93083 0.80199 -0.05789 -0.20956 0.18120 1.17435 0.81430 0.74983 0.69243 0.80788 0.86093 0.96709 0.11876 0.16477 0.18106 1.17438 0.81432 0.75102 0.68855 0.94719 0.76012 0.91741 0.19302 0.09412 0.17395 0.51268 0.23944 0.50097 0.22362 0.51046 0.26858 0.51026 0.27245 0.50962 0.25930 0.50925 0.24445 0.51400 0.26984 0.50939 0.24067 0.50856 0.22134 0.51193 0.23290 0.51108 0.26176 0.51114 0.26191 0.51134 0.24351 0.51339 0.24861 0.51082 0.25249 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 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.003288 -0.252805 -0.191630 -0.179973 -0.215924 -0.278019 0.070957 -0.136702 -0.489944 0.064890 0.155882 -0.735707 0.023951 0.482820 -0.116873 -0.286863 0.228348 -0.628606 -0.564878 0.495556 -0.531381 -0.514079 0.247887 0.275417 0.220961 0.217293 0.231073 0.246304 0.216164 0.249938 0.270102 0.255172 0.227165 0.226943 0.245153 0.238008 0.236689 0.00000 -5.88032724e-01 3.86930952e-01 6.75943108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4946 0.9835 1.7181 2.4805 -99.5646 -131.5884 -136.7020 -5.6513 11.4020 -2.6048 23.0537 -8.9701 -14.0836 -5.6513 11.4020 -2.6048 87.7609 56.8241 9.8757 -60.9213 -0.5172 -27.2480 23.6113 13.9970 -6.5888 -11.5341 -5177.4193 -2280.6918 -980.0974 10.5847 -14.1613 -308.5815 -12.8225 -122.9533 -9.9668 -1213.0846 -1088.8566 -584.1985 31.3940 -7.8211 -35.0536 0 -1453.4973148 4.76E-9 3.005E-5 17.1398704,-6.6690234,-10.470847,-4.2015715,8.4771328,-1.9365932 C01 [X(C16H15Cl1O5)] -0.5880327 0.386931 0.6759431 @ 0.000032565 0.000006840 0.000028816 0.000017143 0.000009140 -0.000001144 -0.000015779 -0.000070335 -0.000019386 -0.000043909 -0.000028704 -0.000058106 -0.000034950 -0.000063447 0.000029606 0.000003935 0.000055966 -0.000006585 0.000026483 0.000066342 0.000088163 -0.000058042 -0.000042229 -0.000035742 0.000031096 -0.000016481 -0.000015555 0.000005666 0.000044807 -0.000027054 0.000062373 0.000054281 0.000041530 0.000034126 0.000001576 -0.000008466 0.000000763 0.000072326 0.000032121 -0.000036931 -0.000121188 -0.000018008 -0.000000023 -0.000009627 -0.000006608 -0.000029478 0.000002133 -0.000011056 0.000027174 0.000005192 -0.000030157 0.000000759 0.000058506 -0.000021719 -0.000013262 0.000023069 0.000026715 0.000008743 -0.000084572 -0.000013720 -0.000009290 0.000003558 -0.000028582 0.000002458 -0.000049970 0.000006116 0.000001073 0.000005718 0.000011145 -0.000002690 0.000000680 -0.000003621 -0.000003582 0.000016862 0.000008588 -0.000008919 0.000008327 0.000008596 -0.000001947 0.000000077 -0.000003886 -0.000002097 0.000002966 0.000001022 0.000004088 0.000001091 0.000013903 0.000002144 0.000002299 0.000002910 0.000003164 0.000011508 0.000005388 -0.000007745 0.000004703 -0.000004568 0.000008967 0.000003521 -0.000000393 0.000004332 -0.000000358 0.000005301 -0.000007807 0.000010998 -0.000007196 0.000003050 0.000003724 0.000008752 -0.000003649 0.000010700 0.000002879 307.6211999999998 AuxInfo=1/0/N:12,21,22,15,9,16,19,8,17,20,11,13,18,14,10,7,1,4,3,5,6,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37ClOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s7;s4s7;s8;s10;s2s13;s9;s11s15;s5s13;s1s14;s17;s6s18s19;s5;s6;s8;s9;s9;s12;s12;s12;s15;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000298140 