Gaussian 09 GINC-KIMIK2071 CBGUSER 000281685 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1760.inp" -scrdir="/scratch/" chk=000281685.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 000281685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 21 21 21 22 22 22 20 22 20 4 5 6 7 13 11 12 8 15 10 14 9 17 11 19 12 20 23 24 18 25 16 26 27 28 29 18 21 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3871 1.4515 1.2102 1.4613 1.4146 1.4355 1.4216 1.4214 1.4181 1.4419 1.3961 1.4974 1.4538 1.4177 1.4299 1.4979 1.3806 1.4956 1.3641 1.4829 1.0892 1.0959 1.3791 1.0936 1.3847 1.0954 1.1017 1.1019 1.1013 1.4184 1.4934 1.0994 1.1014 1.0988 1.0879 1.098 1.0994 1.0995 1.0993 1.099 1.0991 1.0946 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 4 4 5 3 3 7 3 3 11 3 3 8 4 4 10 6 6 9 8 8 11 7 7 12 5 5 9 5 5 10 4 4 18 7 7 16 6 6 6 27 27 28 14 14 18 8 8 8 30 30 31 13 13 16 9 9 9 34 34 35 1 1 2 16 16 16 37 37 38 1 1 1 40 40 41 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 5 6 6 7 13 13 11 12 12 8 15 15 10 14 14 9 17 17 11 19 19 12 20 20 9 23 23 10 24 24 18 25 25 16 26 26 27 28 29 28 29 29 18 21 21 30 31 32 31 32 32 16 33 33 34 35 36 35 36 36 2 10 10 37 38 39 38 39 39 40 41 42 41 42 42 116.3438 117.4146 125.084 117.4936 120.1508 122.619 117.1493 120.7355 120.2708 118.9599 120.3668 120.1135 119.4082 118.8404 119.9068 121.1777 120.3559 121.8897 117.7529 119.3126 120.7869 119.8807 120.2226 120.386 119.3686 120.6419 118.835 120.5227 121.2553 118.0321 120.689 122.0191 119.2858 118.6585 121.1685 119.1216 119.7097 112.5806 111.6313 111.0085 106.926 106.5326 107.8752 119.0119 121.4247 119.5513 110.6758 112.9305 111.6142 107.028 107.6572 106.6495 120.1545 120.4461 119.398 112.5484 111.3015 111.3349 106.9099 106.9976 107.4626 120.0905 109.3549 130.5531 111.2404 112.587 111.3472 107.0471 107.4041 106.929 102.5969 109.9161 109.2613 112.0014 112.1504 110.6065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 7 7 3 3 12 12 3 3 11 11 3 3 15 15 3 3 3 8 8 8 4 4 14 14 4 4 10 10 6 6 17 17 6 6 6 9 9 9 8 8 19 19 8 8 8 11 11 11 7 7 20 20 7 7 12 12 4 4 25 25 7 7 26 26 14 14 21 21 14 14 14 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 20 20 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 11 11 11 11 12 12 12 12 8 8 8 8 15 15 15 15 15 15 10 10 10 10 14 14 14 14 9 9 9 9 17 17 17 17 17 17 11 11 11 11 19 19 19 19 19 19 12 12 12 12 20 20 20 20 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 21 2 10 40 41 42 7 13 7 13 11 12 11 12 8 15 8 15 10 14 10 14 18 25 18 25 9 23 9 23 10 24 10 24 9 17 9 17 27 28 29 27 28 29 12 20 12 20 16 26 16 26 11 19 11 19 30 31 32 30 31 32 5 23 5 23 34 35 36 34 35 36 5 24 5 24 1 2 1 2 16 33 16 33 18 21 18 21 13 33 13 33 37 38 39 37 38 39 -1.0149 178.5872 173.9164 54.6249 -66.918 15.9056 -160.7284 -163.0445 20.3215 170.0703 -12.066 -10.8982 166.9655 -169.789 14.0733 11.2617 -164.8761 -8.7627 174.3517 168.0514 -8.8343 -176.3224 5.9072 6.9485 -170.8219 3.1773 -176.6167 -174.7141 5.492 1.0663 -177.1754 178.9677 0.726 -3.969 176.4845 172.1959 -7.3507 162.1334 -77.5943 42.8036 -14.0413 106.2309 -133.3711 -2.5644 179.1834 174.2802 -3.972 4.7111 -175.1569 -172.1002 8.0318 -4.0459 177.5741 175.5191 -2.861 -110.2943 9.6729 129.8215 70.1478 -169.885 -49.7364 4.4645 -175.745 -177.1405 2.65 -176.4937 -56.4983 63.3747 5.1354 125.1309 -114.9962 6.5201 -175.2847 -175.21 2.9853 155.1683 -25.2848 -23.0988 156.4482 -0.6962 179.7366 177.0877 -2.4795 1.7322 -179.5405 -178.4006 0.3267 -3.7631 175.8086 177.4853 -2.943 -115.4881 4.667 124.7459 63.2324 -176.6124 -56.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13005 LenP2D= 41176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.59D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00222 0.00419 0.00789 0.00886 0.00995 0.01409 0.01504 0.01522 0.01564 0.01576 0.01662 0.01691 0.01748 0.01764 0.01836 0.01858 0.01959 0.01989 0.02010 0.02016 0.02072 0.02105 0.02122 0.02134 0.02147 0.02181 0.02995 0.05705 0.07029 0.07085 0.07133 0.07189 0.07212 0.07238 0.07263 0.07344 0.10124 0.10629 0.14871 0.15172 0.15827 0.15952 0.15980 0.15994 0.15997 0.15999 0.16000 0.16000 0.16003 0.16012 0.16018 0.16028 0.16030 0.16097 0.16107 0.16222 0.16370 0.16654 0.22352 0.22717 0.22976 0.23517 0.24009 0.24233 0.24523 0.24783 0.24838 0.24849 0.24964 0.25292 0.25934 0.27333 0.30104 0.32317 0.32531 0.32798 0.33018 0.33260 0.33319 0.33551 0.33562 0.33672 0.33691 0.33756 0.33771 0.33786 0.33793 0.33886 0.33898 0.34091 0.34144 0.34225 0.34283 0.34310 0.34364 0.34576 0.34873 0.35033 0.35250 0.36615 0.37208 0.38109 0.38802 0.39336 0.39679 0.40001 0.41689 0.41834 0.42580 0.44200 0.46723 0.46968 0.48136 0.49336 0.49687 0.55393 0.58336 0.71990 0.88073 RFO step: Lambda=-6.54113409D-08. 1 2 0.00060477 0.00000041 0.00000034 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.66288 2.79350 2.37965 2.78246 2.72555 2.73184 2.74314 2.70610 2.69190 2.70993 2.69087 2.88284 2.76987 2.70506 2.71845 2.87704 2.64265 2.87125 2.62838 2.82025 2.07283 2.06652 2.64287 2.05954 2.65285 2.06390 2.08528 2.09500 2.08053 2.69228 2.86794 2.08115 2.08552 2.09612 2.07315 2.08455 2.09216 2.09068 2.09124 2.08415 2.09179 2.07766 2.08484 2.08494 2.00808 2.04012 2.19561 2.04739 2.10634 2.13519 2.03927 2.10407 2.10054 2.07765 2.09631 2.13848 2.04479 2.07533 2.08098 2.12488 2.11321 2.09073 2.07881 2.06438 2.12707 2.09083 2.07734 2.13992 2.06551 2.12482 2.06628 2.09209 2.14121 2.06568 2.07547 2.13562 2.08455 2.06136 2.13651 2.05932 2.08726 1.91980 1.97688 1.94597 1.86083 1.87410 1.88147 2.05924 2.11761 2.10597 1.94735 1.95179 1.94721 1.87802 1.86792 1.86700 2.10857 2.08677 2.08776 1.93065 1.95073 1.95670 1.87550 1.87936 1.86701 2.10131 1.95112 2.23071 1.94357 1.94424 1.93996 1.88438 1.86722 1.88120 1.82771 1.92753 1.92861 1.93916 1.93993 1.90050 -0.00863 3.12344 -3.14090 1.05339 -1.05053 0.23524 -2.82974 -2.89321 0.32499 2.99910 -0.18919 -0.15449 2.94041 -2.96536 0.26995 0.18941 -2.85846 -0.10890 3.09938 2.96015 -0.11476 -3.12849 0.07604 0.08694 -2.99171 0.01674 -3.12585 -3.07876 0.06183 0.01457 -3.08282 3.11017 0.01278 -0.09036 3.08293 2.96243 -0.14746 2.47790 -1.72499 0.40084 -0.57258 1.50771 -2.64964 -0.07025 3.10270 3.00290 -0.10733 0.05847 -3.09874 -3.01447 0.11150 -0.05064 3.13705 3.05947 -0.03603 -2.79494 -0.69046 1.39982 0.37773 2.48221 -1.71070 0.08760 -3.05298 -3.09910 0.04351 3.08155 -1.11255 0.98359 -0.01327 2.07582 -2.11123 0.11959 -3.06643 -3.05201 0.04515 2.99574 -0.15625 -0.11469 3.01650 0.00214 -3.12464 3.08159 -0.04519 0.03194 -3.13849 -3.09380 0.01897 -0.06293 3.06384 3.10729 -0.04912 -2.14250 -0.03772 2.06055 0.96949 3.07427 -1.11065 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00009 0.00005 0.00004 -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 0.00000 0.00000 0.00000 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-0.00004 -0.00029 0.00005 0.00020 0.00012 0.00027 -0.00004 0.00003 0.00011 0.00018 0.00044 0.00035 0.00034 0.00030 0.00021 0.00020 -0.00004 0.00002 -0.00011 -0.00005 0.00029 0.00031 0.00032 0.00036 0.00038 0.00039 0.00011 0.00001 0.00034 0.00025 -0.00150 -0.00145 -0.00174 -0.00169 0.00007 0.00004 0.00003 0.00000 -0.00009 -0.00003 -0.00024 -0.00018 0.00003 0.00006 -0.00004 0.00000 -0.00067 -0.00064 -0.00067 -0.00061 -0.00058 -0.00060 0.00007 -0.00005 -0.00004 -0.00007 -0.00001 -0.00007 0.00000 0.00001 0.00000 -0.00005 -0.00010 -0.00008 -0.00001 0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00005 -0.00003 0.00000 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00005 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00007 0.00000 0.00004 -0.00005 -0.00005 0.00007 -0.00001 -0.00002 0.00006 -0.00004 0.00005 0.00007 -0.00013 0.00007 -0.00001 -0.00005 0.00002 -0.00009 0.00007 -0.00006 0.00013 -0.00008 -0.00005 0.00007 -0.00001 0.00004 -0.00008 0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00006 -0.00024 0.00011 0.00002 -0.00007 0.00012 0.00000 0.00003 -0.00002 0.00003 -0.00010 -0.00006 -0.00002 0.00014 0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00001 0.00004 0.00002 0.00009 -0.00029 0.00017 0.00011 -0.00003 -0.00002 -0.00004 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00008 0.00007 0.00008 0.00002 -0.00009 0.00034 0.00022 0.00014 0.00010 -0.00015 -0.00018 -0.00023 -0.00016 0.00009 0.00016 -0.00008 -0.00004 0.00003 0.00008 -0.00002 0.00002 -0.00014 -0.00009 0.00017 0.00008 0.00020 0.00011 -0.00020 -0.00005 -0.00023 -0.00008 -0.00004 -0.00007 -0.00010 -0.00013 -0.00036 -0.00046 -0.00039 -0.00030 -0.00040 -0.00033 0.00001 -0.00029 -0.00004 -0.00034 0.00004 0.00017 0.00008 0.00021 0.00005 0.00008 0.00008 0.00010 -0.00118 -0.00126 -0.00135 -0.00121 -0.00129 -0.00137 -0.00012 -0.00002 -0.00014 -0.00004 -0.00026 -0.00030 -0.00023 -0.00023 -0.00027 -0.00021 0.00013 -0.00001 0.00042 0.00027 -0.00099 -0.00096 -0.00129 -0.00126 0.00008 0.00004 0.00004 0.00000 -0.00009 -0.00002 -0.00023 -0.00015 0.00003 0.00008 -0.00004 0.00000 -0.00090 -0.00086 -0.00089 -0.00083 -0.00079 -0.00082 2.66295 2.79344 2.37961 2.78239 2.72554 2.73178 2.74314 2.70611 2.69190 2.70988 2.69077 2.88276 2.76986 2.70507 2.71843 2.87710 2.64263 2.87125 2.62843 2.82022 2.07284 2.06650 2.64281 2.05953 2.65280 2.06389 2.08529 2.09501 2.08051 2.69225 2.86793 2.08110 2.08554 2.09609 2.07314 2.08453 2.09215 2.09064 2.09121 2.08413 2.09178 2.07765 2.08483 2.08493 2.00801 2.04013 2.19564 2.04734 2.10629 2.13526 2.03925 2.10405 2.10060 2.07761 2.09637 2.13854 2.04467 2.07539 2.08097 2.12482 2.11323 2.09065 2.07888 2.06432 2.12720 2.09075 2.07729 2.14000 2.06550 2.12485 2.06620 2.09213 2.14118 2.06573 2.07544 2.13564 2.08457 2.06132 2.13652 2.05933 2.08723 1.91985 1.97665 1.94609 1.86085 1.87403 1.88158 2.05924 2.11764 2.10595 1.94738 1.95169 1.94715 1.87800 1.86806 1.86701 2.10858 2.08676 2.08775 1.93058 1.95067 1.95670 1.87553 1.87938 1.86710 2.10103 1.95129 2.23082 1.94354 1.94422 1.93992 1.88444 1.86725 1.88121 1.82771 1.92753 1.92860 1.93916 1.93993 1.90050 -0.00870 3.12340 -3.14082 1.05346 -1.05045 0.23527 -2.82983 -2.89288 0.32521 2.99923 -0.18909 -0.15464 2.94023 -2.96559 0.26979 0.18950 -2.85830 -0.10898 3.09934 2.96018 -0.11468 -3.12851 0.07606 0.08681 -2.99180 0.01692 -3.12577 -3.07856 0.06194 0.01438 -3.08288 3.10995 0.01269 -0.09040 3.08286 2.96233 -0.14759 2.47753 -1.72545 0.40045 -0.57289 1.50732 -2.64997 -0.07025 3.10241 3.00287 -0.10767 0.05851 -3.09857 -3.01439 0.11171 -0.05059 3.13713 3.05954 -0.03593 -2.79612 -0.69172 1.39847 0.37652 2.48092 -1.71207 0.08749 -3.05300 -3.09924 0.04346 3.08129 -1.11285 0.98335 -0.01350 2.07555 -2.11143 0.11972 -3.06645 -3.05160 0.04542 2.99475 -0.15721 -0.11598 3.01524 0.00222 -3.12460 3.08163 -0.04519 0.03184 -3.13851 -3.09402 0.01881 -0.06290 3.06392 3.10725 -0.04912 -2.14340 -0.03858 2.05966 0.96867 3.07348 -1.11146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.003642 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058183e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 21 21 21 22 22 22 20 22 20 4 5 6 7 13 11 12 8 15 10 14 9 17 11 19 12 20 23 24 18 25 16 26 27 28 29 18 21 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4091 1.4783 1.2593 1.4724 1.4423 1.4456 1.4516 1.432 1.4245 1.434 1.4239 1.5255 1.4657 1.4315 1.4385 1.5225 1.3984 1.5194 1.3909 1.4924 1.0969 1.0936 1.3985 1.0899 1.4038 1.0922 1.1035 1.1086 1.101 1.4247 1.5177 1.1013 1.1036 1.1092 1.0971 1.1031 1.1071 1.1063 1.1066 1.1029 1.1069 1.0994 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 4 4 5 3 3 7 3 3 11 3 3 8 4 4 10 6 6 9 8 8 11 7 7 12 5 5 9 5 5 10 4 4 18 7 7 16 6 6 6 27 27 28 14 14 18 8 8 8 30 30 31 13 13 16 9 9 9 34 34 35 1 1 2 16 16 16 37 37 38 1 1 1 40 40 41 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 5 6 6 7 13 13 11 12 12 8 15 15 10 14 14 9 17 17 11 19 19 12 20 20 9 23 23 10 24 24 18 25 25 16 26 26 27 28 29 28 29 29 18 21 21 30 31 32 31 32 32 16 33 33 34 35 36 35 36 36 2 10 10 37 38 39 38 39 39 40 41 42 41 42 42 115.0546 116.8904 125.7989 117.3066 120.6843 122.3373 116.8415 120.5545 120.3521 119.0404 120.11 122.5256 117.1581 118.9075 119.2315 121.7466 121.0781 119.7903 119.1071 118.2802 121.8719 119.7955 119.0228 122.6085 118.3451 121.743 118.3892 119.8678 122.6823 118.3548 118.9155 122.3621 119.4358 118.1075 122.4129 117.9902 119.5909 109.9963 113.267 111.496 106.6176 107.3781 107.8 117.9858 121.3301 120.6632 111.5749 111.8291 111.567 107.6027 107.0238 106.971 120.812 119.5629 119.6197 110.618 111.7684 112.1108 107.4582 107.6794 106.972 120.3965 111.7909 127.81 111.3583 111.3968 111.1517 107.9669 106.984 107.7848 104.7198 110.4395 110.5014 111.1054 111.1498 108.