Gaussian 09 GINC-KIMIK2065 CBGUSER 000191245 EM64L-G09RevD.01 20-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 302.2188999999998 0 1 AuxInfo=1/0/N:13,14,24,7,9,11,12,15,16,18,19,20,21,23,8,10,17,22,5,6,4,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1NC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s6;s8;s8;s7;s9;s10;s10;s4;s11s17;s12s17;s15;s16;s1s20s21;s3s4;s23;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22810.inp" -scrdir="/scratch/" chk=000191245.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 000191245 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R45 R46 R47 R48 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 24 24 22 43 4 47 23 17 23 6 7 8 9 10 13 25 26 11 12 14 27 28 15 16 18 29 19 30 31 32 33 34 35 36 20 37 21 38 18 19 39 40 22 41 22 42 24 44 45 46 1.3766 0.9872 1.4192 1.0138 1.2107 1.4499 1.4552 1.3458 1.5086 1.483 1.5088 1.4824 1.5283 1.1103 1.11 1.4035 1.4038 1.5283 1.1099 1.1103 1.4074 1.4021 1.3945 1.0893 1.3944 1.09 1.0954 1.0969 1.096 1.0964 1.0957 1.0964 1.3916 1.0902 1.3975 1.0902 1.4051 1.4066 1.09 1.0938 1.4056 1.0873 1.401 1.0843 1.4933 1.1027 1.1005 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 22 4 2 2 17 6 6 7 5 5 9 5 5 5 13 13 25 5 5 11 6 6 6 14 14 27 6 6 15 8 8 18 8 8 19 7 7 7 31 31 32 9 9 9 34 34 35 10 10 20 10 10 21 4 4 18 11 11 17 12 12 17 15 15 22 16 16 22 1 1 20 3 3 4 23 23 23 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 43 47 17 23 23 7 8 8 9 10 10 13 25 26 25 26 26 11 12 12 14 27 28 27 28 28 15 16 16 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 21 38 38 18 19 19 17 39 39 17 40 40 22 41 41 22 42 42 20 21 21 4 24 24 44 45 46 45 46 46 112.0505 103.196 110.9186 110.4871 121.5861 123.5161 122.135 114.3484 123.3372 122.1919 114.4708 111.5014 110.5965 109.5354 109.6657 109.8139 105.5566 120.1211 120.2331 119.6422 111.3764 109.6543 110.653 109.7873 109.6409 105.5655 119.8975 120.142 119.9547 120.3986 119.8042 119.7966 120.6085 119.6695 119.7219 111.1054 111.406 111.3303 107.6149 107.6575 107.5362 111.309 111.0767 111.4459 107.4992 107.6795 107.6399 120.5687 119.6133 119.8179 120.5758 119.6741 119.75 120.859 118.4023 120.624 119.4835 120.4347 120.0806 119.2403 120.3674 120.387 118.2827 121.9873 119.7299 118.2271 120.5611 121.2117 115.0806 122.5286 122.3907 118.439 125.1541 116.0761 112.1972 111.4247 110.643 106.6554 108.2593 107.4415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 43 43 47 47 2 2 23 23 2 2 17 17 7 7 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 10 10 10 5 5 9 9 5 5 5 25 25 25 26 26 26 5 5 12 12 5 5 11 11 6 6 6 27 27 27 28 28 28 6 6 16 16 6 6 15 15 8 8 29 29 8 8 30 30 10 10 37 37 10 10 38 38 4 4 19 19 4 4 18 18 15 15 41 41 16 16 42 42 3 3 3 4 4 4 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 4 4 17 17 17 17 23 23 23 23 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 21 17 23 18 19 18 19 3 24 3 24 9 10 9 10 13 25 26 13 25 26 11 12 11 12 14 27 28 14 27 28 15 16 15 16 31 32 33 31 32 33 31 32 33 18 29 18 29 19 30 19 30 34 35 36 34 35 36 34 35 36 20 37 20 37 21 38 21 38 17 39 17 39 17 40 17 40 22 41 22 41 22 42 22 42 11 39 11 39 12 40 12 40 1 21 1 21 1 20 1 20 44 45 46 44 45 46 179.8131 -0.2395 101.2938 -120.8543 -2.0751 -178.2051 -134.5199 49.35 -168.2499 18.0115 -35.6273 150.6342 179.2254 -0.66 -0.5298 179.5849 101.9182 -20.3882 -136.3227 -78.3094 159.3842 43.4497 96.5686 -84.1211 -83.2074 96.103 99.1841 -139.0921 -23.0436 -80.9225 40.8014 156.8499 98.1588 -82.7195 -81.7359 97.3857 -179.9446 60.0739 -59.96 -57.1042 -177.0857 62.8804 58.4577 -61.5238 178.4423 179.3002 -0.999 -0.0142 179.6866 -178.9953 1.0629 0.3183 -179.6234 -60.8393 179.4098 59.3893 177.5141 57.7632 -62.2573 61.9708 -57.7801 -177.8006 179.2549 -0.85 0.1315 -179.9733 -179.1235 