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6211999999998 0 1 AuxInfo=1/0/N:12,21,22,15,9,16,19,8,17,20,11,13,18,14,10,7,1,4,3,5,6,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37ClOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s7;s4s7;s8;s10;s2s13;s9;s11s15;s5s13;s1s14;s17;s6s18s19;s5;s6;s8;s9;s9;s12;s12;s12;s15;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5201.inp" -scrdir="/scratch/" chk=000298140-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298140 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000092 0.024586 0.008865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.552401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1988.6682701514 258 600 258 84 84 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 37 37 37 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 0 307.6211999999998 AuxInfo=1/0/N:12,21,22,15,9,16,19,8,17,20,11,13,18,14,10,7,1,4,3,5,6,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37ClOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s7;s4s7;s8;s10;s2s13;s9;s11s15;s5s13;s1s14;s17;s6s18s19;s5;s6;s8;s9;s9;s12;s12;s12;s15;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055387 0.000000 6.310793 3.641287 0.000000 4.919837 2.751512 3.975372 0.000000 6.067913 4.740106 3.105794 5.464914 0.000000 3.298714 4.959765 6.667340 6.424843 4.824253 0.000000 4.540016 1.493730 2.505295 2.461826 4.524638 6.061030 0.000000 5.329978 2.468501 3.145517 3.706067 5.562570 7.159211 1.549746 0.000000 6.819881 3.841058 3.138743 4.245624 6.082340 8.453427 2.543477 1.551283 0.000000 5.058950 2.433992 1.260560 3.217886 3.045774 5.662359 1.575095 2.632945 3.217638 0.000000 5.229403 2.461772 3.171004 1.261373 5.282334 6.820595 1.562820 2.588302 2.985758 2.544727 0.000000 5.343078 2.998956 3.560432 4.979362 5.488242 6.950901 2.571555 1.542585 2.561190 3.091572 3.966297 0.000000 4.120323 2.348932 2.480958 3.600043 2.393285 4.219291 2.412668 3.624287 4.547050 1.462780 3.375378 3.772856 0.000000 2.770024 1.389638 3.571552 3.319589 3.691817 3.739789 2.326111 3.502062 4.764682 2.334923 3.281558 3.693174 1.418775 0.000000 7.267547 4.262582 3.513629 3.641774 6.497868 8.920892 2.903926 2.554427 1.507825 3.642774 2.489842 3.910313 4.994432 5.211724 0.000000 6.632952 3.768174 3.543137 2.406789 6.180282 8.257265 2.575182 2.917680 2.531365 3.402475 1.474220 4.415863 4.557014 4.661323 1.366625 0.000000 4.687919 3.668031 3.261703 4.742626 1.385273 3.671920 3.829167 4.983078 5.816577 2.646653 4.681227 4.924431 1.426026 2.451084 6.265963 5.822419 0.000000 1.815272 2.458787 4.879579 4.277537 4.262449 2.513144 3.682062 4.757659 6.111601 3.684392 4.504525 4.764044 2.483185 1.404682 6.565385 5.941554 2.879194 0.000000 4.177984 4.174082 4.632882 5.427496 2.474485 2.350508 4.759223 5.929212 6.958753 3.861710 5.585380 5.773998 2.438088 2.789195 7.420183 6.873642 1.408826 2.470884 0.000000 2.868822 3.720041 5.300404 5.238471 3.768378 1.391067 4.712982 5.850201 7.095810 4.272976 5.521768 5.721723 2.836669 2.415503 7.558478 6.933287 2.473104 1.422134 1.426571 0.000000 6.952629 6.071111 4.504881 6.767546 1.469668 5.016484 5.976117 7.008980 7.523472 4.514815 6.695923 6.827234 3.738183 4.895240 7.936225 7.599805 2.444257 5.161478 2.873985 4.300511 0.000000 3.139478 