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 20 20 20 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 7 7 3 3 12 12 3 3 11 11 3 3 15 15 3 3 3 8 8 8 4 4 14 14 4 4 10 10 6 6 17 17 6 6 6 9 9 9 8 8 19 19 8 8 8 11 11 11 7 7 20 20 7 7 12 12 4 4 25 25 7 7 26 26 14 14 21 21 14 14 14 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 11 11 11 11 12 12 12 12 8 8 8 8 15 15 15 15 15 15 10 10 10 10 14 14 14 14 9 9 9 9 17 17 17 17 17 17 11 11 11 11 19 19 19 19 19 19 12 12 12 12 20 20 20 20 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 2 10 40 41 42 7 13 7 13 11 12 11 12 8 15 8 15 10 14 10 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-122.7561 -2.1614 118.0607 55.5479 176.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252144 0.000000 4.990295 5.201634 0.000000 4.785385 4.458482 1.461332 0.000000 4.095781 4.853060 1.414622 2.457694 0.000000 6.362478 6.583809 1.435493 2.570522 2.436538 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AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316695 0.000000 5.063672 5.290764 0.000000 4.907272 4.506083 1.472415 0.000000 4.109780 4.931324 1.442300 2.483794 0.000000 6.420752 6.703055 1.445628 2.597695 2.466393 0.000000 3.782008 3.068564 2.540983 1.451607 2.881154 3.889348 0.000000 6.923916 7.609432 2.486525 3.868856 2.832052 1.423948 5.024074 0.000000 6.271331 7.372119 2.893980 4.356398 2.465944 2.492355 5.205872 1.438541 0.000000 2.402982 2.473308 2.914882 2.512494 2.478919 4.343768 1.465750 5.164335 4.940586 0.000000 4.887461 6.125050 2.489638 3.800127 1.424494 2.836851 4.304552 2.435413 1.398432 3.756408 0.000000 2.681132 3.668663 2.495387 2.844110 1.434032 3.782327 2.461935 4.261488 3.757792 1.390878 2.463505 0.000000 6.176347 5.421831 2.544473 1.432008 3.799677 3.108219 2.456621 4.489909 5.291319 3.792337 4.996337 4.257469 0.000000 4.401002 2.899231 3.840097 2.487104 4.310163 5.071853 1.431458 6.314818 6.605668 2.530897 5.732696 3.777191 2.801126 0.000000 7.584902 7.495690 2.605498 3.146234 3.877230 1.525531 4.544605 2.517525 3.853234 5.342317 4.344446 5.060373 3.013812 5.439235 0.000000 5.795906 4.211770 4.367183 2.894848 5.181364 5.343196 2.484769 6.700663 7.244909 3.823826 6.580011 4.936375 2.454970 1.403828 5.351105 0.000000 8.437629 9.085786 3.879554 5.138634 4.353921 2.549447 6.405584 1.522465 2.553048 6.658197 3.824465 5.781382 5.479013 7.619078 2.883657 7.835508 0.000000 6.546513 5.316294 3.833078 2.480034 4.949146 4.497913 2.840361 5.887014 6.651307 4.298858 6.242677 5.106222 1.398545 2.424358 4.261172 1.424691 6.851704 0.000000 7.281434 8.645598 4.412296 5.870808 3.850255 3.892978 6.675261 2.585769 1.519402 6.273285 2.525039 4.985828 6.779089 8.086810 5.095656 8.754088 2.982052 8.147434 0.000000 1.409136 1.259256 4.402560 3.901146 3.820834 5.822092 2.594879 6.588416 6.224042 1.492414 4.932865 2.476471 5.047655 3.026360 6.795302 4.427977 8.092498 5.263143 7.446679 0.000000 6.741741 4.815951 5.884215 4.412065 6.666081 6.827118 3.877765 8.199988 8.762234 5.074984 8.073957 6.300284 3.844303 2.547469 6.707753 1.517650 9.291436 2.557028 10.270483 5.359318 0.000000 1.478254 2.684278 6.520964 6.263912 5.582731 7.884243 5.020300 8.386903 7.691255 3.758777 6.299838 4.156895 7.462166 5.355774 9.012518 6.732252 9.895632 7.665320 8.622865 2.436222 7.444731 0.000000 4.608021 6.213222 3.471147 4.651672 2.172140 3.932309 4.897786 3.436192 2.164855 4.048655 1.096897 2.658740 5.928776 6.302800 5.435087 7.289633 4.710501 7.102669 2.724998 4.966926 8.744444 5.913103 0.000000 2.252028 3.908588 3.472868 3.937080 2.177586 4.633000 3.453504 4.857595 4.055337 2.145059 2.660020 1.093557 5.346705 4.663744 5.994420 5.905510 6.348557 6.167826 5.030823 2.652722 7.201710 3.641741 2.384997 0.000000 7.057603 6.471457 2.772183 2.184591 4.155657 2.815518 3.448198 4.129839 5.144954 4.673040 5.137456 4.902330 1.089862 3.887988 2.383892 3.427625 4.874267 2.140077 6.557640 6.013909 4.696445 8.398678 6.154676 5.972844 0.000000 4.020683 2.103599 4.706486 3.466094 4.932067 6.014354 2.170109 7.190758 7.336561 2.732600 6.327380 4.110221 3.893137 1.092171 6.466849 2.162820 8.551444 3.419448 8.776249 2.638962 2.754257 4.719132 6.750262 4.814802 4.979536 0.000000 8.298553 8.314684 3.425704 4.131218 4.517114 2.167076 5.470367 2.643661 4.016773 6.155759 4.735961 5.757998 4.072376 6.396245 1.103481 6.334608 2.520834 5.267399 5.045198 7.585618 7.660388 9.719207 5.788621 6.607366 3.444332 7.392491 0.000000 8.241710 8.079017 3.227368 3.586287 4.535271 2.211884 5.031940 3.051179 4.415128 5.949612 4.985913 5.719678 3.097972 5.798606 1.108624 5.509770 3.164409 4.249672 5.573112 7.413484 6.790040 9.676027 6.080003 6.675537 2.160784 6.872256 1.773818 0.000000 7.384138 6.996476 2.749463 2.824477 4.103360 2.184099 4.107642 3.404895 4.607386 5.075000 4.843392 5.059395 2.521308 4.810755 1.100970 4.623379 3.923216 3.585751 5.945291 6.448191 5.907279 8.749567 5.903254 6.060190 2.109039 5.828190 1.776380 1.785336 0.000000 8.884645 9.751421 4.646119 5.979874 4.871505 3.449530 7.184326 2.182624 2.671672 7.291568 4.060392 6.277473 6.396911 8.451773 3.954679 8.736425 1.101298 7.780743 2.520339 8.686255 10.209311 10.325991 4.771558 6.703081 5.802028 9.350625 3.612832 4.137643 5.006014 0.000000 8.992577 9.439928 4.149914 5.206693 4.888656 2.756032 6.581281 2.187553 3.405184 7.042095 4.576658 6.311621 5.259431 7.673085 2.644070 7.697910 1.103609 6.572791 3.931680 8.519042 9.094278 10.466780 5.531559 6.990896 4.477997 8.672409 2.348271 2.544787 3.730374 1.779303 0.000000 8.829473 9.420347 4.357654 5.573035 4.852324 3.019056 6.809279 2.188561 3.149950 7.066401 4.353889 6.229498 5.910383 7.997312 3.067687 8.208526 1.109219 7.245992 3.489033 8.466346 9.639415 10.258759 5.202372 6.785537 5.337555 8.913611 2.339444 3.541844 3.967120 1.777219 1.778467 0.000000 7.624613 6.316946 4.705445 3.464971 5.913699 5.146556 3.936214 6.521076 7.418323 5.391824 7.144370 6.167392 2.161818 3.420207 4.643807 2.185925 7.312348 1.097064 8.883842 6.332662 2.763913 8.716930 8.050383 7.234260 2.453669 4.329923 5.598659 4.420712 3.970442 8.255058 6.882245 