0.8928 -0.0024 -179.986 -0.4537 179.1516 179.8455 -0.5492 -0.1466 -179.3099 179.7951 0.6318 -0.175 179.9091 179.9301 0.0141 -0.0758 179.9291 179.9078 -0.0873 -175.4156 4.9777 0.6284 -178.9783 175.8106 -5.0263 -0.3289 178.8343 -179.9567 0.0958 -0.0388 -179.9863 -179.9145 0.0291 0.0806 -179.9758 137.011 -103.4743 15.9912 -49.7252 69.7895 -170.745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14906 LenP2D= 46450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00386 0.00405 0.00472 0.00667 0.00722 0.00872 0.00930 0.01042 0.01069 0.01165 0.01434 0.01650 0.01707 0.01792 0.01817 0.02001 0.02019 0.02038 0.02054 0.02072 0.02081 0.02084 0.02092 0.02096 0.02100 0.02105 0.02106 0.02113 0.02131 0.02134 0.02179 0.03484 0.03541 0.03997 0.04162 0.05374 0.05460 0.05529 0.05534 0.05559 0.05566 0.07259 0.07599 0.09470 0.09520 0.12852 0.12969 0.15418 0.15519 0.15817 0.15966 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16009 0.16014 0.16038 0.16063 0.16082 0.16280 0.19211 0.21600 0.21899 0.21978 0.22016 0.22646 0.22919 0.22966 0.23128 0.24014 0.24551 0.24820 0.24959 0.24977 0.25011 0.25239 0.25527 0.25654 0.26787 0.29471 0.29585 0.31204 0.31348 0.31551 0.31734 0.32576 0.32613 0.32698 0.32839 0.33367 0.33608 0.33682 0.34000 0.34040 0.34095 0.34107 0.34145 0.34164 0.34192 0.34316 0.34761 0.34794 0.34806 0.34857 0.34930 0.35072 0.35318 0.35710 0.36779 0.39516 0.40906 0.41477 0.41629 0.42120 0.42965 0.44480 0.44894 0.45029 0.45195 0.45602 0.45631 0.46099 0.46607 0.47306 0.49397 0.50114 0.55977 0.58451 0.89841 RFO step: Lambda=-2.15975485D-07. 1 2 3 0.00194374 0.00000204 0.00000000 0.00000117 0.00000016 0.00000016 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 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.65927 1.86960 2.75180 1.88915 2.39136 2.71381 2.66465 2.60869 2.89177 2.83523 2.89110 2.83736 2.93166 2.08446 2.09674 2.68587 2.68725 2.93167 2.09680 2.08424 2.69171 2.68532 2.66075 2.07090 2.66141 2.06995 2.08954 2.08793 2.08912 2.08913 2.08888 2.08772 2.66027 2.07097 2.66712 2.06979 2.68418 2.68766 2.06506 2.06034 2.67172 2.06745 2.67401 2.07514 2.87411 2.08400 2.08793 2.07863 1.93359 1.83516 2.00865 2.00739 2.25225 2.14672 2.13847 1.99760 2.15076 2.13593 1.99615 1.98365 1.92400 1.89591 1.91532 1.88269 1.85744 2.11577 2.12688 2.03977 1.98180 1.89330 1.92762 1.88218 1.91631 1.85776 2.11298 2.12093 2.04832 2.12693 2.08761 2.06814 2.13757 2.07674 2.06872 1.93261 1.94003 1.93895 1.88635 1.88483 1.87885 1.93918 1.93154 1.93906 1.88408 1.88063 1.88721 2.12551 2.08550 2.07192 2.12342 2.07823 2.08137 2.07869 2.12282 2.08133 2.09622 2.09690 2.08959 2.08442 2.10838 2.09031 2.08658 2.12009 2.07651 2.08668 2.09366 2.10281 2.04065 2.14682 2.09571 2.11045 2.15055 2.02212 1.94333 1.94745 1.87704 1.86917 1.92103 1.90596 3.13909 0.00203 1.40688 -1.90227 0.11168 -3.00118 -2.83407 0.33626 -3.05125 0.10206 -0.10539 3.04792 3.00264 -0.10889 -0.10726 3.06440 2.01498 -0.14355 -2.17246 -1.15597 2.96869 0.93978 2.21493 -0.96985 -0.89746 2.20094 2.01626 -2.17482 -0.14500 -1.15320 0.93890 2.96872 2.18197 -1.00765 -0.93201 2.16155 3.09936 1.00235 -1.08943 -1.02058 -3.11759 1.07381 0.99615 -1.10086 3.09054 3.11665 -0.05943 0.01618 3.12329 -3.10607 0.01618 -0.00588 3.11637 -1.08788 3.10241 1.00566 3.09689 1.00400 -1.09275 1.07952 -1.01336 -3.11012 3.11550 -0.05105 0.02001 3.13663 -3.10740 0.01478 -0.01213 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0.00022 -0.00013 0.00016 0.00026 0.00055 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00009 -0.00007 -0.00025 -0.00030 -0.00024 -0.00029 0.00022 -0.00007 0.00021 -0.00007 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00102 -0.00098 -0.00076 -0.00084 -0.00081 -0.00059 0.00002 -0.00003 0.00019 -0.00004 0.00010 0.00016 0.00013 -0.00001 