Gaussian 09 GINC-KIMIK2019 CBGUSER 000191722 EM64L-G09RevD.01 19-Oct-2017 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 284.13759999999985 0 1 AuxInfo=1/0/N:17,18,10,14,11,16,13,12,15,20,21,19,9,8,1,4,6,5,7,2,3/E:(1,2)(10,11)(16,18)(17,19)/CRV:9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1/rA:41O1OO1OOO1O1NNCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s9;s13;s1s8s13;s14;s11;s11;s2s3s12;s4s6s16;s5s7s16;s10;s10;s11;s12;s13;s14;s14;s8;s16;s17;s17;s17;s18;s18;s18;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6765.inp" -scrdir="/scratch/" chk=000191722.chk nprocshared=4 mem=7GB #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 000191722 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 19 39 19 20 40 21 41 20 21 12 15 29 13 37 38 11 12 22 23 17 18 24 19 25 14 15 26 16 27 28 20 21 30 31 32 33 34 35 36 1.2185 1.3786 0.9948 1.2043 1.365 1.0006 1.371 0.9986 1.2076 1.2055 1.4751 1.397 1.0176 1.4909 1.0189 1.0167 1.5463 1.5388 1.1094 1.1082 1.5343 1.5313 1.1226 1.5313 1.1358 1.5444 1.5455 1.1274 1.5366 1.1116 1.1192 1.5173 1.5168 1.1333 1.0957 1.0951 1.0952 1.0947 1.094 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 21 12 12 15 13 13 37 11 11 11 12 12 22 10 10 10 17 17 18 8 8 8 10 10 19 9 9 9 14 14 15 13 13 13 16 16 27 1 1 8 14 14 14 20 20 21 11 11 11 31 31 32 11 11 11 34 34 35 2 2 3 4 4 6 5 5 7 2 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 39 40 41 15 29 29 37 38 38 12 22 23 22 23 23 17 18 24 18 24 24 10 19 25 19 25 25 14 15 26 15 26 26 16 27 28 27 28 28 8 13 13 20 21 30 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 12 12 6 16 16 7 16 16 112.6192 112.8243 113.0212 120.4202 116.0957 122.9373 109.9289 111.2614 107.3016 112.8625 109.385 109.2185 109.0537 110.1612 105.9217 109.1761 111.6245 108.4958 110.7856 108.2555 108.4132 112.885 109.1196 108.8186 108.4638 109.7877 107.63 108.4369 108.3289 112.7254 109.2531 109.3261 108.7183 113.5417 110.2467 109.5524 109.4164 109.5197 104.1429 121.0964 124.133 114.7583 110.1569 111.24 108.4252 110.5805 108.1781 108.1611 110.9862 111.6928 111.9242 107.06 107.2 107.7273 112.142 111.4345 111.2538 107.1191 107.5963 107.0312 119.9562 111.1494 128.8759 121.5301 109.1903 129.2748 120.8293 108.9491 130.2071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 41 41 15 15 15 29 29 29 12 12 29 29 37 37 37 38 38 38 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 10 10 10 18 18 18 24 24 24 10 10 10 17 17 17 24 24 24 8 8 10 10 25 25 9 9 9 15 15 15 26 26 26 9 9 14 14 26 26 13 13 13 27 27 27 28 28 28 14 14 21 21 30 30 14 14 20 20 30 30 2 2 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 19 19 20 20 21 21 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 3 12 6 16 7 16 10 19 25 10 19 25 1 13 1 13 14 15 26 14 15 26 17 18 24 17 18 24 17 18 24 8 19 25 8 19 25 8 19 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 16 27 28 16 27 28 16 27 28 1 8 1 8 1 8 20 21 30 20 21 30 20 21 30 4 6 4 6 4 6 5 7 5 7 5 7 1.6109 -179.8175 -3.3666 175.9122 -1.7008 179.5486 -108.3871 130.9381 13.7577 63.3783 -57.2965 -174.4769 -1.8073 176.966 -172.9914 5.7819 67.3649 -174.1717 -53.8225 -173.9153 -55.4519 64.8974 -178.2655 58.9126 -60.487 60.1376 -62.6842 177.9162 -55.37 -178.1919 62.4086 63.844 -175.1078 -57.7549 -174.3721 -53.3239 64.029 -58.5247 62.5235 179.8765 177.1092 57.7188 -63.1685 -59.5692 -178.9595 60.1531 59.1795 -60.2108 178.9018 53.2165 173.2931 -67.3453 -68.6818 51.3949 170.7564 172.665 -67.2584 52.1032 38.3436 -143.2462 -85.001 93.4093 156.274 -25.3158 -140.6528 -17.4781 96.5615 101.471 -135.3543 -21.3147 -17.3921 105.7826 -140.1778 -103.5719 77.6972 14.3721 -164.3588 133.6125 -45.1184 -57.6607 65.3245 -175.862 178.7105 -58.3043 60.5092 65.1431 -171.8718 -53.0583 -104.0342 75.1716 132.5953 -48.1989 14.3191 -166.4751 155.6858 -22.9094 -81.5725 99.8324 36.7141 -141.881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 70626 LenC2= 12225 LenP2D= 38638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.02D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00138 0.00251 0.00296 0.00314 0.00358 0.00381 0.00404 0.00508 0.00621 0.00715 0.01035 0.01310 0.01949 0.01999 0.02080 0.02113 0.03283 0.03436 0.03506 0.03589 0.03646 0.03774 0.03997 0.04217 0.04364 0.04595 0.04687 0.04752 0.04793 0.04929 0.05064 0.05405 0.05459 0.05519 0.05534 0.05617 0.05728 0.05763 0.06335 0.06648 0.07605 0.08427 0.08674 0.12418 0.12635 0.14866 0.15552 0.15760 0.15812 0.15904 0.15990 0.16010 0.16018 0.16048 0.16068 0.16125 0.16271 0.16764 0.17524 0.18039 0.18330 0.18788 0.19453 0.19807 0.22425 0.22574 0.23508 0.24536 0.24617 0.24806 0.25264 0.25549 0.25785 0.26144 0.26671 0.26935 0.28032 0.28867 0.28953 0.29132 0.29608 0.30008 0.30143 0.30366 0.30714 0.30958 0.31377 0.31663 0.32002 0.32624 0.32661 0.32782 0.32885 0.33677 0.34168 0.34226 0.34264 0.34300 0.34529 0.37603 0.38532 0.42533 0.44623 0.44874 0.46369 0.47632 0.47884 0.48049 0.48519 0.49032 0.49195 0.54256 0.82236 0.97647 0.99963 1.02451 RFO step: Lambda=-1.48082628D-08. 