7.696740 0.000000 6.924368 8.533084 4.900731 6.312458 4.032553 4.661199 6.911854 3.491638 2.169283 6.282730 2.609066 4.916874 7.363420 8.337867 5.982873 9.145926 4.069632 8.685989 1.103095 7.294747 10.649136 8.174584 2.339306 4.721649 7.271189 8.916275 6.002766 6.507008 6.750495 3.612314 5.015939 4.530096 9.498174 0.000000 8.001870 9.332928 4.912745 6.327762 4.494472 4.279956 7.225231 2.944833 2.186775 6.923852 3.259946 5.673248 7.091272 8.600322 5.381214 9.168709 3.024945 8.461457 1.107123 8.138757 10.674242 9.356499 3.498376 5.763932 6.748498 9.339130 5.353104 5.650412 6.335719 2.281578 3.776802 3.732186 9.115450 1.781943 0.000000 7.967023 9.278640 4.963633 6.434783 4.527650 4.255289 7.290607 2.901852 2.190436 6.933858 3.274745 5.681464 7.296741 8.694587 5.253123 9.327316 2.901612 8.678753 1.106342 8.107588 10.842441 9.288451 3.498326 5.741482 7.024659 9.400868 4.970306 5.806529 6.097806 2.391884 3.949431 3.073193 9.385644 1.783832 1.778988 0.000000 7.408941 5.577781 6.387490 4.935681 7.209370 7.268227 4.538847 8.621693 9.217276 5.748324 8.583509 6.911142 4.192314 3.295958 7.113258 2.179736 9.659211 2.853597 10.705035 6.073989 1.106637 8.114755 9.270879 7.815586 4.903720 3.544733 8.108605 7.029067 6.397393 10.543776 9.364231 10.091332 2.759768 11.108981 11.007800 11.331478 0.000000 6.360403 4.253658 6.375701 4.928431 6.960063 7.459504 4.086275 8.790786 9.209707 5.043757 8.381155 6.371008 4.631518 2.655880 7.494297 2.177362 9.979196 3.474459 10.703031 5.012716 1.102886 6.867933 8.939801 7.161310 5.576755 2.400598 8.441137 7.667358 6.699655 10.868736 9.872395 10.324595 3.831516 10.981566 11.163187 11.301215 1.787168 0.000000 7.489103 5.508089 6.345122 4.903327 7.238418 7.151498 4.515000 8.561381 9.237680 5.762274 8.635189 6.962399 4.208319 3.267266 6.826845 2.177365 9.555708 2.903931 10.756528 6.083593 1.106929 8.184525 9.360630 7.894851 4.962568 3.508166 7.690943 6.927999 5.916975 10.533654 9.325183 9.797454 2.883323 11.197035 11.190919 11.238399 1.779206 1.785337 0.000000 2.054254 3.754348 7.018528 6.956834 5.914653 8.318215 5.823647 8.650239 7.793399 4.456820 6.403059 4.547869 8.225885 6.310987 9.550023 7.697874 10.136455 8.547059 8.555319 3.319363 8.479540 1.099449 5.838637 3.798563 9.102782 5.748706 10.204600 10.229917 9.386325 10.462351 10.781717 10.510125 9.611915 7.979094 9.287128 9.221853 9.123734 7.934719 9.234888 0.000000 2.131072 2.662355 6.955578 6.527948 6.124367 8.367991 5.210017 8.955952 8.323101 4.113263 6.937149 4.699830 7.604148 5.319504 9.452493 6.623833 10.477525 7.652668 9.305421 2.728688 7.177062 1.103250 6.609251 4.310848 8.571999 4.571045 10.242678 10.023949 9.161337 10.923167 10.965430 10.910956 8.654281 8.889172 9.959977 10.040644 7.749061 6.514312 7.989439 1.816450 0.000000 2.131886 2.667199 6.870186 6.545136 6.028260 8.209985 5.261056 8.778409 8.161712 4.102574 6.801060 4.629861 7.712451 5.479606 9.236342 6.836418 10.265599 7.842478 9.132331 2.728455 7.457328 1.103302 6.473015 4.209902 8.686277 4.763698 9.892378 9.968941 8.871431 10.763054 10.851581 10.524192 8.886289 8.723984 9.941387 9.701757 8.230032 6.822178 8.081912 1.816976 1.795164 0.000000 0.3700134 0.2056419 0.1343313 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= 250 250 250 250 251 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12940 LenP2D= 40822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.965053620338 -923.036287152994 -0.071233532656 -923.231284040684 -0.194996887690 -922.414151202253 0.817132838431 -923.295473082549 -0.881321880296 -923.368553331233 -0.073080248684 -923.371371231200 -0.002817899967 -923.371580336940 -0.000209105740 -923.371627784204 -0.000047447264 -923.371698322439 -0.000070538235 -923.371706054553 -0.000007732114 -923.371701470368 0.000004584185 -923.371706930504 -0.000005460137 -923.371707125018 -0.000000194514 -923.371707128749 -0.000000003731 -923.371707129014 -0.000000000266 -923.371707129039 -0.000000000025 -923.371707129088 -0.000000000049 -923.371707129 18 9.198268455932e+02 -5.578863640443e+03 2.021056883480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. 1.02505288e+00 7.04978391e-02 2.79200993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015416054 0.008037100 0.009635566 -0.058622190 -0.027780500 -0.031310628 -0.000489386 -0.007799094 0.000919032 0.010749742 -0.002787311 -0.000561525 -0.009761481 0.017944636 0.001257180 -0.007803650 -0.005642313 0.000481249 -0.005413726 0.010497330 -0.003819171 0.004352844 0.006495219 -0.000949453 0.003724443 0.002313851 0.003037679 -0.017309174 -0.011960246 -0.004741061 -0.007766094 0.000520933 -0.001129384 0.021704698 0.008832498 0.005035652 0.014791325 -0.003432103 0.001509601 -0.007460457 0.006677630 -0.000767671 0.004472790 -0.013638432 -0.004577935 -0.001080524 -0.008017414 -0.000421083 0.007786987 -0.006756741 -0.004000479 -0.007423177 -0.002740589 0.001103438 0.007141352 0.005121441 0.001328191 0.050598862 0.020930028 0.023862697 -0.010973874 -0.004012529 -0.001212071 0.001605511 0.004074854 0.002774994 -0.000308065 0.004666616 0.000015588 -0.001282087 -0.001960442 -0.000270146 -0.006405130 0.001182904 -0.000644694 0.002180963 -0.001366714 0.000959887 -0.003345942 -0.000078046 -0.000278532 0.005195794 -0.003728715 -0.002345185 -0.003601766 -0.001908028 0.001209418 0.004013055 0.000743124 0.003864577 0.002780207 0.002707492 0.002508029 0.003721178 0.003326676 -0.001082022 0.000381252 -0.005634732 0.001637313 -0.003072188 0.002692479 0.000421936 0.004397517 -0.001822655 0.002239274 0.004844459 -0.000005963 -0.003143820 -0.000945861 -0.003377064 0.004093050 -0.001506660 0.002932987 -0.000591099 0.000501896 -0.004446600 -0.002316978 -0.004511061 0.005447905 0.000305360 -0.006258647 0.000202848 0.000709554 -0.005019790 0.003547682 -0.004746327 0.058622190 0.010083811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.389632436291 -923.389666161770 -0.000033725479 -923.389666232865 -0.000000071095 -923.389666239507 -0.000000006642 -923.389666317884 -0.000000078377 -923.389666321439 -0.000000003555 -923.389666321758 -0.000000000319 -923.389666321820 -0.000000000062 -923.389666321854 -0.000000000034 -923.389666322 9 9.186745134004e+02 -5.533218943476e+03 