0.00001 0.00008 0.00000 0.00021 -0.00004 0.00000 0.00003 0.00002 0.00008 -0.00004 0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00006 -0.00002 0.00003 0.00004 0.00006 0.00005 0.00003 0.00003 0.00005 0.00000 0.00005 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00007 0.00007 -0.00004 -0.00006 0.00006 -0.00009 0.00000 -0.00019 0.00022 0.00003 -0.00005 0.00005 0.00000 0.00000 0.00010 -0.00009 0.00011 -0.00012 0.00002 -0.00010 0.00009 0.00005 0.00002 0.00001 0.00016 -0.00015 -0.00010 0.00005 -0.00013 0.00008 -0.00004 -0.00002 0.00006 -0.00008 -0.00005 0.00012 0.00003 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00005 -0.00001 0.00006 -0.00004 -0.00003 0.00007 -0.00009 -0.00004 0.00013 -0.00005 0.00017 -0.00012 -0.00005 0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00008 -0.00005 -0.00003 -0.00001 0.00004 0.00007 -0.00009 0.00002 0.00000 0.00018 -0.00002 -0.00007 -0.00015 0.00007 0.00003 -0.00005 0.00005 -0.00046 0.00104 0.00100 0.00161 0.00157 0.00052 0.00033 -0.00006 -0.00026 0.00100 0.00009 -0.00014 -0.00105 -0.00082 -0.00069 -0.00061 0.00023 0.00035 0.00044 0.00171 0.00217 0.00066 0.00112 -0.00142 -0.00118 -0.00128 -0.00058 -0.00034 -0.00044 -0.00008 0.00017 -0.00091 -0.00066 -0.00035 -0.00034 -0.00036 -0.00043 -0.00041 -0.00043 -0.00056 -0.00054 -0.00056 0.00019 0.00020 -0.00024 -0.00024 -0.00025 -0.00048 0.00019 -0.00004 -0.00054 -0.00049 -0.00048 -0.00070 -0.00065 -0.00065 -0.00060 -0.00055 -0.00055 0.00014 0.00011 -0.00010 -0.00012 -0.00013 -0.00005 0.00011 0.00019 0.00021 0.00017 0.00021 0.00017 -0.00012 0.00015 0.00012 0.00038 0.00002 -0.00001 0.00005 0.00002 -0.00005 -0.00001 -0.00014 -0.00009 -0.00016 -0.00012 -0.00012 -0.00008 0.00011 -0.00014 0.00008 -0.00018 -0.00003 0.00004 0.00000 0.00007 0.00005 -0.00003 0.00001 -0.00007 -0.00071 -0.00069 -0.00051 -0.00051 -0.00048 -0.00031 2.65929 1.86957 2.75199 1.88912 2.39146 2.71397 2.66478 2.60868 2.89178 2.83531 2.89110 2.83758 2.93162 2.08446 2.09677 2.68588 2.68733 2.93163 2.09682 2.08427 2.69169 2.68536 2.66077 2.07090 2.66147 2.06993 2.08957 2.08797 2.08918 2.08919 2.08891 2.08775 2.66033 2.07097 2.66717 2.06981 2.68413 2.68765 2.06507 2.06034 2.67176 2.06745 2.67403 2.07516 2.87413 2.08402 2.08791 2.07870 1.93367 1.83512 2.00859 2.00746 2.25216 2.14673 2.13827 1.99782 2.15078 2.13587 1.99620 1.98365 1.92400 1.89601 1.91523 1.88279 1.85732 2.11579 2.12679 2.03986 1.98185 1.89332 1.92764 1.88234 1.91616 1.85767 2.11304 2.12080 2.04841 2.12689 2.08760 2.06820 2.13750 2.07669 2.06884 1.93264 1.94006 1.93893 1.88630 1.88482 1.87886 1.93913 1.93154 1.93910 1.88407 1.88068 1.88719 2.12545 2.08549 2.07198 2.12338 2.07820 2.08144 2.07860 2.12277 2.08146 2.09617 2.09707 2.08947 2.08436 2.10839 2.09034 2.08657 2.12013 2.07649 2.08666 2.09374 2.10276 2.04062 2.14681 2.09575 2.11053 2.15046 2.02214 1.94333 1.94763 1.87702 1.86909 1.92088 1.90603 3.13911 0.00198 1.40693 -1.90273 0.11272 -3.00018 -2.83245 0.33783 -3.05073 0.10238 -0.10545 3.04766 3.00364 -0.10879 -0.10740 3.06335 2.01416 -0.14424 -2.17307 -1.15574 2.96904 0.94022 2.21664 -0.96768 -0.89680 2.20206 2.01484 -2.17600 -0.14628 -1.15379 0.93856 2.96828 2.18189 -1.00748 -0.93292 2.16089 3.09901 1.00201 -1.08979 -1.02101 -3.11800 1.07338 0.99560 -1.10140 3.08998 3.11685 -0.05923 0.01594 3.12305 -3.10632 0.01570 -0.00569 3.11633 -1.08842 3.10193 1.00518 3.09619 1.00335 -1.09340 1.07893 -1.01391 -3.11066 3.11564 -0.05094 0.01991 3.13651 -3.10753 0.01473 -0.01202 3.11025 -0.01836 3.08999 -3.12584 -0.01749 -0.00209 -3.12949 -3.12419 0.03159 -0.01533 3.12569 -3.13212 0.00891 -0.00027 3.13337 -3.12250 0.01114 -3.10371 0.07097 0.00988 -3.09862 3.11295 -0.04268 0.00010 3.12765 -3.13499 0.00228 0.00715 -3.13876 -3.14083 0.00536 0.00876 -3.12824 2.13517 -2.06054 