1 2 0.00116394 0.00000057 0.00000037 0.00000027 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 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 2.40770 2.65264 1.88205 2.36114 2.62924 1.88179 2.63472 1.88147 2.36126 2.36207 2.75613 2.59281 1.95147 2.80150 1.94179 1.94480 2.92949 2.95267 2.09274 2.09639 2.92468 2.92488 2.09651 2.88944 2.09192 2.95340 2.93596 2.09454 2.94339 2.08933 2.08872 2.89193 2.88590 2.08782 2.08906 2.09089 2.09256 2.09334 2.08971 2.08737 1.89679 1.91599 1.92051 2.14496 2.13983 1.99358 1.93277 1.96423 1.93039 1.98986 1.91296 1.90944 1.88159 1.89414 1.87212 1.90764 1.95784 1.88615 1.93565 1.88740 1.88711 1.97382 1.97060 1.86281 1.89329 1.89539 1.86325 2.03291 1.91711 1.85358 1.92306 1.89745 1.82714 2.01084 1.90354 1.89837 1.88748 1.86912 1.89124 2.17247 2.13656 1.97353 1.91281 1.98101 1.90218 1.91796 1.86952 1.87673 1.93415 1.94724 1.93405 1.88299 1.88011 1.88281 1.93339 1.92596 1.95244 1.88008 1.89645 1.87300 2.12666 1.97546 2.18040 2.15253 1.92873 2.20065 2.13378 1.92579 2.22344 0.00432 3.10835 -0.07089 3.01945 -0.05501 3.10493 -1.98719 2.13780 0.09592 1.26585 -0.89234 -2.93422 0.03742 -3.14156 3.07609 -0.10289 1.26572 -2.81621 -0.84962 -0.90501 1.29625 -3.02034 -3.03374 1.09510 -0.98356 1.13875 -1.01559 -3.09425 -0.90944 -3.06379 1.14074 1.07417 -3.00888 -0.99008 -3.08094 -0.88081 1.13799 -1.05856 1.14157 -3.12281 3.10218 1.00356 -1.09475 -1.01358 -3.11220 1.07268 1.05279 -1.04583 3.13905 0.98192 3.06243 -1.13685 -1.15663 0.92388 3.00779 3.06001 -1.14267 0.94124 0.18175 -2.99877 -2.02026 1.08241 2.22336 -0.95715 -1.87564 0.25011 2.30955 2.20927 -1.94817 0.11127 0.21629 2.34205 -1.88170 -2.78942 0.38868 -0.52720 2.65091 1.51010 -1.59499 -1.09175 1.05978 -3.13252 3.05704 -1.07461 1.01628 1.02221 -3.10945 -1.01856 -1.57829 1.51032 2.51662 -0.67797 0.48292 -2.71167 2.99553 -0.12653 -1.13894 2.02218 0.89023 -2.23184 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00015 -0.00003 -0.00010 0.00002 0.00003 0.00025 0.00034 0.00027 0.00017 0.00027 0.00019 -0.00012 -0.00002 -0.00006 0.00004 -0.00006 -0.00004 0.00000 -0.00016 -0.00014 -0.00010 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00007 -0.00003 0.00001 -0.00007 -0.00003 0.00001 -0.00007 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00109 0.00099 0.00115 0.00104 0.00115 0.00105 0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00003 0.00001 0.00010 0.00001 0.00011 0.00001 0.00002 -0.00007 -0.00018 -0.00021 -0.00019 -0.00013 -0.00016 -0.00014 -0.00014 -0.00017 -0.00015 -0.00007 -0.00015 -0.00004 -0.00012 -0.00007 -0.00014 0.00012 0.00014 0.00011 0.00012 0.00011 0.00013 -0.00003 0.00000 0.00000 0.00000 0.00009 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00002 -0.00001 -0.00004 0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00009 0.00000 0.00008 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00004 0.00001 -0.00005 0.00003 0.00015 0.00004 -0.00012 0.00001 0.00003 0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00004 -0.00009 -0.00003 0.00007 0.00004 -0.00002 0.00014 -0.00010 -0.00007 0.00002 0.00022 -0.00011 -0.00013 0.00003 -0.00003 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00022 -0.00011 -0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00001 -0.00007 0.00008 -0.00007 -0.00010 0.00013 0.00012 0.00011 0.00005 0.00003 0.00013 0.00003 0.00012 0.00022 0.00012 -0.00004 0.00013 -0.00013 0.00004 -0.00034 -0.00046 -0.00037 -0.00033 -0.00045 -0.00036 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00004 -0.00017 -0.00023 -0.00021 -0.00015 -0.00021 -0.00020 -0.00018 -0.00024 -0.00022 0.00004 0.00006 0.00004 0.00005 0.00007 0.00005 0.00004 0.00007 0.00005 -0.00011 -0.00014 -0.00013 -0.00013 -0.00016 -0.00014 -0.00010 -0.00013 -0.00012 0.00070 0.00066 0.00073 0.00069 0.00078 0.00074 0.00120 0.00131 0.00118 0.00128 0.00139 0.00126 0.00135 0.00146 0.00133 0.00029 0.00012 0.00025 0.00008 0.00013 -0.00004 -0.00049 -0.00043 -0.00040 -0.00053 -0.00047 -0.00043 -0.00054 -0.00047 -0.00044 -0.00047 -0.00048 -0.00070 -0.00071 -0.00061 -0.00063 0.00035 0.00028 0.00044 0.00038 0.00036 0.00030 2.40767 2.65264 1.88205 2.36114 2.62933 1.88180 2.63468 1.88146 2.36123 2.36209 2.75612 2.59282 1.95146 2.80142 1.94177 1.94479 2.92945 2.95275 2.09274 2.09638 2.92469 2.92487 2.09650 2.88945 2.09190 2.95345 2.93604 2.09454 2.94347 2.08932 2.08874 2.89191 2.88589 2.08783 2.08906 2.09089 2.09256 2.09334 2.08972 2.08737 1.89683 1.91594 1.92055 2.14497 2.13978 1.99361 1.93292 1.96427 1.93028 1.98987 1.91299 1.90946 1.88154 1.89411 1.87213 1.90763 1.95783 1.88615 1.93567 1.88737 1.88711 1.97386 1.97059 1.86285 1.89320 1.89536 1.86332 2.03295 1.91709 1.85371 1.92296 1.89737 1.82716 2.01106 1.90343 1.89824 1.88752 1.86910 1.89125 2.17241 2.13662 1.97354 1.91281 1.98123 1.90207 1.91789 1.86949 1.87670 1.93413 1.94723 1.93407 1.88299 1.88011 1.88282 1.93342 1.92598 1.95243 1.88004 1.89645 1.87301 2.12665 1.97543 2.18043 2.15248 1.92878 2.20065 2.13377 1.92572 2.22353 0.00425 3.10824 -0.07076 3.01957 -0.05490 3.10498 -1.98716 2.13793 0.09595 1.26597 -0.89213 -2.93410 0.03738 -3.14143 3.07597 -0.10284 1.26538 -2.81667 -0.84999 -0.90533 1.29580 -3.02070 -3.03374 1.09507 -0.98359 1.13879 -1.01559 -3.09424 -0.90945 -3.06382 1.14070 1.07400 -3.00911 -0.99029 -3.08110 -0.88102 1.13780 -1.05874 1.14133 -3.12303 3.10222 1.00363 -1.09470 -1.01353 -3.11212 1.07273 1.05283 -1.04576 3.13910 0.98180 3.06228 -1.13697 -1.15675 0.92372 3.00765 3.05990 -1.14280 0.94112 0.18245 -2.99810 -2.01953 1.08310 2.22414 -0.95641 -1.87444 0.25142 2.31073 2.21054 -1.94677 0.11253 0.21764 2.34351 -1.88037 -2.78914 0.38880 -0.52695 2.65099 1.51022 -1.59502 -1.09225 1.05935 -3.13292 3.05652 -1.07507 1.01584 1.02167 -3.10992 -1.01900 -1.57875 1.50983 2.51592 -0.67868 0.48230 -2.71230 2.99588 -0.12625 -1.13849 2.02256 0.89059 -2.23154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.006887 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.184687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 19 39 19 20 40 21 41 20 21 12 15 29 13 37 38 11 12 22 23 17 18 24 19 25 14 15 26 16 27 28 20 21 30 31 32 33 34 35 36 1.2741 1.4037 0.9959 1.2495 1.3913 0.9958 1.3942 0.9956 1.2495 1.25 1.4585 1.3721 1.0327 1.4825 1.0275 1.0291 1.5502 1.5625 1.1074 1.1094 1.5477 1.5478 1.1094 1.529 1.107 1.5629 1.5536 1.1084 1.5576 1.1056 1.1053 1.5303 1.5272 1.1048 1.1055 1.1064 1.1073 1.1077 1.1058 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 21 12 12 15 13 13 37 11 11 11 12 12 22 10 10 10 17 17 18 8 8 8 10 10 19 9 9 9 14 14 15 13 13 13 16 16 27 1 1 8 14 14 14 20 20 21 11 11 11 31 31 32 11 11 11 34 34 35 2 2 3 4 4 6 5 5 7 2 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 39 40 41 15 29 29 37 38 38 12 22 23 22 23 23 17 18 24 18 24 