5.465818 7.705862 6.720745 6.127400 1.480156 6.729382 7.841727 9.203209 6.605288 7.299733 7.770064 5.232068 4.461886 9.557470 8.772216 4.913702 3.100924 3.680485 2.507614 6.372925 0.000000 5.197921 2.614370 4.176933 3.766376 6.480584 7.483195 2.135661 1.109848 2.166034 3.538228 2.792255 2.168609 4.353761 3.898266 2.854820 3.092600 5.754378 4.999893 6.549886 6.248642 7.921670 7.979624 0.000000 7.239892 4.271370 2.542622 4.741400 5.531860 8.468802 2.905957 2.188026 1.109204 3.002826 3.509618 2.736450 4.395464 4.921113 2.132603 3.115184 5.496305 6.292910 6.746585 7.095749 6.916620 9.368353 3.082721 0.000000 7.469286 4.625698 4.152544 5.177298 7.061966 9.298046 3.492954 2.182151 1.107320 4.251455 3.938370 2.840275 5.524975 5.641420 2.154224 3.349054 6.790576 6.930768 7.895726 7.969441 8.484445 10.021069 2.449788 1.775978 0.000000 6.158540 3.967560 4.441208 5.842342 6.499241 7.927922 3.524922 2.185050 2.801745 4.129802 4.768101 1.105393 4.875056 4.758861 4.243965 4.981988 5.997068 5.764793 6.831103 6.746351 7.809149 8.712337 2.503858 3.039944 2.631518 0.000000 5.798072 3.465431 2.996321 5.327102 4.788316 6.878478 2.873589 2.199318 2.831477 2.792569 4.311032 1.105230 3.496658 3.805239 4.190221 4.736568 4.449015 4.906909 5.421802 5.628583 6.071465 7.871898 3.100125 2.551854 3.239895 1.786503 0.000000 4.455804 2.648300 4.127991 5.087873 5.505221 6.191741 2.812625 2.194059 3.523602 3.379487 4.278149 1.103395 3.633990 3.237102 4.735783 5.011041 4.719338 4.062738 5.323602 5.063108 6.773341 6.942933 2.513344 3.772459 3.831782 1.785587 1.794723 0.000000 8.350535 5.358243 4.304054 4.533642 7.352014 9.999888 3.999465 3.537238 2.237643 4.628239 3.479284 4.783909 6.020273 6.302263 1.098860 2.130924 7.240422 7.659975 8.440261 8.632788 8.756852 10.640680 3.762482 2.678198 2.485172 4.948854 5.016741 5.684516 0.000000 7.305306 4.617806 4.349086 2.638911 6.832797 8.886688 3.554614 4.001623 3.535012 4.276762 2.184945 5.509441 5.342242 5.446572 2.156976 1.095840 6.524283 6.652053 7.540597 7.603546 8.193656 9.312311 4.072371 4.067594 4.252627 6.055165 5.820423 6.078269 2.482634 0.000000 5.010335 5.265405 5.443782 6.396379 2.792074 2.469558 5.817727 6.976844 7.953421 4.815190 6.602457 6.757298 3.449022 3.879093 8.408699 7.860966 2.197945 3.429724 1.092012 2.143716 2.595343 3.835638 7.628291 7.664607 8.894520 7.794025 6.321515 6.308443 9.403198 8.487707 0.000000 7.944588 6.785649 4.638726 7.303138 2.047265 6.115038 6.478112 7.419770 7.727239 4.934677 7.138554 7.253606 4.440318 5.719540 8.107635 7.868844 3.312452 6.139912 3.942676 5.365625 1.098831 7.467587 8.402369 6.999175 8.667100 8.178682 6.401153 7.343562 8.827749 8.426415 3.689217 0.000000 6.902007 6.336886 5.100628 7.417884 2.133322 4.749670 6.400416 7.319980 7.957206 5.007154 7.304574 6.917736 4.099579 5.107556 8.536349 8.273651 2.762525 5.190651 2.854454 4.208669 1.106434 6.183478 8.212760 7.356297 8.852707 7.855573 6.145374 6.748200 9.396397 8.952896 2.392532 1.807169 0.000000 6.973100 6.358328 5.118163 6.788606 2.132379 4.777773 6.378379 7.570247 8.135326 5.008459 6.918375 7.531539 4.101110 5.119074 8.399469 7.894939 2.771885 5.216479 2.867694 4.226376 1.106418 6.013428 8.411069 7.615152 9.147341 8.562737 6.873939 7.416429 9.234241 8.384204 2.385156 