1.998960298994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.797432 -18.751809 -10.022302 -9.944507 -9.921301 -9.919226 -9.918028 -9.916965 -9.916789 -9.915639 -9.915215 -9.913028 -9.908899 -9.907939 -9.900853 -9.898332 -9.897125 -9.895554 -9.895395 -9.892296 -9.886397 -9.884918 -0.998352 -0.919120 -0.803027 -0.774820 -0.748120 -0.720349 -0.707441 -0.688794 -0.667886 -0.653911 -0.640006 -0.635704 -0.611598 -0.598823 -0.562345 -0.549537 -0.534182 -0.514752 -0.503474 -0.466588 -0.457650 -0.452952 -0.435433 -0.416164 -0.415938 -0.404482 -0.395187 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0.442902 0.455996 0.461420 0.463787 0.474796 0.480654 0.489817 0.493730 0.499996 0.508751 0.515027 0.525421 0.535001 0.547415 0.565541 0.578026 0.583720 0.605718 0.613653 0.624569 0.632660 0.637989 0.652085 0.665158 0.683115 0.698501 0.709390 0.723517 0.733079 0.757370 0.784026 0.808443 0.823001 0.825157 0.833194 0.837331 0.849726 0.873514 0.874580 0.882917 0.895971 0.915222 0.919804 0.948428 0.984975 0.992965 0.998731 1.012582 1.038007 1.048558 1.050098 1.056368 1.073596 1.075858 1.085039 1.091251 1.092704 1.105987 1.117186 1.126958 1.134826 1.145178 1.152680 1.169435 1.182727 1.197183 1.205435 1.222462 1.243716 1.254722 1.259369 1.277230 1.296489 1.313492 1.331251 1.378385 1.398117 1.414308 1.457327 1.498699 1.700443 1.774759 22.275389 22.469061 22.503833 22.513801 22.554501 22.587890 22.606128 22.618704 22.635945 22.640915 22.650669 22.663494 22.670353 22.731059 22.741737 22.745457 22.767964 22.797145 22.819629 22.836079 41.520608 41.572642 29.116141 29.116826 15.955874 15.958572 15.952770 15.953605 15.955135 15.955030 15.953790 15.953763 15.954901 15.952197 15.951971 15.955434 15.952631 15.953267 15.954206 15.955684 15.955482 15.955242 15.952440 15.955894 2.476960 2.817009 1.469022 1.481986 1.516583 1.509760 1.556610 1.523369 1.607158 1.521325 1.531339 1.436107 1.503396 1.566116 1.629124 1.443056 1.553963 1.383512 1.731488 1.642688 1.237655 1.221869 1.336370 1.501202 1.344473 1.240952 0.934487 1.753824 1.506005 1.256322 0.962905 0.990760 1.367670 1.343757 1.072922 1.347470 1.188355 1.152409 1.313088 1.344152 1.174488 1.211164 1.193784 1.493313 1.241498 1.589503 1.792724 1.507828 1.610724 1.244372 2.258234 1.160514 1.202114 2.449458 1.265459 1.304004 1.667421 1.461139 1.630871 1.586804 1.565833 2.006619 1.813359 1.121286 1.520045 1.170622 1.126761 1.166151 1.096122 1.051367 1.054331 1.024724 1.156479 1.309286 1.334230 1.097905 1.174864 1.180529 1.520856 1.469359 1.090194 1.259027 1.247766 1.202099 1.348180 1.466348 0.971596 1.360218 1.328167 1.920884 1.527161 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3.053506 3.080366 3.046988 2.903505 2.821911 2.871755 2.710119 2.895492 2.742406 2.947236 3.024907 2.940595 5.080585 5.324368 57.413944 57.410845 57.406082 57.395784 57.409434 57.408082 57.409312 57.398669 57.399555 57.394152 57.396924 57.401625 57.404589 57.403123 57.400729 57.401741 57.398009 57.395112 57.382476 57.383419 105.848078 105.839544 9.186745134004D+02 PT10442.400S 2018-04-25T16:34:29.000+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 42 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.281262 -0.228987 0.082480 0.207259 0.489655 0.174678 0.234602 0.111745 0.422016 0.068545 -0.771200 -0.650699 -0.332292 -0.640132 -0.847976 0.495901 -0.804182 -0.432407 -0.842672 0.130559 -0.832797 -0.502826 0.255314 0.278571 0.206423 0.297525 0.220021 0.223524 0.258346 0.236234 0.218104 0.226860 0.237832 0.240863 0.226134 0.227766 0.228487 0.235621 0.227113 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22.50383 22.51380 22.55450 22.58789 22.60613 22.61870 22.63595 22.64091 22.65067 22.66349 22.67035 22.73106 22.74174 22.74546 22.76796 22.79714 22.81963 22.83608 41.52061 41.57264 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 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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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85930 0.94952 0.89516 1.14402 1.01023 1.26161 0.36286 0.20483 0.47470 1.13252 0.85916 0.97238 0.86586 1.08212 1.27186 1.02573 0.24394 0.42861 0.38584 1.17435 0.81371 0.74730 0.51524 0.90899 0.90997 0.77747 -0.06463 -0.06689 0.20688 1.17433 0.81375 0.74594 0.49892 0.90229 0.91589 0.78352 -0.17700 -0.07850 0.22023 1.17431 0.81376 0.75193 0.43382 0.92589 0.91593 0.78033 -0.07078 -0.43439 0.19937 1.17439 0.81379 0.74736 0.44785 0.90813 0.88191 0.78154 -0.07265 -0.01106 0.15890 1.17435 0.81373 0.74874 0.49134 0.92342 0.90075 0.77273 -0.21355 -0.07826 0.21485 1.17441 0.81383 0.75000 0.46842 0.89749 0.89947 0.77168 -0.08335 -0.05322 0.20624 1.17439 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0.92074 0.92190 0.19018 0.22933 0.22355 1.17437 0.81432 0.75150 0.66733 0.78972 0.86142 0.97676 0.10139 0.15820 0.20512 0.51723 0.23444 0.51220 0.20140 0.52164 0.22002 0.50856 0.18369 0.51294 0.24364 0.50849 0.26550 0.51054 0.21963 0.51354 0.23808 0.51098 0.24730 0.50656 0.25411 0.51668 0.25278 0.51274 0.25019 0.50828 0.25971 0.50877 0.25911 0.50812 0.26740 0.51100 0.25316 0.50762 0.26475 0.51345 0.25758 0.50998 0.24981 0.50997 0.24977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.294608 -0.268028 0.077604 0.200616 0.509825 0.169822 0.251892 0.155039 0.365982 0.040103 -0.738659 -0.659801 -0.386333 -0.624935 -0.876910 0.470303 -0.862494 -0.413888 -0.850199 0.155135 -0.818987 -0.500112 0.248323 0.286402 0.258347 0.307751 0.243419 0.226013 0.269830 0.248379 0.241717 0.239327 0.230544 0.237072 0.232014 0.232116 0.224482 0.235837 0.227629 0.228964 0.240209 0.240256 0.00000 1.20718105e+00 8.62548141e-02 1.07499823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0683 0.2192 0.2732 3.0883 -116.2086 -108.2661 -133.7855 -3.4918 -2.2350 0.9651 3.2115 11.1540 -14.3654 -3.4918 -2.2350 0.9651 67.7424 54.5541 -45.1515 -43.2251 26.8187 -3.3604 -0.2467 13.4380 -4.8912 3.1487 -6417.2021 -3340.9972 -255.5481 -79.0557 -58.8483 -168.6852 -81.1782 -16.9067 -70.7714 -1458.5812 -1152.3256 -679.5766 3.8601 -0.0076 -27.4239 0 -923.3896663 6.025E-9 1.817E-5 2.3876555,8.2926945,-10.68035,-2.5960473,-1.6616739,0.7174943 C01 [X(C20H20O2)] 1.2071811 0.0862548 0.1074998 @ -0.000056301 0.000039557 0.000008415 0.000016412 