24 10 19 25 19 25 25 14 15 26 15 26 26 16 27 28 27 28 28 8 13 13 20 21 30 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 12 12 6 16 16 7 16 16 108.6781 109.7784 110.0369 122.897 122.6034 114.2236 110.7397 112.5421 110.6035 114.0106 109.6045 109.4029 107.8073 108.5262 107.2646 109.2995 112.1758 108.0681 110.9046 108.1402 108.1233 113.0915 112.907 106.7312 108.4777 108.598 106.7565 116.477 109.8424 106.2021 110.1833 108.7156 104.6872 115.2128 109.0649 108.7686 108.1448 107.0928 108.3603 124.4732 122.4161 113.0747 109.5962 113.5034 108.9867 109.8907 107.1155 107.5288 110.8186 111.5688 110.8127 107.8876 107.7223 107.8768 110.7753 110.3497 111.8667 107.7209 108.6587 107.3149 121.8484 113.1853 124.9278 123.3308 110.5083 126.0879 122.2565 110.3399 127.394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 40 41 41 15 15 15 29 29 29 12 12 29 29 37 37 37 38 38 38 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 10 10 10 18 18 18 24 24 24 10 10 10 17 17 17 24 24 24 8 8 10 10 25 25 9 9 9 15 15 15 26 26 26 9 9 14 14 26 26 13 13 13 27 27 27 28 28 28 14 14 21 21 30 30 14 14 20 20 30 2 2 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 19 19 20 20 21 21 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 3 12 6 16 7 16 10 19 25 10 19 25 1 13 1 13 14 15 26 14 15 26 17 18 24 17 18 24 17 18 24 8 19 25 8 19 25 8 19 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 16 27 28 16 27 28 16 27 28 1 8 1 8 1 8 20 21 30 20 21 30 20 21 30 4 6 4 6 4 6 5 7 5 7 5 0.2477 178.0952 -4.0615 173.002 -3.1516 177.8994 -113.8574 122.4869 5.4961 72.5281 -51.1276 -168.1184 2.144 -179.9982 176.2471 -5.895 72.5202 -161.357 -48.6794 -51.853 74.2698 -173.0525 -173.8206 62.7443 -56.3538 65.2458 -58.1892 -177.2874 -52.1069 -175.542 65.3599 61.5455 -172.396 -56.7272 -176.5251 -50.4666 65.2022 -60.6512 65.4074 -178.9238 177.742 57.5 -62.7243 -58.0737 -178.3157 61.46 60.3206 -59.9214 179.8542 56.2598 175.4642 -65.1365 -66.27 52.9344 172.3336 175.3256 -65.47 53.9292 10.4135 -171.8167 -115.7524 62.0174 127.3894 -54.8408 -107.4662 14.3305 132.3277 126.5817 -111.6217 6.3755 12.3927 134.1894 -107.8134 -159.8221 22.2698 -30.2062 151.8857 86.5222 -91.3859 -62.5527 60.721 -179.4799 175.1557 -61.5705 58.2285 58.5681 -178.1582 -58.3591 -90.4291 86.5348 144.1916 -38.8446 27.669 -155.3671 171.6315 -7.2497 -65.2563 115.8625 51.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:17,18,10,14,11,16,13,12,15,20,21,19,9,8,1,4,6,5,7,2,3/E:(1,2)(10,11)(16,18)(17,19)/CRV:9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1/rA:41O1OO1OOO1O1NNCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s9;s13;s1s8s13;s14;s11;s11;s2s3s12;s4s6s16;s5s7s16;s10;s10;s11;s12;s13;s14;s14;s8;s16;s17;s17;s17;s18;s18;s18;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.685642 0.000000 4.710698 2.238052 0.000000 3.875464 7.663310 8.104417 0.000000 6.010722 8.734926 9.945405 3.735909 0.000000 3.579153 6.019246 6.927349 2.246196 3.655415 0.000000 5.224669 7.067638 8.536668 4.557011 2.242010 3.560214 0.000000 2.279228 2.663479 3.548262 5.063852 6.405110 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1.106450 3.522386 5.147986 7.699020 8.541032 3.163934 2.468302 2.524309 4.775939 5.749825 8.327265 7.733494 4.697326 9.288658 1.788214 0.000000 5.976369 6.207937 5.307688 8.803507 10.508220 7.613252 9.390621 5.101175 7.314720 2.800639 2.199853 4.292968 6.944595 8.240402 5.853196 8.984499 1.107335 2.819385 5.166270 8.307366 9.525199 2.624003 3.053335 3.097365 4.528582 6.660800 9.017779 8.134801 5.521984 9.921729 1.787050 1.789590 0.000000 4.344891 5.795308 4.597592 7.308059 9.807651 6.804741 8.968998 4.435722 6.914512 2.803870 2.199783 3.475725 6.151742 7.083580 4.760926 7.902835 2.858766 1.107750 4.519389 7.181533 8.827720 2.578019 3.800621 3.096156 3.010611 6.092488 7.906389 6.645421 5.273690 8.647380 3.219960 3.872340 2.681525 0.000000 4.152427 6.608935 5.937106 6.246439 8.727347 5.532088 8.175262 4.599167 6.652150 3.527157 2.192915 4.168535 5.697601 6.569596 4.585375 7.066259 2.744329 1.105830 5.538514 6.093670 7.917340 3.793184 4.354686 2.542769 3.788281 5.352588 7.538821 6.223613 5.377790 7.843167 2.526865 3.771273 3.091473 1.787649 0.000000 2.645635 5.279846 4.684085 5.567432 8.150289 5.229199 7.428788 3.356347 5.590073 2.889234 2.211165 2.871993 4.610114 5.379820 3.251429 6.162839 3.519391 1.104588 4.218158 5.466457 7.180074 3.233251 3.904844 2.489882 2.206227 4.590194 6.252182 4.897196 4.305518 6.867647 3.778301 4.384180 3.863177 1.797264 1.780465 0.000000 4.498590 4.931426 6.869825 5.634616 4.496299 4.463535 2.292924 3.588094 1.027549 5.784723 6.003712 5.018808 2.081473 2.922421 3.369728 3.582281 7.037226 6.833323 5.623607 4.437331 3.183271 6.823528 5.556936 5.124255 5.582897 2.313528 2.857740 3.899311 2.941364 4.468279 7.437215 6.789202 7.948967 7.725543 7.305903 6.394460 0.000000 3.926132 3.678085 5.703349 5.924635 5.568738 5.283873 3.574154 2.931074 1.029141 5.336505 5.894456 4.220334 2.103971 2.800418 2.840255 4.050647 7.120441 6.589024 4.505505 5.001754 4.182562 6.240443 5.237174 5.239901 4.724046 2.970644 2.469722 3.460823 2.395470 4.752394 7.696246 6.984885 7.874012 7.326783 7.263249 6.019373 1.690932 0.000000 5.390470 0.995939 2.384892 9.047634 9.794668 8.552227 7.877255 3.653688 4.865756 4.228926 5.677971 3.304612 5.471650 6.425044 4.703363 7.917211 6.672028 6.382972 1.964114 8.438486 8.404092 4.386936 4.087434 5.836342 3.965034 6.234277 6.314111 6.437599 3.495591 8.579125 7.675141 6.553144 6.837303 6.475930 7.440526 6.106529 5.716335 4.387922 0.000000 4.159599 8.510519 9.050830 0.995800 4.534685 2.418257 5.451646 6.056237 6.038206 7.414777 6.564878 6.844232 4.606992 3.998445 4.787938 3.275134 7.670950 6.028468 8.157695 1.965980 4.403035 8.197223 8.034701 5.842220 6.372050 4.249118 4.968333 3.649671 6.612028 3.405349 7.399325 8.226241 8.470450 6.950096 5.748603 5.294161 6.258569 