1.806348 1.811766 0.000000 2.747413 5.493394 8.089871 7.029666 6.768280 2.136378 6.872007 7.823777 9.269824 6.930955 7.532904 7.657065 5.624557 4.664786 9.714963 8.998528 5.486399 3.263585 4.331617 3.014063 7.118444 1.101083 7.852621 9.511517 9.997712 8.514468 7.865230 6.733480 10.808244 9.593990 4.602644 8.213786 6.850864 6.879814 0.000000 4.226878 6.524786 8.548239 7.660326 6.674729 2.049131 7.741880 8.885873 10.220153 7.506060 8.283825 8.784693 6.093256 5.458351 10.559151 9.751223 5.581627 4.128913 4.249159 3.312913 6.694470 1.100874 9.059866 10.335149 11.059422 9.733658 8.822908 7.963851 11.635513 10.256660 4.127651 7.778253 6.447797 6.221965 1.808419 0.000000 3.018585 5.157072 7.495817 6.017387 6.155604 2.141594 6.391481 7.606560 8.918475 6.375441 6.741331 7.752702 5.087286 4.259147 9.108933 8.207226 4.925771 3.016345 3.856128 2.700662 6.526431 1.103756 7.687691 9.151834 9.772038 8.723900 7.920413 6.998687 10.171275 8.647615 4.149836 7.593187 6.521994 6.088742 1.805005 1.808942 0.000000 C16H15ClO5 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 0 307.6211999999998 AuxInfo=1/0/N:12,21,22,15,9,16,19,8,17,20,11,13,18,14,10,7,1,4,3,5,6,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37ClOO1O1OOCCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s8;s3s7;s4s7;s8;s10;s2s13;s9;s11s15;s5s13;s1s14;s17;s6s18s19;s5;s6;s8;s9;s9;s12;s12;s12;s15;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3937658 0.1957393 0.1548926 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= 13861 NPrTT= 70631 LenC2= 12107 LenP2D= 38386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.22D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1453.13592342717 -1452.53379652938 0.602126897795 -1453.04461626488 -0.510819735500 -1452.94395936326 0.100656901617 -1453.47774234820 -0.533782984941 -1453.48000201363 -0.002259665430 -1453.49535981520 -0.015357801574 -1453.49690600945 -0.001546194250 -1453.49702767004 -0.000121660584 -1453.49704942279 -0.000021752752 -1453.49705352087 -0.000004098084 -1453.49726758553 -0.000214064653 -1453.49726953995 -0.000001954421 -1453.49726811261 0.000001427334 -1453.49727022229 -0.000002109678 -1453.49727031861 -0.000000096314 -1453.49727032411 -0.000000005502 -1453.49727032421 -0.000000000104 -1453.49727032436 -0.000000000152 -1453.49727032440 -0.000000000033 -1453.49727032 20 1.447583767473e+03 -7.391848254062e+03 2.502098946113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.89D+02 1.20D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.35D+02 3.73D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.19D+00 1.05D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 8.40D-04 3.01D-03. 88 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.78D-07 3.60D-05. 19 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.96D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 7.43D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 554 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.170 11.651 205.406 9.131 2.779 139.623 532.458 69.806 427.462 46.785 22.974 254.