0.02948 -1.01824 1.06924 -3.12393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000022 0.009566 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476846e-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 R45 R46 R47 R48 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 24 24 22 43 4 47 23 17 23 6 7 8 9 10 13 25 26 11 12 14 27 28 15 16 18 29 19 30 31 32 33 34 35 36 20 37 21 38 18 19 39 40 22 41 22 42 24 44 45 46 1.4072 0.9894 1.4562 0.9997 1.2655 1.4361 1.4101 1.3805 1.5303 1.5003 1.5299 1.5015 1.5514 1.103 1.1095 1.4213 1.422 1.5514 1.1096 1.1029 1.4244 1.421 1.408 1.0959 1.4084 1.0954 1.1057 1.1049 1.1055 1.1055 1.1054 1.1048 1.4078 1.0959 1.4114 1.0953 1.4204 1.4222 1.0928 1.0903 1.4138 1.094 1.415 1.0981 1.5209 1.1028 1.1049 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 22 4 2 2 17 6 6 7 5 5 9 5 5 5 13 13 25 5 5 11 6 6 6 14 14 27 6 6 15 8 8 18 8 8 19 7 7 7 31 31 32 9 9 9 34 34 35 10 10 20 10 10 21 4 4 18 11 11 17 12 12 17 15 15 22 16 16 22 1 1 20 3 3 4 23 23 23 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 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123.0038 120.0752 120.92 123.2175 115.8589 111.3448 111.5808 107.5465 107.0955 110.0667 109.2037 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 43 43 47 47 2 2 23 23 2 2 17 17 7 7 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 10 10 10 5 5 9 9 5 5 5 25 25 25 26 26 26 5 5 12 12 5 5 11 11 6 6 6 27 27 27 28 28 28 6 6 16 16 6 6 15 15 8 8 29 29 8 8 30 30 10 10 37 37 10 10 38 38 4 4 19 19 4 4 18 18 15 15 41 41 16 16 42 42 3 3 3 4 4 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 22 22 4 4 17 17 17 17 23 23 23 23 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 20 21 17 23 18 19 18 19 3 24 3 24 9 10 9 10 13 25 26 13 25 26 11 12 11 12 14 27 28 14 27 28 15 16 15 16 31 32 33 31 32 33 31 32 33 18 29 18 29 19 30 19 30 34 35 36 34 35 36 34 35 36 20 37 20 37 21 38 21 38 17 39 17 39 17 40 17 40 22 41 22 41 22 42 22 42 11 39 11 39 12 40 12 40 1 21 1 21 1 20 1 20 44 45 46 44 45 179.8564 0.1163 80.6084 -108.9923 6.3987 -171.9551 -162.3801 19.2661 -174.8238 5.8474 -6.0384 174.6329 172.0387 -6.2388 -6.1454 175.5771 115.4498 -8.2248 -124.4728 -66.2322 170.0933 53.8453 126.9063 -55.5683 -51.4207 126.1047 115.5234 -124.6078 -8.308 -66.0736 53.7952 170.095 125.0178 -57.7339 -53.4004 123.8479 177.5805 57.4306 -62.4197 -58.4749 -178.6248 61.5249 57.0753 -63.0746 177.0751 178.571 -3.4048 0.9271 178.9512 -177.9648 0.9269 -0.337 178.5547 -62.3312 177.7551 57.6201 177.4387 57.5251 -62.61 61.8522 -58.0615 -178.1965 178.5053 -2.9252 1.1464 179.7159 -178.041 0.8467 -0.6948 178.1928 -1.0642 177.0339 -179.1096 -1.0115 -0.1131 -179.3151 -179.0096 1.7884 -0.8799 179.0897 -179.4602 0.5094 -0.0125 179.5293 -178.8981 0.6436 -177.8203 4.0736 0.5731 -177.533 178.3526 -2.437 0.0013 179.2116 -179.6199 0.1283 0.4098 -179.8421 -179.9593 0.3085 0.5014 -179.2308 122.3767 -118.0209 1.7181 -58.3117 61.2907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:13,14,24,7,9,11,12,15,16,18,19,20,21,23,8,10,17,22,5,6,4,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1NC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s6;s8;s8;s7;s9;s10;s10;s4;s11s17;s12s17;s15;s16;s1s20s21;s3s4;s23;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.751528 0.000000 12.596014 3.473564 0.000000 12.146068 1.419217 2.293820 0.000000 6.459706 6.389862 6.493736 5.726195 0.000000 5.630126 7.235212 7.068257 6.567984 1.345819 0.000000 6.279622 7.068969 7.442352 6.463189 1.508588 2.515790 0.000000 7.921298 4.947170 5.124396 4.243958 1.482988 2.476634 2.513928 0.000000 6.390172 7.063577 6.598387 6.394559 2.513901 1.508829 3.922979 2.963872 0.000000 4.148160 8.674224 8.505676 8.026895 2.476756 1.482363 2.968594 3.854008 2.515337 0.000000 