6.586901 9.438546 0.000000 6.962065 9.378548 11.015338 4.801908 0.995633 3.974806 2.406181 7.410472 5.378703 9.437308 8.989791 8.812786 5.056707 4.538085 6.495932 3.276875 9.894752 9.383517 9.799407 3.814780 1.971398 10.512256 9.437893 7.916708 8.993247 4.609588 4.690606 5.394534 7.171049 3.505598 9.796569 9.832027 10.949207 10.456327 9.355524 8.856284 4.675647 5.930143 10.220915 5.436094 0.000000 0.4577945 0.1509417 0.1322458 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= 241 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 70626 LenC2= 11844 LenP2D= 36983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.31D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1103.41660863185 -1103.60664628675 -0.190037654907 -1103.77076700871 -0.164120721959 -1102.58399715852 1.186769850194 -1103.91651576220 -1.332518603683 -1104.01638809387 -0.099872331666 -1104.02886298648 -0.012474892610 -1104.02927939981 -0.000416413327 -1104.02929118183 -0.000011782024 -1104.02930055887 -0.000009377043 -1104.02935085901 -0.000050300133 -1104.02935123319 -0.000000374187 -1104.02935115098 0.000000082216 -1104.02935144924 -0.000000298262 -1104.02935146409 -0.000000014854 -1104.02935146494 -0.000000000846 -1104.02935146517 -0.000000000227 -1104.02935146520 -0.000000000034 -1104.02935147 18 1.100032649648e+03 -6.309220785032e+03 2.243952107185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.35326542e-01 -6.18018801e-01 -1.46196391e+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 38 39 40 41 8 8 8 8 8 8 8 7 7 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 0.000985867 -0.008018395 0.069124161 0.012635187 0.003474012 -0.029369738 -0.054551371 0.013911978 0.043983897 0.007224171 -0.013416186 0.027903876 0.023910956 -0.020347526 0.002949180 -0.045001827 -0.014991043 -0.049909942 -0.025403953 0.043239495 -0.050115640 0.002319152 -0.003746613 0.011042181 -0.000518905 -0.006074167 0.000756064 -0.000462063 -0.008502611 -0.001379630 0.005955826 0.001290932 -0.006082682 -0.004898483 0.013143475 0.010857453 0.002132861 0.002195099 -0.002168756 -0.000945526 0.010384032 0.010671175 -0.006001391 0.004847936 -0.068707750 0.013011836 0.007151156 0.014259732 0.003020343 -0.001076550 -0.001744413 0.004070872 0.007749472 0.004059530 0.041102363 -0.013663101 -0.017948613 0.038792444 0.011940588 0.031948115 0.016665014 -0.028793898 0.038400510 0.000250228 0.000656327 0.001766129 0.000870486 0.002045504 -0.000828459 -0.009064576 -0.002445469 0.003146951 0.001069162 0.000643167 -0.020662907 -0.003198020 0.005368598 0.007522956 -0.002070976 -0.003622559 -0.004455024 -0.000353893 -0.001988142 -0.008978952 0.002966670 0.002102558 -0.003366978 -0.013176573 -0.001775821 -0.014174863 0.004949302 -0.004136967 0.002305906 -0.000654290 0.000000891 -0.007589228 -0.007322889 -0.001129717 0.003374423 -0.008373435 -0.002175974 0.002088321 0.005000452 -0.006810567 0.001818883 0.000932607 0.000429104 0.001364913 0.011082479 0.003345297 -0.002387580 -0.013101455 0.003656489 -0.001996185 -0.000413125 -0.002192784 0.004065332 0.001225958 0.005199595 -0.003683946 -0.004661487 0.002132385 0.002141601 0.069124161 0.017645689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.06518554822 -1104.06519019278 -0.000004644566 -1104.06519006309 0.000000129694 -1104.06519022458 -0.000000161487 -1104.06519023583 -0.000000011250 -1104.06519023752 -0.000000001691 -1104.06519023759 -0.000000000070 -1104.06519023764 -0.000000000054 -1104.06519024 8 1.099069774494e+03 -6.161949190461e+03 2.171063256827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833336 -18.825822 -18.819783 -18.793479 -18.782655 -18.772604 -18.731610 -14.018398 -13.986784 -10.064799 -10.057136 -10.042940 -9.994840 -9.957739 -9.957228 -9.945059 -9.917610 -9.901096 -9.898490 -9.877474 -9.868991 -1.043218 -1.032678 -1.024456 -0.962134 -0.954078 -0.943926 -0.942681 -0.850183 -0.815972 -0.761113 -0.733453 -0.692137 -0.665226 -0.616115 -0.608846 -0.605154 -0.597066 -0.555434 -0.542098 -0.522081 -0.507407 -0.482418 -0.480354 -0.466707 -0.454700 -0.443689 -0.432146 -0.425903 -0.423282 -0.417971 -0.411209 -0.410084 -0.397031 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57.395821 57.390409 57.379188 57.373451 80.072732 80.072592 105.855580 105.853488 105.852351 105.841758 105.842109 105.841432 105.842434 1.099069774494D+03 PT19065.300S 2017-10-19T23:32:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O N N 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 -0.242810 -0.442801 -0.184958 -0.395229 -0.406537 -0.214259 -0.188295 -0.406524 -0.587419 -0.438051 0.001199 -0.156819 -0.252829 -0.490625 0.276719 -0.272741 -0.743330 -0.774079 0.137921 0.199112 0.152364 0.217825 0.216515 0.269636 0.297847 0.256124 0.247818 0.283348 0.320831 0.300653 0.214653 0.216971 0.209580 0.213173 0.195030 0.280759 0.278246 0.261104 0.387354 0.381676 0.380847 0.00000 -18.77260 -18.73161 -14.01840 -13.98678 -10.06480 -10.05714 -10.04294 -9.99484 -9.95774 -9.95723 -9.94506 -9.91761 -9.90110 -9.89849 -9.87747 -9.86899 -1.04322 -1.03268 -1.02446 -0.96213 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83334 -18.82582 -18.81978 -18.79348 -18.78265 -18.77260 -18.73161 -14.01840 -13.98678 -10.06480 -10.05714 -10.04294 -9.99484 -9.95774 -9.95723 -9.94506 -9.91761 -9.90110 -9.89849 -9.87747 -9.86899 -1.04322 -1.03268 -1.02446 -0.96213 -0.95408 -0.94393 -0.94268 -0.85018 -0.81597 -0.76111 -0.73345 -0.69214 -0.66523 -0.61612 -0.60885 -0.60515 -0.59707 -0.55543 -0.54210 -0.52208 -0.50741 -0.48242 -0.48035 -0.46671 -0.45470 -0.44369 -0.43215 -0.42590 -0.42328 -0.41797 -0.41121 -0.41008 -0.39703 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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|40 H 1S|2S|41 H 1S|2S 1.13250 0.85921 0.96896 0.86341 1.29697 1.05582 1.02898 0.46052 0.39224 0.23266 1.13238 0.85937 0.95568 0.88386 1.19542 1.06094 1.18574 