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5250.300S 2018-04-20T23:27:31.000+02:00 -100.71376 -18.81448 -18.81041 -18.80915 -18.76012 -18.75467 -10.00081 -9.99458 -9.99441 -9.99324 -9.99211 -9.98120 -9.97239 -9.96076 -9.95711 -9.93830 -9.92898 -9.92620 -9.91982 -9.91848 -9.91579 -9.89034 -9.19257 -7.01887 -7.00429 -7.00400 -1.00695 -0.98998 -0.98428 -0.95253 -0.94787 -0.81575 -0.77920 -0.77764 -0.72152 -0.71643 -0.69340 -0.68524 -0.65588 -0.64978 -0.63054 -0.59090 -0.57090 -0.54704 -0.53799 -0.51923 -0.49969 -0.47713 -0.47032 -0.46739 -0.45068 -0.44466 -0.43194 -0.42720 -0.42067 -0.41280 -0.40501 -0.40067 -0.38543 -0.38120 -0.37595 -0.37324 -0.37294 -0.36013 -0.35642 -0.35512 -0.34570 -0.33790 -0.33517 -0.32692 -0.31621 -0.31375 -0.30822 -0.30311 -0.30085 -0.29693 -0.28677 -0.26945 -0.24727 -0.24272 -0.21323 -0.21078 -0.20410 -0.19814 -0.10463 -0.09057 -0.04096 -0.03221 -0.01236 0.00922 0.02859 0.03493 0.04933 0.08256 0.08801 0.09739 0.10533 0.10704 0.11064 0.11481 0.12335 0.13071 0.13460 0.14007 0.14828 0.15389 0.15784 0.16025 0.16244 0.16681 0.17116 0.17442 0.18250 0.18555 0.19625 0.20127 0.20735 0.20908 0.21570 0.22192 0.22685 0.22772 0.23064 0.24259 0.24582 0.25711 0.26266 0.26699 0.27708 0.28203 0.29480 0.29897 0.30616 0.30886 0.31431 0.32183 0.32423 0.33174 0.33867 0.34737 0.35206 0.36318 0.37242 0.37830 0.38155 0.38429 0.39150 0.39631 0.39797 0.40281 0.40783 0.42438 0.43085 0.43566 0.44654 0.45602 0.46382 0.47228 0.48271 0.48555 0.50106 0.50702 0.51823 0.52290 0.54383 0.54729 0.54993 0.56977 0.57932 0.58788 0.60339 0.60642 0.62730 0.64126 0.66754 0.68003 0.69224 0.70611 0.73561 0.76149 0.76723 0.77675 0.78246 0.79172 0.80310 0.80567 0.82830 0.83967 0.85655 0.86358 0.86768 0.87446 0.88474 0.88766 0.90642 0.92756 0.94101 0.95211 0.96888 0.99319 0.99696 1.00845 1.01937 1.03366 1.04320 1.05833 1.06383 1.06982 1.07897 1.08848 1.10246 1.11570 1.13047 1.13798 1.14784 1.16058 1.17577 1.18592 1.19792 1.21916 1.23640 1.27321 1.28486 1.32057 1.34789 1.38021 1.45148 1.68829 1.71664 1.77069 1.80187 1.86345 5.87881 5.90638 5.95246 8.86602 22.25424 22.41472 22.49608 22.50061 22.51849 22.53626 22.55268 22.55805 22.62245 22.63189 22.64041 22.66510 22.68866 22.69806 22.72708 22.78777 41.51863 41.54780 41.55682 41.57554 41.59483 217.77398 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 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.003395 -0.252728 -0.191686 -0.179978 -0.215880 -0.277994 0.071303 -0.137221 -0.489567 0.065006 0.155766 -0.735674 0.023681 0.482910 -0.116882 -0.286871 0.228511 -0.628058 -0.565140 0.495240 -0.531488 -0.514163 0.247901 0.275310 0.220896 0.217299 0.231086 0.246311 0.216138 0.249927 0.270175 0.255190 0.227203 0.226975 0.245176 0.238019 0.236702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O O O C C C C C C C C C C C C C C C C -0.003395 -0.252728 -0.191686 -0.179978 -0.215880 -0.277994 0.071303 0.110680 0.006639 0.065006 0.155766 -0.040977 0.023681 0.482910 0.099255 -0.036944 0.228511 -0.628058 -0.294965 0.495240 0.177880 0.205734 0.00000 -5.06741395e-01 4.20718259e-01 7.20553904e-01 2.84169822e+02 1.16513199e+01 2.05405981e+02 9.13139124e+00 2.77879576e+00 1.39622804e+02 -6.8098 -6.3107 -0.0012 -0.0009 -0.0003 7.1241 30.5948 44.8248 58.1135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4767 44.7853 58.0972 66.1389 72.2717 106.3948 116.1665 131.0027 142.3599 151.3830 158.6278 187.2834 189.1457 220.4454 227.1750 233.2176 