8.714461 4.073456 5.149635 3.751389 2.501617 3.393739 3.295468 1.403508 3.693122 4.727319 0.000000 8.696095 4.776717 4.114416 3.730391 2.503284 3.306017 3.408920 1.403811 3.518839 4.660759 2.426815 0.000000 6.749329 7.528834 7.444532 6.717317 2.510292 3.441865 1.528283 3.201872 4.758353 3.794726 4.233698 3.508845 0.000000 6.732559 7.663497 6.464827 6.774342 3.416278 2.508597 4.740414 3.745695 1.528251 3.228256 4.731220 3.747581 5.157180 0.000000 3.623092 9.308653 9.513658 8.841081 3.405216 2.501630 3.720786 4.734631 3.283734 1.407440 5.296405 5.757733 4.799841 4.254160 0.000000 3.684292 9.571629 9.025344 8.773157 3.293481 2.500102 3.501968 4.651104 3.418799 1.402075 5.742826 5.158496 3.788127 3.553526 2.432557 0.000000 10.697515 2.363435 2.883106 1.449914 4.279176 5.132058 5.079624 2.796284 5.059035 6.583842 2.418214 2.416349 5.431325 5.538824 7.409125 7.348683 0.000000 10.086364 2.680425 4.196339 2.483286 3.784047 4.648633 4.540181 2.427976 4.693283 6.047634 1.394471 2.803480 5.252042 5.541286 6.651902 7.011226 1.405148 0.000000 10.071608 3.668949 2.825520 2.453730 3.786705 4.587384 4.623083 2.430696 4.561282 5.997512 2.808009 1.394370 4.681805 4.728713 7.029177 6.539663 1.406564 2.442634 0.000000 2.347627 10.684032 10.842675 10.207325 4.656697 3.783098 4.717535 6.052521 4.530675 2.430943 6.649828 7.024484 5.619316 5.285193 1.391571 2.815281 8.768912 8.018540 8.335581 0.000000 2.435541 10.922288 10.417610 10.153803 4.580267 3.786818 4.550626 5.992399 4.634439 2.431548 7.020049 6.542573 4.779781 4.736510 2.815779 1.397548 8.723189 8.328009 7.928347 2.459316 0.000000 1.376625 11.400701 11.226394 10.777804 5.109448 4.255777 5.043874 6.561305 5.060630 2.773493 7.382330 7.334445 5.586530 5.460094 2.401221 2.401638 9.330323 8.744152 8.704906 1.405624 1.400956 0.000000 12.920140 2.361684 1.210717 1.455228 6.635179 7.307995 7.523707 5.179733 6.898098 8.780639 4.881943 4.417946 7.680091 7.018620 9.669494 9.445540 2.535792 3.700038 3.061114 11.034720 10.842549 11.543653 0.000000 14.267386 2.641655 2.403670 2.501589 7.988642 8.638118 8.875614 6.521971 8.147855 10.119445 6.033888 5.871624 9.100946 8.314675 10.927775 10.852401 3.801972 4.735479 4.528586 12.308582 12.246663 12.891785 1.493272 0.000000 5.329166 8.037058 8.475155 7.497970 2.164932 2.671069 1.110257 3.440497 4.167783 2.553379 4.121072 4.414677 2.170338 5.049290 3.028255 3.067365 6.097712 5.445603 5.672017 3.828979 3.865299 4.164978 8.557333 9.893404 0.000000 7.078800 6.582988 7.443383 6.150238 2.151216 3.306136 1.109969 2.659605 4.591232 3.876399 2.988857 3.676379 2.172024 5.561934 4.393498 4.558502 4.847385 4.142029 4.664316 5.406484 5.548416 5.891951 7.354631 8.621969 1.767968 0.000000 6.051071 7.772844 7.489591 7.235472 3.317593 2.152858 4.602930 3.893452 1.109850 2.647383 4.399034 4.587461 5.587252 2.171566 2.964416 3.663900 5.933530 5.416604 5.576427 4.112842 4.650668 4.806826 7.730831 8.893859 4.627529 5.231118 0.000000 7.402259 6.065503 5.783972 5.475159 2.676477 2.165856 4.170380 2.564394 1.110255 3.435091 2.994901 3.119267 5.067300 2.169989 4.090325 4.425355 4.198835 3.805495 3.910387 5.416246 5.680557 6.066839 5.975101 7.159474 4.607480 4.617233 1.767976 0.000000 8.379582 4.699632 6.161583 4.632999 2.710298 3.468742 3.317739 2.162437 3.881581 4.611032 1.089285 3.413793 4.538520 5.156768 4.895278 5.776896 3.406623 2.154233 3.897284 6.213410 6.942044 7.100818 5.806036 6.844954 3.912754 2.862755 4.358580 3.276359 0.000000 8.342702 5.759215 4.576173 4.604829 2.710823 3.312028 3.513787 2.161849 3.579835 4.486093 3.413488 1.089990 3.258014 3.428282 5.744146 4.692937 3.405882 3.893445 2.153926 6.904517 6.053716 7.009155 5.105238 6.591557 4.443532 4.041080 4.688683 3.474679 4.312500 0.000000 6.921955 8.209093 8.314466 7.465291 