0.000065697 0.000009855 0.000007850 -0.000021223 0.000019054 0.000026530 -0.000001532 0.000001950 -0.000027079 -0.000000464 -0.000017474 0.000002768 0.000013254 0.000018230 0.000026238 0.000006030 0.000003176 -0.000057186 -0.000016555 -0.000008594 0.000009107 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0.000003542 -0.000011456 -0.000006053 0.000010789 0.000009143 0.000002024 -0.000010355 0.000007744 -0.000000915 0.000001762 0.000001350 0.000009679 -0.000001246 -0.000001651 -0.000001958 -0.000000929 0.000003251 0.000001809 -0.000001890 0.000002288 -0.000002428 0.000004937 272.21279999999985 AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000281685 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2802.inp" -scrdir="/scratch/" chk=000281685-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 000281685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000083 0.000026 0.031476 0.008015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.1944789562 260 608 260 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316694 0.000000 5.063673 5.290763 0.000000 4.907272 4.506083 1.472415 0.000000 4.109780 4.931324 1.442300 2.483795 0.000000 6.420752 6.703054 1.445628 2.597695 2.466392 0.000000 3.782009 3.068564 2.540983 1.451606 2.881154 3.889348 0.000000 6.923916 7.609432 2.486525 3.868857 2.832053 1.423948 5.024074 0.000000 6.271332 7.372118 2.893980 4.356398 2.465944 2.492354 5.205871 1.438541 0.000000 2.402982 2.473308 2.914882 2.512493 2.478919 4.343767 1.465750 5.164336 4.940586 0.000000 4.887461 6.125049 2.489639 3.800128 1.424494 2.836851 4.304552 2.435414 1.398432 3.756408 0.000000 2.681132 3.668663 2.495386 2.844110 1.434032 3.782326 2.461935 4.261488 3.757792 1.390878 2.463504 0.000000 6.176348 5.421831 2.544473 1.432008 3.799677 3.108219 2.456621 4.489909 5.291319 3.792337 4.996337 4.257469 0.000000 4.401002 2.899231 3.840097 2.487104 4.310163 5.071853 1.431458 6.314818 6.605668 2.530897 5.732696 3.777191 2.801126 0.000000 7.584902 7.495690 2.605498 3.146234 3.877230 1.525532 4.544605 2.517525 3.853234 5.342317 4.344447 5.060373 3.013811 5.439234 0.000000 5.795907 4.211771 4.367183 2.894848 5.181365 5.343196 2.484770 6.700663 7.244910 3.823827 6.580012 4.936376 2.454970 1.403829 5.351105 0.000000 8.437630 9.085786 3.879554 5.138634 4.353921 2.549447 6.405583 1.522465 2.553047 6.658197 3.824465 5.781382 5.479013 7.619077 2.883657 7.835508 0.000000 6.546513 5.316294 3.833078 2.480033 4.949146 4.497912 2.840361 5.887014 6.651306 4.298857 6.242677 5.106221 1.398545 2.424358 4.261171 1.424691 6.851704 0.000000 7.281434 8.645598 4.412296 5.870808 3.850255 3.892978 6.675260 2.585768 1.519402 6.273285 2.525040 4.985828 6.779089 8.086809 5.095656 8.754089 2.982052 8.147433 0.000000 1.409136 1.259255 4.402560 3.901146 3.820835 5.822092 2.594879 6.588417 6.224042 1.492414 4.932865 2.476471 5.047655 3.026359 6.795303 4.427977 8.092498 5.263142 7.446679 0.000000 6.741741 4.815951 5.884214 4.412064 6.666080 6.827118 3.877764 8.199989 8.762233 5.074983 8.073957 6.300284 3.844303 2.547469 6.707753 1.517650 9.291436 2.557028 10.270483 5.359318 0.000000 1.478254 2.684278 6.520964 6.263912 5.582731 7.884243 5.020300 8.386903 7.691255 3.758777 6.299838 4.156895 7.462166 5.355774 9.012518 6.732252 9.895632 7.665320 8.622865 2.436222 7.444731 0.000000 4.608021 6.213222 3.471147 4.651673 2.172141 3.932309 4.897787 3.436192 2.164855 4.048656 1.096897 2.658741 5.928777 6.302800 5.435088 7.289634 4.710501 7.102669 2.724998 4.966927 8.744444 5.913104 0.000000 2.252028 3.908587 3.472868 3.937080 2.177586 4.632999 3.453504 4.857595 4.055337 2.145059 2.660019 1.093557 5.346705 4.663744 5.994420 5.905511 6.348557 6.167826 5.030823 2.652722 7.201710 3.641741 2.384997 0.000000 7.057602 6.471456 2.772182 2.184591 4.155657 2.815518 3.448198 4.129839 5.144954 4.673039 5.137456 4.902330 1.089861 3.887987 2.383892 3.427625 4.874267 2.140076 6.557639 6.013909 4.696444 8.398677 6.154677 5.972844 0.000000 4.020683 2.103599 4.706486 3.466094 4.932067 6.014354 2.170110 7.190759 7.336561 2.732599 6.327380 4.110221 3.893137 1.092171 6.466849 2.162820 8.551444 3.419449 8.776249 2.638961 2.754257 4.719132 6.750262 4.814802 4.979536 0.000000 8.298553 8.314683 3.425704 4.131218 4.517114 2.167076 5.470367 2.643661 4.016772 6.155758 4.735962 5.757997 4.072376 6.396244 1.103481 6.334607 2.520833 5.267399 5.045198 7.585618 7.660388 9.719207 5.788621 6.607365 3.444332 7.392491 0.000000 8.241710 8.079017 3.227369 3.586288 4.535271 2.211885 5.031940 3.051179 4.415128 5.949612 4.985914 5.719678 3.097972 5.798606 1.108624 5.509771 3.164409 4.249672 5.573112 7.413485 6.790040 9.676027 6.080004 6.675537 2.160784 6.872256 1.773818 0.000000 7.384139 6.996476 2.749464 2.824477 4.103361 2.184100 4.107641 3.404895 4.607386 5.075000 4.843393 5.059395 2.521308 4.810755 1.100971 4.623380 3.923216 3.585751 5.945291 6.448191 5.907278 8.749568 5.903255 6.060190 2.109039 5.828191 1.776381 1.785337 0.000000 8.884645 9.751420 4.646118 5.979874 4.871505 3.449529 7.184325 2.182624 2.671671 7.291567 4.060392 6.277472 6.396911 8.451772 3.954679 8.736425 1.101298 7.780742 2.520339 8.686254 10.209310 10.325991 4.771558 6.703080 5.802028 9.350624 3.612832 4.137643 5.006014 0.000000 8.992578 9.439928 4.149915 5.206694 4.888657 2.756033 6.581281 2.187554 3.405184 7.042095 4.576659 6.311622 5.259432 7.673085 2.644070 7.697911 1.103609 6.572791 3.931680 8.519042 9.094278 10.466780 5.531560 6.990897 4.477997 8.672409 2.348270 2.544787 3.730375 1.779303 0.000000 8.829473 9.420347 4.357654 5.573035 4.852324 3.019056 6.809279 2.188560 3.149950 7.066401 4.353890 6.229497 5.910383 7.997312 3.067687 8.208526 1.109219 7.245992 3.489033 8.466346 9.639414 10.258759 5.202373 6.785537 5.337555 8.913611 2.339444 3.541844 3.967120 1.777220 1.778467 0.000000 7.624613 6.316947 4.705445 3.464971 5.913699 5.146556 3.936214 6.521077 7.418322 5.391824 7.144371 6.167393 2.161818 3.420208 4.643807 2.185925 7.312348 1.097065 8.883842 6.332662 2.763913 8.716931 8.050384 7.234260 2.453669 4.329923 5.598659 4.420713 3.970442 8.255058 6.882246 7.696740 0.000000 6.924368 8.533084 4.900731 6.312458 4.032552 4.661198 6.911853 3.491637 2.169283 6.282729 