0.42330 0.28924 0.43402 1.13254 0.85914 0.97796 0.85216 1.05427 1.22974 1.09041 0.23405 0.42875 0.36620 1.13237 0.85935 0.95636 0.88680 1.25301 1.14204 1.05010 0.49614 0.35096 0.27113 1.13237 0.85935 0.95541 0.88837 1.05796 1.24268 1.14498 0.28226 0.48462 0.35337 1.13255 0.85913 0.97827 0.85261 1.01760 1.13476 1.22091 0.36108 0.27460 0.39523 1.13252 0.85918 0.97533 0.85386 1.23068 1.03250 1.11763 0.40933 0.36630 0.25387 1.15913 0.83110 0.82263 0.72653 0.94892 1.14979 1.02370 0.06869 0.45170 0.18129 1.15933 0.83109 0.83209 0.78982 1.13397 0.98103 0.95722 0.46998 0.22114 0.24700 1.17434 0.81413 0.72663 0.64353 0.89998 0.83606 0.91087 0.16377 0.05616 0.18904 1.17434 0.81418 0.72510 0.54224 0.89829 0.84334 0.86450 0.11309 0.00111 0.01553 1.17428 0.81406 0.73002 0.60794 0.79134 0.87690 0.95553 -0.03035 0.04506 0.17863 1.17434 0.81403 0.72486 0.62072 0.87610 0.89869 0.82328 0.10191 0.14799 0.06987 1.17429 0.81414 0.72218 0.66688 0.82718 0.88591 0.94685 0.02992 0.18206 0.19166 1.17456 0.81403 0.78982 0.26028 0.88544 0.73719 0.85363 0.07196 0.17125 0.05646 1.17425 0.81402 0.72703 0.63968 0.91579 0.87008 0.87395 0.09150 0.08071 0.08954 1.17427 0.81430 0.72444 0.70419 0.90646 0.88664 0.90599 0.21059 0.17860 0.21708 1.17425 0.81433 0.72310 0.70669 0.91953 0.92421 0.86398 0.22961 0.24382 0.13678 1.17471 0.81379 0.81148 0.25701 0.86074 0.81869 0.73396 0.11666 0.13028 0.14288 1.17468 0.81391 0.81009 0.22552 0.72307 0.90462 0.79331 0.16953 0.10811 0.06773 1.17469 0.81392 0.80988 0.25389 0.78588 0.71601 0.91333 0.07787 0.16406 0.11069 0.50978 0.26210 0.51312 0.28350 0.51576 0.26893 0.50242 0.20604 0.50874 0.21422 0.51090 0.26299 0.50447 0.21494 0.46881 0.16407 0.50390 0.20173 0.51092 0.27183 0.51169 0.27661 0.50999 0.28257 0.50989 0.28758 0.51091 0.27947 0.50976 0.22798 0.49185 0.18187 0.50043 0.23313 0.47197 0.14438 0.47010 0.14241 0.47069 0.14385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O N N 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 -0.291268 -0.419948 -0.225224 -0.398262 -0.401357 -0.226727 -0.231207 -0.363500 -0.622663 -0.414514 0.008276 -0.143408 -0.251786 -0.441093 0.185385 -0.276547 -0.722548 -0.736287 0.139807 0.209421 0.179786 0.228123 0.203373 0.215311 0.291541 0.277036 0.226110 0.280593 0.367123 0.294371 0.217247 0.211695 0.207436 0.202530 0.209614 0.262264 0.326278 0.266438 0.383646 0.387483 0.385453 0.00000 1.13111873e+00 6.87023600e-01 -8.77002535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8750 1.7462 -2.2291 4.0353 -118.9741 -114.3012 -125.7809 2.7011 4.7376 -7.5857 0.7113 5.3842 -6.0955 2.7011 4.7376 -7.5857 131.6638 50.7243 58.1590 -26.2019 7.5030 -53.2616 11.7052 -12.6495 20.1353 5.8063 -7284.1738 -1915.7122 -1034.9797 -213.5503 -106.1149 -415.1329 102.2433 92.3233 160.1888 -1463.5620 -1237.6569 -479.1317 -59.3317 128.1016 -176.8199 0 -1104.0651902 9.461E-9 9.102E-6 0.5288466,4.0029986,-4.5318452,2.0082244,3.5222938,-5.6397696 C01 [X(C12H20N2O7)] 1.1311187 0.6870236 -0.8770025 @ -0.000009134 0.000014409 -0.000019218 -0.000002329 -0.000001756 -0.000002622 0.000008235 0.000006966 -0.000003996 0.000013698 -0.000000203 0.000015914 -0.000013628 -0.000004492 -0.000003951 0.000010384 0.000015520 0.000012833 0.000001348 -0.000007066 -0.000012251 0.000004842 0.000006201 -0.000002661 0.000015694 -0.000013033 0.000019243 -0.000006685 -0.000018230 -0.000001451 0.000000983 0.000006572 0.000003014 0.000007374 0.000014161 0.000006720 -0.000024623 0.000017506 -0.000036103 0.000005275 -0.000006079 0.000010904 0.000008585 -0.000015461 0.000018769 0.000022048 -0.000006992 -0.000004156 -0.000004351 0.000001360 0.000005064 -0.000001112 0.000007575 0.000002350 -0.000005759 -0.000002869 -0.000008926 -0.000013098 -0.000012162 -0.000018693 0.000017281 -0.000007397 0.000011628 -0.000000135 0.000004201 0.000002167 0.000000178 0.000002556 0.000001747 -0.000002060 -0.000001139 0.000003999 -0.000002676 -0.000000007 -0.000003429 0.000003335 -0.000002174 0.000010837 -0.000003476 -0.000005149 -0.000010641 -0.000003594 -0.000002319 -0.000003400 -0.000005608 0.000003334 0.000004390 -0.000001047 0.000000280 -0.000000849 -0.000001315 0.000000057 0.000007252 -0.000000664 -0.000001259 0.000005133 -0.000001779 0.000001170 0.000004759 -0.000001346 0.000003246 0.000005423 -0.000004597 0.000002135 0.000006410 -0.000001367 0.000004254 0.000000189 -0.000010756 0.000006316 -0.000003206 0.000002971 -0.000006524 -0.000017653 0.000003995 0.000000643 -0.000008710 -0.000006013 0.000002504 -0.000000176 0.000000924 -0.000006653 0.000003348 284.13759999999985 AuxInfo=1/0/N:17,18,10,14,11,16,13,12,15,20,21,19,9,8,1,4,6,5,7,2,3/E:(1,2)(10,11)(16,18)(17,19)/CRV:9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1/rA:41O1OO1OOO1O1NNCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s9;s13;s1s8s13;s14;s11;s11;s2s3s12;s4s6s16;s5s7s16;s10;s10;s11;s12;s13;s14;s14;s8;s16;s17;s17;s17;s18;s18;s18;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000191722 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.13759999999985 0 1 AuxInfo=1/0/N:17,18,10,14,11,16,13,12,15,20,21,19,9,8,1,4,6,5,7,2,3/E:(1,2)(10,11)(16,18)(17,19)/CRV:9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1/rA:41O1OO1OOO1O1NNCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s9;s13;s1s8s13;s14;s11;s11;s2s3s12;s4s6s16;s5s7s16;s10;s10;s11;s12;s13;s14;s14;s8;s16;s17;s17;s17;s18;s18;s18;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8831.inp" -scrdir="/scratch/" chk=000191722-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 000191722 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000191 0.000055 0.092508 0.026816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715642e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.7509010172 250 584 250 81 81 