3.465865 4.379435 2.177447 4.160395 5.768886 4.515582 5.031580 4.503895 1.095431 6.205663 5.356883 4.408970 6.246322 6.017607 5.578388 6.000770 5.167597 5.895694 8.498032 9.888610 2.500036 2.510695 6.530543 6.095542 5.224189 4.282510 0.000000 7.767778 6.791037 6.573286 5.893210 2.782277 3.873257 2.182354 2.939888 4.981294 4.538333 3.965454 2.896358 1.096950 5.271995 5.622653 4.588954 4.704433 4.745378 3.888134 6.559036 5.693453 6.565334 6.823372 8.246572 3.093427 2.535546 5.933275 5.101888 4.493480 2.674055 1.769333 0.000000 6.214419 8.198689 7.706568 7.277191 2.779815 3.331806 2.180652 3.647996 4.575406 3.465549 4.866124 3.773203 1.095952 4.706209 4.627888 3.100929 5.972528 5.907423 5.038314 5.330196 4.064828 5.069743 8.091488 9.554800 2.540625 3.093313 5.391891 5.075088 5.218296 3.230672 1.769008 1.768863 0.000000 7.323957 7.198957 5.718061 6.168516 3.298165 2.784354 4.553476 3.387470 2.180709 3.692155 4.525080 3.024295 4.704637 1.096415 4.900101 3.850499 4.974746 5.208540 3.970628 5.960776 5.127074 6.028648 6.368860 7.733940 5.055854 5.361940 3.092974 2.534231 5.148564 2.521920 5.777160 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9.048835 8.794142 1.413813 1.415024 0.000000 13.249856 2.417711 1.265455 1.410073 6.807974 7.530185 7.690401 5.327367 7.163419 9.012922 5.003408 4.496278 7.695046 7.586341 9.974604 9.663577 2.569401 3.797562 3.096428 11.345589 11.073620 11.845176 0.000000 14.723124 2.693127 2.454235 2.484399 8.220984 8.988290 9.022172 6.724916 8.620178 10.476694 6.223061 5.986964 8.997696 9.074896 11.409447 11.143271 3.876277 4.896592 4.593515 12.790265 12.554530 13.316891 1.520912 0.000000 5.476068 8.126292 8.748592 7.615295 2.173971 2.671072 1.103050 3.483794 4.185834 2.548355 4.070014 4.606164 2.186186 5.138781 3.463579 2.628855 6.219566 5.444212 5.861995 4.216853 3.564384 4.257050 8.735249 10.083882 0.000000 7.183268 6.644965 7.836961 6.351206 2.158114 3.282528 1.109547 2.748675 4.567935 3.843671 2.738747 4.076478 2.166619 5.760504 4.708656 4.237682 5.043120 4.038072 5.054429 5.687978 5.308669 5.946143 7.602124 8.831546 1.771969 0.000000 6.296079 8.120107 7.537716 7.248146 3.283385 2.155883 4.564609 3.850759 1.109580 2.744715 4.742537 4.217666 5.759362 2.166263 2.747393 4.057524 5.971101 5.719430 5.297667 4.040605 5.030807 5.021486 7.906363 9.311383 4.591199 5.033437 0.000000 7.570165 6.509796 5.790732 5.537744 2.679072 2.176211 4.193738 2.563151 1.102935 3.485427 3.503011 2.605916 5.150854 2.186829 4.078481 4.592964 4.283939 4.251759 3.552957 5.449354 5.848104 6.203772 6.158260 7.588620 4.638113 4.603611 1.772121 0.000000 8.848899 4.750565 6.354978 4.618795 2.761171 3.871730 2.911359 2.181804 4.532298 4.991414 1.095875 3.423768 3.780277 5.876450 5.726679 5.779831 3.433832 2.157716 3.917311 6.963005 7.013319 7.529666 5.932189 7.047466 3.760516 2.215144 4.965510 4.054515 0.000000 8.331304 5.858338 4.660644 4.649169 2.763062 3.035003 3.967396 2.175264 2.962496 4.299920 3.419013 1.095370 4.085570 3.068801 5.481173 4.715850 3.429725 3.903551 2.157979 6.703314 6.088992 6.959819 5.164259 6.681161 4.720404 4.589800 4.050921 2.601631 4.336586 0.000000 7.323218 7.775483 8.647134 7.376930 3.530957 4.551798 2.200868 4.141449 5.976316 4.746542 4.478220 4.980609 1.105738 6.706748 5.888269 4.343437 6.171324 5.516132 5.932512 6.548917 5.198605 6.248083 8.512142 9.738993 2.526920 2.492121 6.667821 6.173048 4.326547 5.183274 0.000000 8.151652 6.250607 6.877535 5.706502 2.836556 4.059516 2.205614 2.855949 5.212726 4.775516 3.266168 3.426178 1.104885 5.891645 6.063697 4.652982 4.522258 4.099635 4.226324 7.010814 5.828758 6.908973 6.775078 8.032211 3.110229 2.537373 6.077631 5.154872 3.514708 3.740793 1.789334 0.000000 6.692239 7.830960 7.931682 7.113640 2.874002 3.611157 