244.5917 261.9956 290.9025 309.9384 312.7176 326.8418 350.0292 360.3131 385.2374 420.0574 437.9599 444.5450 471.4100 513.2744 557.2166 573.4924 594.8291 611.2980 636.5474 648.4406 675.6245 693.5333 722.8881 747.6384 767.9202 808.9481 835.3945 843.7694 881.7183 897.5993 904.4777 936.9071 948.2173 954.8012 990.8815 1001.9123 1022.3295 1043.8792 1085.3134 1097.0910 1104.9909 1110.2632 1111.3522 1121.6696 1150.4019 1156.1223 1179.5113 1196.4617 1213.3395 1215.6927 1239.7959 1299.5199 1314.3812 1326.5600 1347.9595 1367.5784 1374.9939 1390.1843 1398.6597 1425.8763 1435.5507 1447.9172 1457.7039 1466.1854 1467.2219 1468.2211 1477.0153 1481.6104 1484.4976 1575.7235 1590.2971 1609.6841 1621.6413 1637.1658 2970.7097 2974.5147 2982.8597 2985.0573 2998.7817 3028.8727 3063.8769 3076.6177 3093.5393 3111.9349 3112.9200 3126.8361 3138.7034 3154.7173 3186.0378 5.0760 3.8971 5.0863 6.5277 4.1011 4.6463 5.6441 6.1100 3.7622 3.4286 1.3706 3.4417 2.8365 1.9255 2.8153 1.1123 3.8050 3.5914 3.9808 3.0617 7.8914 5.1078 5.6537 8.6586 6.1736 3.3959 5.1540 5.0488 6.3760 5.8910 5.2388 5.7135 4.7959 5.5378 6.0681 4.5263 6.0390 3.1181 3.4174 5.0804 3.6199 3.5990 4.8249 2.3470 2.3902 2.3143 3.1302 7.7412 6.3535 2.9669 1.3348 2.0336 3.1975 5.3839 4.5021 2.1291 1.2498 1.2603 2.3622 2.1031 1.4668 1.4106 2.7348 2.7117 1.5112 1.9056 1.9459 1.3129 3.3832 1.6578 1.6062 7.5045 1.8075 1.2462 5.7871 1.2715 1.0936 1.3651 1.0593 1.1480 1.0795 1.0504 1.0495 2.4742 1.0507 10.2518 10.6746 8.9452 11.7771 6.8193 1.0325 1.0663 1.0743 1.0393 1.0292 1.0985 1.1044 1.0995 1.0998 1.1045 1.0877 1.1052 1.1004 1.0975 1.0908 0.0028 0.0046 0.0101 0.0168 0.0126 0.0310 0.0449 0.0618 0.0449 0.0463 0.0203 0.0711 0.0598 0.0551 0.0856 0.0356 0.1341 0.1452 0.1985 0.1733 0.4547 0.3215 0.4081 0.6623 0.5398 0.3530 0.5825 0.5878 0.8348 0.9144 0.9584 1.1072 0.9998 1.2192 1.4486 1.1213 1.6241 0.8837 1.0522 1.6731 1.2577 1.3876 1.9839 0.9845 1.0948 1.0986 1.5087 4.0036 3.3657 1.5936 0.7722 1.2027 1.9690 3.4566 3.1244 1.5098 0.8991 0.9153 1.7190 1.5589 1.1437 1.1109 2.2417 2.2871 1.3108 1.6593 1.7622 1.3063 3.4437 1.7188 1.7195 8.2694 2.0134 1.4190 6.6701 1.5232 1.3279 1.6862 1.3262 1.4541 1.3692 1.3341 1.3490 3.2000 1.3643 14.9973 15.9059 13.6560 18.2472 10.7691 5.3686 5.5583 5.6318 5.4565 5.4531 5.9374 6.1085 6.1318 6.2013 6.3022 6.2100 6.3667 6.3869 6.4352 6.5236 7.2710 2.0744 2.1826 3.5868 6.1067 1.3394 0.2063 3.5836 1.2322 1.7614 0.4538 6.4789 1.6414 0.1773 0.3946 0.0113 1.4527 3.5935 5.0909 1.5808 2.1085 3.7391 3.7800 8.5409 0.7490 2.0793 3.0376 6.9937 7.8084 25.0571 5.1900 1.8568 10.3055 25.2350 1.7386 9.3134 12.6342 3.6102 19.4067 3.1575 9.3974 23.7863 8.1882 45.1300 6.5720 10.3944 28.6027 3.0099 111.3577 58.9305 0.8869 6.0387 28.5420 135.1511 78.4977 11.9547 2.4452 0.0653 18.0612 30.5076 5.3239 29.0212 292.8660 42.4024 3.5362 90.0371 25.7696 5.7972 95.5812 19.1092 6.6853 57.2948 19.2953 16.9526 89.2732 44.3504 44.0488 22.8904 17.1989 83.1282 53.1551 15.9315 21.0537 63.0315 10.5828 280.1304 179.1822 505.1728 80.3536 125.8384 59.9177 10.2856 7.2165 26.6958 62.4484 19.8653 37.1991 35.9080 15.1554 28.5029 18.7090 20.4151 14.4421 22.1130 1.2099 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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