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:17,18,10,14,11,16,13,12,15,20,21,19,9,8,1,4,6,5,7,2,3/E:(1,2)(10,11)(16,18)(17,19)/CRV:9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1/rA:41O1OO1OOO1O1NNCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s9;s13;s1s8s13;s14;s11;s11;s2s3s12;s4s6s16;s5s7s16;s10;s10;s11;s12;s13;s14;s14;s8;s16;s17;s17;s17;s18;s18;s18;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496850 0.000000 4.936386 2.320029 0.000000 3.956693 8.141040 8.889275 0.000000 6.193248 8.935084 10.460752 3.846194 0.000000 4.007140 7.576159 8.514063 2.325434 3.304226 0.000000 5.380453 7.066562 8.852816 4.728722 2.316574 3.668719 0.000000 2.341975 2.660658 3.672413 5.794000 6.886578 5.017675 5.340697 0.000000 3.663849 4.035130 5.904520 5.452371 5.040095 4.483092 3.039099 2.648025 0.000000 3.937341 3.487565 3.053913 7.452940 8.947769 6.492828 7.526202 2.521124 4.978108 0.000000 3.845429 4.849734 4.481900 6.775433 8.484246 5.672696 7.374910 3.105106 5.316114 1.550217 0.000000 2.890939 2.449159 2.467130 6.718281 8.252294 6.098539 6.792273 1.458480 4.072168 1.562487 2.610697 0.000000 2.481817 4.549633 5.974710 4.069284 4.491282 3.299012 3.072568 2.442807 1.482491 4.773217 4.791296 3.838449 0.000000 2.878724 5.586431 6.953375 3.214421 3.791626 3.281876 2.943669 3.732517 2.589652 6.087352 6.045370 4.989157 1.562869 0.000000 1.274101 3.746776 4.692938 4.462630 5.854768 3.966605 4.620057 1.372059 2.484994 3.558810 3.682159 2.486654 1.553643 2.555759 0.000000 3.936170 7.049119 8.376177 2.402012 2.399224 2.481114 2.492605 4.977348 3.633988 7.153245 6.829125 6.250532 2.634866 1.557576 3.767299 0.000000 5.364549 5.931962 5.431015 7.976019 9.483672 6.628729 8.385158 4.467849 6.472240 2.526734 1.547674 3.948775 6.084214 7.409636 5.137918 8.066702 0.000000 3.599312 5.582268 4.832557 6.374083 8.749654 5.723945 7.957286 3.779668 6.080497 2.571009 1.547780 3.145124 5.241567 6.195646 3.957367 6.921760 2.549583 0.000000 4.043607 1.403715 1.249462 7.936028 9.272286 7.441209 7.616465 2.490206 4.661155 2.508717 3.917969 1.529027 4.781087 5.836018 3.589909 7.250268 5.031881 4.459691 0.000000 3.744883 7.502122 8.501869 1.391332 2.935692 1.249526 3.490343 5.094197 4.390845 6.876550 6.241629 6.208613 3.112475 2.523265 3.850996 1.530341 7.383445 6.158965 7.436940 0.000000 5.089554 7.552252 9.135200 3.637851 1.394236 2.929923 1.249956 5.588128 3.662239 7.757492 7.447536 6.984361 3.169542 2.579821 4.608197 1.527153 8.528000 7.797980 7.935475 2.502879 0.000000 4.653208 3.838413 2.692785 8.283527 9.995104 7.470306 8.597598 3.442703 5.979523 1.107431 2.186690 2.173960 5.772559 7.009154 4.454487 8.122839 2.804781 2.801131 2.638193 7.819187 8.803421 0.000000 4.644259 3.396926 3.401780 8.014720 9.053618 6.811936 7.443730 2.776358 4.852493 1.109360 2.185517 2.184846 4.946866 6.393653 3.992379 7.442175 2.693929 3.521987 2.774496 7.273067 7.842725 1.785022 0.000000 3.442743 4.917251 5.042053 6.001382 7.442644 4.684354 6.355769 2.735140 4.534881 2.168135 1.109424 2.807625 3.959957 5.253227 3.106092 5.915038 2.166860 2.166731 4.237928 5.326649 6.432867 3.087575 2.531307 0.000000 2.402266 3.195878 2.737552 6.307416 8.333290 6.022459 7.119234 2.069345 4.609704 2.184049 2.821281 1.106995 4.058000 4.946495 2.526268 6.179918 4.270663 2.760973 2.130574 6.022287 7.124132 2.523092 3.091598 3.106989 0.000000 2.916352 5.273760 6.569799 3.848986 4.103348 2.489659 2.878895 2.904606 2.084048 4.855375 4.564800 4.245447 1.108381 2.186946 2.124978 2.620098 5.700264 5.079990 5.384859 2.688599 2.921363 5.914905 4.978877 3.577382 4.494638 0.000000 3.671584 5.580722 7.173942 4.103884 4.044690 4.271022 2.950786 4.197504 2.616839 6.680367 6.840772 5.462464 2.189474 1.105624 3.223865 2.172794 8.212902 7.074953 6.059398 3.468994 2.822921 7.577072 6.901085 6.086827 5.499545 2.986657 0.000000 2.321426 5.620424 6.679662 2.927717 4.549284 3.592070 4.021224 3.791510 3.373423 6.000559 5.944265 4.818057 2.185375 1.105305 2.492621 2.158649 7.394810 5.835097 5.674152 2.710256 3.498929 6.815601 6.484869 5.287162 4.537519 2.835695 1.792758 0.000000 3.209236 2.533820 4.069242 6.269983 6.766987 5.259623 4.960165 1.032676 2.079213 2.996116 3.670402 2.194690 2.456521 3.882465 2.027723 5.090682 4.829285 4.606027 2.831080 5.389186 5.431522 3.955358 2.856262 3.188764 3.021809 2.891276 4.181177 4.203512 0.000000 4.556427 7.761190 9.053619 2.421815 2.565644 3.284621 3.199981 5.836989 4.512158 8.051044 7.753099 7.048736 3.565928 2.183219 4.573060 1.104829 9.039093 7.709071 7.974629 2.134894 2.137566 8.973211 8.402172 6.889557 6.872798 3.696056 2.480543 2.464895 6.001979 0.000000 5.710070 6.887332 6.438647 7.816705 9.392513 6.400704 8.524050 5.143934 6.956754 3.499507 2.198532 4.788595 6.424312 7.665607 5.590544 8.126201 1.105481 2.791487 6.000245 7.266386 8.568460 3.821119 3.718623 2.515180 4.983652 5.883761 8.556116 7.650627 5.530861 9.089164 0.000000 5.858395 5.845380 5.625470 8.451022 9.520138 6.892574 8.246119 4.573956 6.315755 2.768871 2.208745 4.209978 6.162376 7.600470 5.397313 8.261096 1.106450 3.522386 5.147985 7.699021 8.541032 3.163934 2.468302 2.524308 4.775938 5.749826 8.327265 7.733494 4.697326 9.288659 1.788214 0.000000 5.976369 6.207937 5.307688 8.803508 10.508220 7.613253 9.390621 5.101175 7.314720 2.800639 2.199853 4.292968 6.944596 8.240402 5.853195 8.984499 1.107335 2.819385 5.166270 8.307367 9.525199 2.624002 3.053335 3.097365 4.528582 6.660801 9.017779 8.134801 5.521984 9.921730 1.787050 1.789589 0.000000 4.344890 5.795308 4.597592 7.308058 9.807652 6.804740 8.968998 4.435722 6.914513 2.803869 2.199784 3.475724 6.151742 7.083580 4.760925 7.902834 2.858766 1.107750 4.519388 7.181533 8.827720 2.578020 3.800621 3.096156 3.010611 6.092488 7.906389 6.645420 5.273689 8.647381 3.219960 3.872339 2.681525 0.000000 4.152427 6.608934 5.937106 6.246439 8.727348 5.532088 8.175263 4.599168 6.652151 3.527156 2.192916 4.168534 5.697601 6.569597 4.585375 7.066259 2.744329 1.105829 5.538514 6.093671 7.917340 3.793184 