2.205307 3.598444 4.915948 3.828572 4.466925 4.074141 1.105515 5.318805 5.174396 3.259112 5.833520 5.515483 5.195835 5.890604 4.295676 5.523192 8.054802 9.419280 2.551738 3.097966 5.750497 5.222997 4.666193 3.932170 1.788861 1.784275 0.000000 7.084216 7.966701 6.349499 6.731260 3.611680 2.871339 4.913776 3.837712 2.205480 3.592333 5.191320 3.260999 5.319699 1.105522 4.486519 4.030061 5.547420 5.909011 4.297659 5.528522 5.158900 5.812964 7.071460 8.579393 5.211924 5.752685 3.097944 2.554841 5.887490 2.345167 6.382089 5.407157 4.860047 0.000000 7.343803 8.559032 6.885455 7.372480 4.552377 3.528761 5.973969 4.755067 2.199825 4.137601 5.917183 4.327126 6.707168 1.105388 4.504067 4.940718 6.272541 6.578560 5.186721 5.534345 5.894307 6.152497 7.625373 9.064944 6.161269 6.669943 2.493467 2.524011 6.520384 3.680502 7.750892 6.840466 6.381264 1.788097 0.000000 5.676379 9.326127 7.989045 8.198155 4.059662 2.834848 5.207278 4.782581 2.204835 2.849790 6.082234 4.651071 5.888529 1.104773 3.292857 3.380626 6.932597 7.030073 5.827678 4.117305 4.183242 4.501568 8.645058 10.143281 5.139279 6.074470 2.532982 3.109993 6.528029 3.897761 6.836520 6.275208 5.403673 1.785353 1.789522 0.000000 4.563056 9.588608 9.513793 8.898981 3.853153 2.759314 4.493384 4.977815 2.931880 2.183302 5.722173 5.764937 5.844534 3.818148 1.095911 3.429137 7.536967 6.959865 7.003271 2.159890 3.913055 3.424278 9.751909 11.141873 4.004526 4.916621 2.238079 3.771625 5.550018 5.638378 6.480864 6.501557 5.865271 4.697257 4.371381 3.557491 0.000000 4.642669 9.236736 8.822705 8.353383 3.050892 2.757213 3.010776 4.304312 3.936011 2.175215 5.488779 4.717185 3.109878 4.021779 3.426156 1.095284 6.968138 6.705774 6.083281 3.914912 2.168524 3.431387 9.168048 10.643692 2.662591 4.101567 4.561590 4.697192 5.659307 4.209437 3.737504 3.921815 2.372208 3.859311 5.117965 3.671998 4.339688 0.000000 11.189735 2.355524 4.854236 2.679305 4.718114 5.778267 5.114519 3.457863 5.996323 7.123133 2.173007 3.900545 5.528910 7.135112 7.916258 7.905066 2.179675 1.092781 3.442989 9.236814 9.232689 9.830249 4.054581 4.862638 6.100817 4.528114 6.519593 5.151187 2.479724 4.995863 6.092365 4.821473 6.344571 6.964971 7.538600 8.018898 7.638303 7.624029 0.000000 10.796648 4.160039 2.204576 2.731024 4.731850 5.267712 5.792234 3.466537 4.932167 6.669488 3.911986 2.178246 5.749702 5.090071 7.754058 7.174717 2.179720 3.440924 1.090287 9.055737 8.562228 9.412687 2.808153 4.308052 6.746471 6.066291 5.867404 4.121060 5.007520 2.490112 6.734996 4.994877 5.832786 4.407906 5.289095 6.083671 7.717143 6.628632 4.344937 0.000000 2.598050 11.953357 11.838232 11.260882 5.786079 4.734241 5.985320 7.134745 5.138656 3.470507 7.937665 7.915069 7.120576 5.554967 2.187899 3.913705 9.861917 9.259339 9.245495 1.094047 3.434746 2.166664 12.125984 13.547624 5.128854 6.503160 4.550470 6.123487 7.666399 7.627393 7.515980 8.010318 6.952371 6.366947 6.123459 4.845539 2.505600 5.008796 9.934641 9.918140 0.000000 2.748552 11.663556 11.281484 10.825588 5.278546 4.727653 4.962120 6.674164 5.766341 3.462655 7.762782 7.179532 5.111227 5.693217 3.915297 2.178473 9.425305 9.061112 8.560935 3.448678 1.098118 2.187375 11.652389 13.131531 4.160118 5.903612 6.039086 6.727639 7.738047 6.633266 5.326078 6.095950 4.413951 5.771552 6.673829 4.928393 5.011126 2.495013 9.914890 9.088230 4.343218 0.000000 0.989350 13.519190 13.224434 12.735515 6.993350 6.217853 6.712421 8.467120 7.054588 4.733534 9.461036 9.097265 7.173281 7.028142 4.420311 3.941893 11.307131 10.823138 10.504444 3.244873 2.542603 1.986778 13.590005 15.071037 5.731366 7.486611 6.967237 8.109735 9.280184 8.591296 7.293190 8.212366 6.641747 7.399988 7.839789 6.101775 5.369936 4.660952 11.606797 11.074417 3.569794 2.388645 0.000000 14.969323 2.575069 