2.609066 4.916874 7.363420 8.337866 5.982872 9.145926 4.069631 8.685988 1.103095 7.294747 10.649135 8.174585 2.339306 4.721649 7.271189 8.916275 6.002765 6.507007 6.750495 3.612314 5.015939 4.530096 9.498174 0.000000 8.001870 9.332928 4.912745 6.327762 4.494471 4.279956 7.225230 2.944833 2.186776 6.923852 3.259946 5.673248 7.091272 8.600322 5.381214 9.168710 3.024945 8.461456 1.107123 8.138757 10.674242 9.356499 3.498376 5.763931 6.748497 9.339130 5.353104 5.650412 6.335720 2.281578 3.776803 3.732186 9.115451 1.781943 0.000000 7.967023 9.278639 4.963633 6.434783 4.527649 4.255289 7.290606 2.901851 2.190436 6.933857 3.274745 5.681463 7.296741 8.694586 5.253123 9.327316 2.901612 8.678753 1.106341 8.107587 10.842441 9.288450 3.498326 5.741481 7.024658 9.400867 4.970305 5.806529 6.097806 2.391884 3.949431 3.073194 9.385644 1.783831 1.778988 0.000000 7.408941 5.577781 6.387490 4.935681 7.209370 7.268227 4.538847 8.621693 9.217275 5.748324 8.583509 6.911142 4.192314 3.295959 7.113258 2.179735 9.659211 2.853597 10.705035 6.073989 1.106638 8.114755 9.270879 7.815586 4.903720 3.544733 8.108605 7.029067 6.397393 10.543776 9.364231 10.091332 2.759768 11.108981 11.007800 11.331478 0.000000 6.360403 4.253659 6.375701 4.928431 6.960063 7.459504 4.086275 8.790787 9.209707 5.043757 8.381155 6.371008 4.631519 2.655880 7.494297 2.177362 9.979196 3.474460 10.703031 5.012716 1.102886 6.867933 8.939801 7.161310 5.576755 2.400598 8.441137 7.667359 6.699655 10.868736 9.872396 10.324595 3.831516 10.981566 11.163187 11.301215 1.787168 0.000000 7.489103 5.508089 6.345122 4.903327 7.238418 7.151498 4.515000 8.561381 9.237679 5.762274 8.635189 6.962399 4.208319 3.267266 6.826845 2.177365 9.555708 2.903932 10.756528 6.083593 1.106929 8.184525 9.360631 7.894851 4.962568 3.508166 7.690943 6.928000 5.916975 10.533654 9.325184 9.797454 2.883323 11.197035 11.190919 11.238399 1.779206 1.785336 0.000000 2.054254 3.754348 7.018528 6.956834 5.914653 8.318215 5.823648 8.650240 7.793400 4.456821 6.403059 4.547870 8.225885 6.310987 9.550024 7.697875 10.136455 8.547059 8.555320 3.319364 8.479540 1.099448 5.838638 3.798563 9.102782 5.748706 10.204600 10.229918 9.386326 10.462351 10.781719 10.510125 9.611916 7.979095 9.287128 9.221853 9.123735 7.934720 9.234888 0.000000 2.131072 2.662354 6.955577 6.527948 6.124367 8.367990 5.210017 8.955952 8.323101 4.113263 6.937149 4.699831 7.604148 5.319504 9.452494 6.623833 10.477525 7.652668 9.305421 2.728688 7.177061 1.103251 6.609251 4.310849 8.571998 4.571045 10.242678 10.023949 9.161337 10.923167 10.965431 10.910956 8.654281 8.889172 9.959978 10.040644 7.749060 6.514311 7.989439 1.816451 0.000000 2.131886 2.667199 6.870186 6.545136 6.028260 8.209984 5.261056 8.778410 8.161712 4.102574 6.801059 4.629861 7.712451 5.479606 9.236342 6.836419 10.265598 7.842478 9.132331 2.728456 7.457328 1.103302 6.473015 4.209902 8.686277 4.763697 9.892377 9.968941 8.871432 10.763053 10.851582 10.524192 8.886289 8.723983 9.941387 9.701756 8.230032 6.822178 8.081912 1.816975 1.795163 0.000000 C20H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,19,17,15,22,18,13,14,11,12,16,9,8,6,5,4,7,10,3,20,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s8;s7;s5s9;s5s10;s4;s7;s6;s14;s8;s13s16;s9;s1s2s10;s16;s1;s11;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3700134 0.2056419 0.1343313 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= 14878 NPrTT= 75988 LenC2= 12940 LenP2D= 40822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.998605911572 -923.128591537558 -0.129985625987 -923.190346476041 -0.061754938482 -922.528381833721 0.661964642320 -923.332371283570 -0.803989449849 -923.383128502887 -0.050757219317 -923.389185641299 -0.006057138412 -923.389530137468 -0.000344496169 -923.389577418925 -0.000047281457 -923.389579863905 -0.000002444980 -923.389647905814 -0.000068041908 -923.389657180956 -0.000009275143 -923.389651394309 0.000005786647 -923.389657770343 -0.000006376034 -923.389658072694 -0.000000302352 -923.389658075469 -0.000000002775 -923.389658075672 -0.000000000203 -923.389658075712 -0.000000000040 -923.389658075679 0.000000000033 -923.389658076 19 9.186745678819e+02 -5.533218990348e+03 1.998960285434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 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= 760000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.18D+03 2.32D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 3.71D+02 3.54D+00. 126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.82D+00 9.37D-02. 126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.50D-04 1.55D-03. 81 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.27D-08 1.69D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.71D-12 4.09D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.19D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.057 -23.086 282.763 -1.521 2.280 112.572 741.287 -69.835 561.236 -15.956 7.885 186.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6066.700S 2018-04-25T16:59:58.000+02:00 -18.79743 -18.75181 -10.02230 -9.94451 -9.92130 -9.91923 -9.91803 -9.91696 -9.91679 -9.91564 -9.91521 -9.91303 -9.90890 -9.90794 -9.90085 -9.89833 -9.89713 -9.89555 -9.89539 -9.89230 -9.88640 -9.88492 -0.99835 -0.91912 -0.80303 -0.77482 -0.74812 -0.72035 -0.70744 -0.68879 -0.66789 -0.65391 -0.64001 -0.63570 -0.61160 -0.59882 -0.56235 -0.54954 -0.53418 -0.51475 -0.50347 -0.46659 -0.45765 -0.45295 -0.43543 -0.41616 -0.41594 -0.40448 -0.39519 -0.39217 -0.38931 -0.38248 -0.37032 -0.36833 -0.36767 -0.36379 -0.35952 -0.35763 -0.35483 -0.35335 -0.34881 -0.34042 -0.33570 -0.32793 -0.32504 -0.31176 -0.30359 -0.30085 -0.29805 -0.28573 -0.28132 -0.26531 -0.24949 -0.23822 -0.22600 -0.21663 -0.19243 -0.18874 -0.08907 -0.05689 -0.03460 -0.01627 0.00180 0.04898 0.05062 0.07520 0.08378 0.08894 0.09784 0.09950 0.10820 0.10891 0.11917 0.12456 0.12481 0.13648 0.14044 0.14144 0.15227 0.15697 0.15991 0.16366 0.16734 0.17449 0.17657 0.17815 0.18081 0.18715 0.18823 0.19343 0.20384 0.20928 0.21029 0.21558 0.22535 0.22939 0.23250 0.23456 0.24349 0.25361 0.25890 0.26021 0.26697 0.27106 0.27474 0.27698 0.28456 0.29108 0.29397 0.29613 0.30031 0.31003 0.31376 0.31487 0.31770 0.32036 0.32932 