4.354686 2.542769 3.788280 5.352589 7.538821 6.223613 5.377790 7.843168 2.526865 3.771272 3.091473 1.787649 0.000000 2.645635 5.279846 4.684085 5.567433 8.150289 5.229199 7.428788 3.356347 5.590073 2.889234 2.211165 2.871993 4.610114 5.379821 3.251429 6.162839 3.519390 1.104587 4.218158 5.466458 7.180075 3.233251 3.904844 2.489882 2.206227 4.590195 6.252182 4.897196 4.305518 6.867648 3.778300 4.384179 3.863176 1.797263 1.780465 0.000000 4.498591 4.931426 6.869826 5.634616 4.496300 4.463535 2.292924 3.588094 1.027549 5.784723 6.003711 5.018808 2.081474 2.922422 3.369728 3.582281 7.037226 6.833323 5.623607 4.437331 3.183272 6.823527 5.556936 5.124255 5.582897 2.313528 2.857740 3.899312 2.941363 4.468280 7.437214 6.789202 7.948967 7.725542 7.305903 6.394460 0.000000 3.926132 3.678085 5.703349 5.924635 5.568738 5.283873 3.574154 2.931073 1.029141 5.336505 5.894455 4.220333 2.103971 2.800418 2.840255 4.050647 7.120441 6.589023 4.505505 5.001754 4.182563 6.240442 5.237174 5.239901 4.724045 2.970643 2.469721 3.460823 2.395469 4.752394 7.696245 6.984884 7.874012 7.326782 7.263249 6.019373 1.690932 0.000000 5.390470 0.995940 2.384892 9.047634 9.794669 8.552227 7.877255 3.653688 4.865757 4.228927 5.677971 3.304612 5.471650 6.425045 4.703364 7.917211 6.672028 6.382972 1.964115 8.438486 8.404092 4.386937 4.087435 5.836342 3.965034 6.234277 6.314111 6.437599 3.495592 8.579125 7.675141 6.553145 6.837303 6.475930 7.440526 6.106529 5.716335 4.387922 0.000000 4.159598 8.510518 9.050830 0.995801 4.534686 2.418257 5.451647 6.056238 6.038206 7.414776 6.564877 6.844231 4.606991 3.998445 4.787938 3.275134 7.670950 6.028467 8.157695 1.965980 4.403034 8.197222 8.034701 5.842220 6.372050 4.249117 4.968333 3.649670 6.612028 3.405350 7.399324 8.226240 8.470450 6.950096 5.748603 5.294160 6.258569 6.586901 9.438546 0.000000 6.962066 9.378548 11.015339 4.801908 0.995633 3.974806 2.406181 7.410472 5.378703 9.437308 8.989790 8.812786 5.056707 4.538086 6.495932 3.276876 9.894753 9.383517 9.799407 3.814780 1.971398 10.512256 9.437894 7.916708 8.993247 4.609588 4.690606 5.394535 7.171048 3.505598 9.796569 9.832028 10.949208 10.456327 9.355524 8.856284 4.675647 5.930143 10.220916 5.436094 0.000000 C12H20N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:17,18,10,14,11,16,13,12,15,20,21,19,9,8,1,4,6,5,7,2,3/E:(1,2)(10,11)(16,18)(17,19)/CRV:9.3,10.3,11.3,12.3,15.1,17.1,19.1,21.1/rA:41O1OO1OOO1O1NNCCCCCC3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8s10;s9;s13;s1s8s13;s14;s11;s11;s2s3s12;s4s6s16;s5s7s16;s10;s10;s11;s12;s13;s14;s14;s8;s16;s17;s17;s17;s18;s18;s18;s9;s9;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4577945 0.1509417 0.1322458 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= 70626 LenC2= 11844 LenP2D= 36983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.31D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1103.45163742297 -1103.62098838967 -0.169350966697 -1103.71890237704 -0.097913987372 -1102.74654732019 0.972355056850 -1103.99666546629 -1.250118146101 -1104.05888034976 -0.062214883469 -1104.06456327220 -0.005682922442 -1104.06516380264 -0.000600530436 -1104.06520197296 -0.000038170320 -1104.06520803465 -0.000006061694 -1104.06521928564 -0.000011250991 -1104.06521935898 -0.000000073342 -1104.06521951560 -0.000000156618 -1104.06521972252 -0.000000206921 -1104.06521974636 -0.000000023840 -1104.06521974695 -0.000000000584 -1104.06521974709 -0.000000000143 -1104.06521974709 -0.000000000001 -1104.06521975 18 1.099069588081e+03 -6.161948806564e+03 2.171063097719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129597. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.95D+02 4.93D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.32D+02 3.43D+00. 123 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.77D-01 5.35D-02. 123 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.43D-04 1.21D-03. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.43D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.96D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.95D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.197 4.056 164.469 -0.312 -8.629 142.850 285.611 14.695 266.467 -8.924 -34.166 283.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3664.400S 2017-10-19T23:48:08.000+02:00 -18.83334 -18.82582 -18.81977 -18.79349 -18.78265 -18.77261 -18.73161 -14.01840 -13.98679 -10.06481 -10.05713 -10.04294 -9.99483 -9.95774 -9.95723 -9.94506 -9.91762 -9.90110 -9.89849 -9.87747 -9.86900 -1.04322 -1.03268 -1.02445 -0.96214 -0.95407 -0.94392 -0.94268 -0.85018 -0.81597 -0.76112 -0.73345 -0.69214 -0.66523 -0.61612 -0.60885 -0.60516 -0.59707 -0.55543 -0.54210 -0.52208 -0.50741 -0.48242 -0.48035 -0.46671 -0.45470 -0.44369 -0.43215 -0.42590 -0.42328 -0.41797 -0.41121 -0.41008 -0.39703 -0.39363 -0.38316 -0.37295 -0.36834 -0.36714 -0.35485 -0.35029 -0.34869 -0.34289 -0.33868 -0.33450 -0.32838 -0.32055 -0.31499 -0.30897 -0.30044 -0.28936 -0.28565 -0.28148 -0.27706 -0.27312 -0.26214 -0.24845 -0.24669 -0.21482 -0.21134 -0.19239 -0.08113 -0.06587 -0.05747 -0.02262 0.01841 0.02817 0.03097 0.06759 0.08887 0.09087 0.09684 0.10336 0.11100 0.11381 0.11830 0.12133 0.12508 0.12963 0.13150 0.13717 0.14294 0.15070 0.15620 0.16030 0.16263 0.16919 0.17507 0.17894 0.18506 0.18915 0.19388 0.20404 0.20595 0.21290 0.21650 0.22341 0.22741 0.23610 0.25167 0.25615 0.26407 0.26743 0.27504 0.28093 0.29037 0.29845 0.30412 0.31490 0.31638 0.32651 0.33443 0.33867 0.34290 0.35116 0.35813 0.36244 0.36615 0.37334 0.37710 0.39092 0.41286 0.41651 0.42374 0.43057 0.43613 0.43874 0.44967 0.45619 0.46678 0.47013 0.48193 0.48308 0.48658 0.50408 0.50797 0.51293 0.52016 0.54317 0.55478 0.56962 0.58221 0.59166 0.59305 0.60564 0.61570 0.62663 0.64654 0.66883 0.67888 0.68809 0.69926 0.71327 0.72876 0.74628 0.75311 0.75873 0.76670 0.78844 0.79967 0.81830 0.82414 0.83004 0.83680 