0.33475 0.34682 0.35107 0.35773 0.35959 0.36371 0.36710 0.38149 0.38459 0.38631 0.39129 0.40257 0.40954 0.41052 0.41271 0.42533 0.43248 0.43610 0.43748 0.44290 0.45599 0.46140 0.46378 0.47479 0.48067 0.48984 0.49373 0.50001 0.50876 0.51504 0.52541 0.53501 0.54742 0.56554 0.57803 0.58372 0.60572 0.61366 0.62458 0.63266 0.63799 0.65208 0.66515 0.68312 0.69851 0.70939 0.72353 0.73308 0.75737 0.78403 0.80845 0.82300 0.82516 0.83320 0.83733 0.84973 0.87351 0.87459 0.88292 0.89597 0.91522 0.91981 0.94843 0.98498 0.99296 0.99873 1.01259 1.03801 1.04856 1.05010 1.05638 1.07360 1.07586 1.08505 1.09125 1.09272 1.10599 1.11719 1.12696 1.13483 1.14518 1.15268 1.16943 1.18272 1.19718 1.20544 1.22246 1.24371 1.25472 1.25936 1.27723 1.29649 1.31349 1.33124 1.37839 1.39812 1.41430 1.45731 1.49871 1.70045 1.77477 22.27539 22.46906 22.50383 22.51380 22.55450 22.58789 22.60613 22.61870 22.63595 22.64092 22.65067 22.66349 22.67035 22.73106 22.74174 22.74546 22.76796 22.79714 22.81963 22.83608 41.52061 41.57264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.294606 -0.268039 0.077566 0.200576 0.509784 0.169770 0.251832 0.155177 0.365975 0.040117 -0.738655 -0.659709 -0.386341 -0.624956 -0.876923 0.470324 -0.862474 -0.413901 -0.850199 0.155169 -0.819015 -0.500124 0.248327 0.286392 0.258369 0.307762 0.243412 0.226013 0.269849 0.248368 0.241708 0.239312 0.230555 0.237071 0.232012 0.232107 0.224486 0.235845 0.227632 0.228963 0.240209 0.240260 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 O O C C C C C C C C C C C C C C C C C C C C -0.294606 -0.268039 0.077566 0.200576 0.509784 0.169770 0.251832 0.155177 0.365975 0.040117 -0.490328 -0.373316 -0.127972 -0.317194 -0.137649 0.470324 -0.133085 -0.183346 -0.149010 0.155169 -0.131053 0.209308 0.00000 1.20660943e+00 -1.04277825e-01 -9.82621162e-02 3.69056521e+02 -2.30864292e+01 2.82763376e+02 -1.52109081e+00 2.27999021e+00 1.12571929e+02 -3.9102 -0.0007 -0.0003 0.0005 3.0439 6.1057 30.3913 41.6227 58.2909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3820 41.5943 58.2860 63.9761 88.9403 100.6873 112.8837 123.2790 136.0606 148.5805 168.9702 182.5110 202.3593 225.5015 247.0465 262.4515 277.9429 288.3304 300.8560 330.1663 333.6235 353.4406 368.8329 387.0624 401.6404 435.1756 447.8939 491.9039 500.9593 525.4652 545.1277 558.0699 595.1857 602.9349 610.5765 644.6506 671.8339 704.8153 721.7976 738.0571 760.4726 788.8703 803.6091 835.4375 854.3916 877.5023 912.4483 932.9968 938.7501 963.2842 969.1531 981.2265 999.0035 1007.6922 1011.3015 1017.5991 1038.5129 1051.8597 1052.5589 1057.1441 1081.1834 1104.9013 1113.6997 1141.8865 1148.2103 1168.6109 1212.3799 1233.6636 1252.6400 1267.3172 1297.4265 1311.6371 1359.9726 1377.2833 1381.2723 1389.9690 1397.0470 1399.2475 1402.0852 1406.2564 1422.9483 1423.8711 1447.2020 1450.8254 1451.2919 1462.2228 1465.1848 1470.6063 1474.7323 1477.9799 1480.0377 1487.6384 1497.0134 1506.3568 1526.3487 1564.4925 1591.3796 1613.1193 1616.9631 1627.6724 2966.9643 2968.6045 2971.9450 2973.4552 3000.8528 3046.5979 3048.9532 3051.9895 3057.7856 3082.4703 3088.5432 3098.3717 3100.8527 3102.4506 3119.8961 3120.3148 3142.3312 3164.1543 3171.2645 3198.9152 5.7382 3.7221 2.7108 1.1583 3.0849 1.8825 1.2853 3.0276 1.9038 2.0798 3.8729 2.8515 1.1545 3.3929 3.2838 3.3905 2.0560 3.2103 2.4374 3.9193 3.3150 3.2843 6.5335 3.9508 2.6406 3.2148 3.3379 4.7837 3.5839 5.2207 4.0402 3.0503 4.7300 5.0435 4.7991 3.3789 5.5838 5.3602 5.3830 5.2497 4.1446 3.7447 2.4264 1.7731 6.4051 1.3878 2.9975 1.7387 2.3577 1.6205 1.3963 2.4105 1.8416 1.4818 1.4085 2.7716 1.5335 1.5591 1.7367 2.4566 2.0185 3.4964 1.2616 1.9293 2.3720 1.6078 1.9131 1.6968 2.0614 2.1703 4.2056 2.2024 3.4160 4.7024 4.4143 1.3485 1.2465 1.2849 2.1116 1.5121 2.6619 1.2475 1.6870 1.0518 2.3363 1.1291 1.0539 1.0466 1.3866 1.1127 1.0965 1.5866 1.1981 1.0633 3.4515 6.7950 7.5752 7.0845 6.9873 6.4596 1.0446 1.0456 1.0381 1.0377 1.0295 1.0970 1.0972 1.0892 1.0891 1.0982 1.0983 1.0978 1.1042 1.0973 1.0917 1.0905 1.1045 1.0914 1.0919 1.0915 0.0031 0.0038 0.0054 0.0028 0.0144 0.0112 0.0096 0.0271 0.0208 0.0271 0.0651 0.0560 0.0279 0.1017 0.1181 0.1376 0.0936 0.1572 0.1300 0.2517 0.2174 0.2417 0.5237 0.3487 0.2510 0.3587 0.3945 0.6820 0.5299 0.8493 0.7074 0.5597 0.9872 1.0803 1.0541 0.8273 1.4849 1.5689 1.6524 1.6849 1.4122 1.3730 0.9232 0.7291 2.7548 0.6296 1.4703 0.8918 1.2241 0.8860 0.7727 1.3674 1.0829 0.8865 0.8487 1.6910 0.9744 1.0163 1.1336 1.6175 1.3902 2.5149 0.9220 1.4822 1.8425 1.2937 1.6568 1.5215 1.9058 2.0537 4.1710 2.2324 3.7224 5.2555 4.9622 1.5351 1.4334 1.4822 2.4457 1.7618 3.1756 1.4901 2.0817 1.3044 2.8992 1.4224 1.3330 1.3336 1.7767 1.4321 1.4152 2.0687 1.5820 1.4215 4.7377 9.7991 11.3029 10.8615 10.7637 10.0830 5.4177 5.4288 5.4021 5.4055 5.4624 5.9989 6.0097 5.9775 5.9997 6.1479 6.1728 6.2094 6.2557 6.2229 6.2607 6.2559 6.4257 6.4378 6.4700 6.5808 1.6020 0.2397 1.4989 0.0172 0.3884 1.2855 0.2322 0.8613 0.8464 1.3384 0.8254 0.7192 3.1372 4.5012 5.0113 3.9665 3.6585 1.8568 1.3283 8.9646 0.7669 0.3498 7.1761 2.3096 0.6896 0.5825 0.2971 2.0982 8.6168 0.0280 3.8626 0.3891 1.4184 1.0356 3.4186 2.3685 4.2923 0.6485 12.0980 1.4547 1.2779 1.3327 20.8590 20.4088 29.1074 3.5242 2.1158 5.7754 3.3700 19.4826 5.0327 10.4812 47.9929 10.3748 13.8769 41.9182 6.7244 13.1208 11.6201 15.3594 6.0435 218.1180 0.2933 113.6576 3.9910 67.3468 147.4419 2.9600 42.2587 42.1629 7.4548 3.6183 11.1311 1.7994 11.4877 0.5617 11.5344 20.5845 19.5641 2.6541 5.5525 35.5343 5.1271 12.4793 30.1540 27.7101 13.3454 12.7281 53.4363 17.0781 29.2129 5.8740 10.0486 2.8823 17.3050 20.4681 47.7814 109.5461 122.1945 50.9015 52.2240 16.2357 52.4469 42.3603 54.2647 23.4899 21.7745 30.1269 10.5162 21.4321 16.0188 25.6202 28.3519 3.6923 23.4289 12.9759 16.7844 0.3167 10.6601 11.1781 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.04 -0.27 0.07 -0.02 0.37 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 -0.01 0.04 0.01 0.01 -0.01 0.01 -0.01 0.06 0.01 0.00 0.05 0.01 -0.01 0.08 0.01 -0.01 0.06 -0.01 -0.01 -0.06 0.00 -0.01 0.04 0.01 0.04 -0.11 -0.01 -0.02 -0.01 0.01 0.02 -0.05 -0.02 -0.02 -0.06 0.01 -0.01 0.10 0.01 0.00 0.08 -0.01 -0.03 -0.01 -0.06 0.04 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