0.84650 0.85465 0.86003 0.87759 0.89846 0.90820 0.91265 0.93960 0.95320 0.95627 0.96451 0.97431 0.98672 0.99735 1.01526 1.03138 1.04530 1.06631 1.07000 1.07328 1.08684 1.10767 1.12832 1.13886 1.15387 1.16247 1.19749 1.20206 1.22014 1.23259 1.28019 1.28921 1.32261 1.35076 1.37789 1.42609 1.49441 1.54792 1.56087 1.59470 1.60956 1.69168 1.69840 1.73891 1.77641 22.32873 22.39740 22.44641 22.45770 22.53477 22.58218 22.61111 22.64360 22.64774 22.65571 22.66220 22.68259 31.48466 31.53558 41.42951 41.44527 41.44976 41.51129 41.53166 41.53515 41.58570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O N N 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 -0.291320 -0.419925 -0.225217 -0.398288 -0.401337 -0.226799 -0.231204 -0.363583 -0.622599 -0.414593 0.008344 -0.143423 -0.251885 -0.441335 0.185630 -0.276599 -0.722622 -0.736320 0.139790 0.209616 0.179797 0.228134 0.203381 0.215297 0.291562 0.277058 0.226173 0.280625 0.367113 0.294405 0.217262 0.211712 0.207449 0.202549 0.209627 0.262252 0.326290 0.266443 0.383637 0.387465 0.385436 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 O O O O O O O N N C C C C C C C C C C C C -0.291320 -0.036288 -0.225217 -0.010823 -0.015901 -0.226799 -0.231204 0.003530 -0.029866 0.016923 0.223641 0.148139 0.025174 0.065464 0.185630 0.017806 -0.086200 -0.061892 0.139790 0.209616 0.179797 0.00000 1.21439844e+00 -8.37581953e-01 5.86920461e-01 1.88196559e+02 4.05639579e+00 1.64468560e+02 -3.12372504e-01 -8.62891274e+00 1.42849837e+02 -7.2118 -3.1409 -0.0004 0.0004 0.0006 6.9423 13.3990 17.9616 24.5996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2907 17.4662 24.3370 39.4726 43.1457 51.1465 61.3704 67.7888 68.5716 82.5614 108.5484 124.8323 147.7510 163.0171 183.0413 218.0321 229.0901 236.6315 254.7146 266.0732 286.5996 305.1006 348.4944 366.2153 372.7304 398.0631 405.7607 420.0803 446.2718 454.8753 484.0118 506.9908 544.8603 569.1649 577.5293 588.2540 610.6358 613.2467 640.4237 689.9358 691.7090 703.9847 756.7399 788.2632 805.8603 818.2739 835.3998 838.0629 851.0528 879.0516 912.7518 924.7174 948.7590 954.9815 963.8600 992.5472 1012.7999 1043.0924 1060.3947 1075.3680 1093.7025 1114.6011 1119.3423 1131.8684 1147.0830 1170.0142 1178.7496 1202.1992 1209.6533 1227.4360 1232.3220 1261.8269 1264.1890 1279.7075 1295.1842 1303.2535 1309.1455 1319.7858 1337.4249 1339.0532 1352.8674 1359.6670 1377.8901 1380.2965 1398.9945 1453.0161 1454.0944 1469.2022 1473.7125 1482.4121 1485.4189 1498.8558 1607.6269 1649.1586 1656.8655 1658.1668 1666.7912 2966.1005 2968.3878 2973.7586 2977.7297 2995.7465 3004.4549 3019.3553 3043.5774 3045.0015 3059.2117 3065.4413 3068.8519 3071.6967 3073.3807 3383.7597 3419.8904 3511.5997 3516.1428 3517.3873 3540.2696 5.8780 6.2898 7.4287 6.4625 8.3161 3.0718 6.0263 7.6283 7.2553 4.8291 5.7898 3.6437 5.8795 5.0987 4.4336 1.1612 2.9234 1.6541 2.3524 4.0004 3.5776 3.6963 2.6319 3.3353 2.1838 2.1231 2.3296 2.1949 3.0027 3.5906 3.8543 3.4189 4.1989 3.0869 2.4509 2.9805 1.5605 1.4142 2.1321 3.8327 2.8455 4.5619 4.4115 1.7471 2.9370 2.4709 1.8678 2.1517 1.6906 3.1909 3.7015 1.1754 2.5006 1.5098 2.0319 2.1551 3.0847 3.0929 2.5607 2.2280 2.4939 2.3397 2.1877 2.2509 1.5556 2.1696 1.7848 1.5239 1.5440 1.3048 1.3670 1.3025 1.3439 1.4712 1.5503 1.3928 1.8453 1.5484 1.4375 1.4756 1.9686 1.4082 1.3762 1.2064 1.2034 1.1118 1.1099 1.0750 1.0516 1.1031 1.9165 1.0462 8.8338 3.5159 1.6452 9.1519 3.9717 1.0359 1.0398 1.0599 1.0800 1.0741 1.0691 1.0823 1.0828 1.1002 1.0994 1.0991 1.1034 1.0996 1.0993 1.0770 1.0463 1.0639 1.0642 1.0641 1.0954 0.0006 0.0011 0.0026 0.0059 0.0091 0.0047 0.0134 0.0207 0.0201 0.0194 0.0402 0.0335 0.0756 0.0798 0.0875 0.0325 0.0904 0.0546 0.0899 0.1669 0.1731 0.2027 0.1883 0.2635 0.1788 0.1982 0.2260 0.2282 0.3523 0.4377 0.5320 0.5178 0.7344 0.5892 0.4816 0.6077 0.3428 0.3134 0.5152 1.0749 0.8021 1.3320 1.4884 0.6396 1.1238 0.9748 0.7680 0.8904 0.7215 1.4527 1.8169 0.5922 1.3262 0.8112 1.1122 1.2509 1.8643 1.9827 1.6964 1.5180 1.7577 1.7126 1.6150 1.6990 1.2059 1.7499 1.4611 1.2977 1.3312 1.1582 1.2231 1.2219 1.2655 1.4195 1.5323 1.3937 1.8633 1.5891 1.5150 1.5589 2.1229 1.5338 1.5394 1.3543 1.3877 1.3830 1.3827 1.3672 1.3457 1.4283 2.4915 1.3848 13.4514 5.6340 2.6610 14.8258 6.5011 5.3695 5.3981 5.5223 5.6421 5.6796 5.6857 5.8135 5.9096 6.0103 6.0623 6.0851 6.1225 6.1129 6.1179 7.2653 7.2100 7.7300 7.7520 7.7565 8.0887 0.4271 0.1242 1.9977 3.9025 0.7043 1.2978 2.3494 5.6810 0.3795 0.0444 0.9119 2.5358 0.3587 2.7937 4.5380 0.3273 0.9265 0.8863 0.6590 3.3032 1.9683 24.2196 4.9622 8.1665 4.3926 4.5373 23.7089 1.6445 40.1796 5.6294 0.3705 15.9544 22.2328 42.5486 107.7285 44.1039 79.9561 120.4713 94.1097 41.7749 63.0888 25.6562 23.5361 174.3109 6.5693 17.1852 49.4162 89.3382 40.5210 50.9732 39.7264 6.5908 36.8819 2.5644 6.1758 1.0660 32.7091 193.9441 297.9894 184.5687 64.7493 11.4759 34.4603 1.2256 9.4237 32.6169 12.0587 8.9966 6.6569 8.8095 3.9372 12.3460 3.1702 7.7420 26.7723 13.9597 27.8696 12.0448 1.4732 0.8500 61.0197 19.9188 27.3744 17.7880 22.6259 35.9387 35.6137 33.0658 9.9341 24.0905 285.2813 20.6894 167.4190 157.4244 74.7337 239.3269 229.3074 28.3158 31.1214 29.9877 25.4570 2.9244 21.6679 9.8392 6.8517 12.8910 14.4198 59.0396 5.3366 38.8159 48.5273 143.3764 3.0982 25.9143 40.5642 33.9026 15.8232 8 8 8 8 8 8 8 7 7 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 0.01 0.00 -0.19 0.04 0.30 0.01 -0.01 -0.10 -0.09 0.11 0.08 -0.04 0.09 0.05 -0.13 -0.01 0.08 0.01 -0.03 -0.05 0.01 -0.08 -0.06 0.02 -0.12 -0.11 0.07 0.01 -0.03 0.13 -0.02 -0.06 0.01 -0.04 -0.04 0.01 -0.07 -0.05 0.03 0.01 -0.04 0.01 -0.04 -0.03 -0.01 0.06 0.00 0.21 0.02 -0.03 0.11 -0.02 -0.06 -0.05 0.00 0.03 -0.08 0.05 0.06 -0.01 0.03 -0.01 0.07 0.05 -0.01 0.07 0.02 -0.02 0.14 -0.06 -0.10 0.00 -0.06 -0.05 -0.01 -0.10 0.00 0.08 0.02 -0.07 0.03 0.02 -0.04 0.00 -0.12 -0.09 0.01 0.12 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