3.190857 2.780978 8.457015 9.212108 9.259818 6.964938 8.808797 10.709604 6.301801 6.390938 9.384852 9.396367 11.543192 11.482987 4.143418 4.936486 5.057012 12.940858 12.890188 13.563235 2.179528 1.102807 10.300895 8.965545 9.394957 7.739382 7.017538 7.173869 10.104662 8.460509 9.893364 9.016587 9.349283 10.478337 11.183315 11.067313 4.710270 4.936505 13.636634 13.532429 15.375502 0.000000 15.107494 2.710276 3.172646 2.806520 8.539826 9.430244 9.180596 7.051339 9.220793 10.894138 6.475081 6.378581 9.009678 9.705950 11.895563 11.469554 4.210141 5.129380 5.007187 13.256092 12.875606 13.707178 2.184061 1.104887 10.269134 8.947343 9.963949 8.227153 7.251803 7.100898 9.659890 7.985520 9.466282 9.149670 9.794718 10.744139 11.692199 10.901680 5.008672 4.779798 14.053549 13.393207 15.406632 1.775764 0.000000 15.309080 3.780619 2.545986 3.385252 8.926551 9.595921 9.815293 7.450985 9.108961 11.079258 7.091413 6.566451 9.766198 9.409474 12.011033 11.731318 4.682436 5.821236 5.165025 13.387153 13.137121 13.906928 2.128808 1.099966 10.863371 9.706379 9.805683 8.083978 7.971038 7.132391 10.553820 8.808765 10.098202 8.879790 9.303600 10.483746 11.744176 11.218800 5.879232 4.671138 14.143257 13.700824 15.649967 1.805142 1.797280 0.000000 13.222346 0.999697 4.089759 1.969934 6.609898 7.717577 6.957428 5.204560 7.861687 9.107850 4.265566 5.062612 6.878118 8.696167 10.081290 9.690802 2.761309 2.949129 4.028742 11.401387 11.059886 11.847327 2.952888 3.180224 8.036366 6.512217 8.558807 6.955751 4.810100 6.034588 7.385583 5.900008 7.567689 8.263438 9.030772 9.646975 9.905917 9.187383 2.547830 4.445684 12.188103 11.601890 13.533118 3.252772 2.854943 4.255587 0.000000 0.6834071 0.0848056 0.0805256 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= 264 264 264 264 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14740 LenP2D= 45735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.78D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1054.36361040801 -1054.31850561618 0.045104791825 -1054.70235291330 -0.383847297112 -1054.74414360545 -0.041790692149 -1054.89088777243 -0.146744166982 -1054.89500651858 -0.004118746153 -1054.89634237682 -0.001335858241 -1054.89655341829 -0.000211041465 -1054.89656961596 -0.000016197676 -1054.89666985167 -0.000100235709 -1054.89667827240 -0.000008420728 -1054.89667262597 0.000005646431 -1054.89667975564 -0.000007129668 -1054.89667994014 -0.000000184502 -1054.89667994216 -0.000000002021 -1054.89667994230 -0.000000000146 -1054.89667994233 -0.000000000031 -1054.89667994233 0.000000000000 -1054.89667994 18 1.050770254310e+03 -6.373029009939e+03 2.310550156386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. -4.69152172e-01 8.38309249e-01 -1.96850545e-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 43 44 45 46 47 8 8 8 7 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 1 1 1 0.026001016 0.000914878 -0.000240697 -0.018290171 0.039594588 0.008469823 0.021378880 -0.056779351 -0.039402028 0.005954652 -0.023601915 0.005347923 -0.005783771 0.013994382 -0.002211735 0.005705324 -0.009024028 0.010624429 0.009770262 0.008474979 0.006680797 0.010003303 -0.002903721 0.000683926 -0.009085490 0.001227626 0.011337877 -0.008924708 0.002003992 -0.002047419 0.001531571 0.002453412 0.001258151 0.001110357 -0.003068228 -0.001854580 -0.001338009 0.003209254 -0.007373531 0.000026351 -0.008009959 -0.001716049 -0.002861867 0.000055720 0.005495917 -0.001743052 -0.002292858 -0.005674921 -0.009966233 -0.001824933 -0.011720055 -0.008781032 0.005622229 0.007007253 -0.005287132 -0.006265617 -0.010761989 0.001092099 0.000293181 0.000712539 -0.000654331 0.000331473 0.001134390 0.000229140 0.001381491 0.003274178 -0.008666306 0.050089919 0.019432917 -0.014641032 -0.001891783 0.014233492 -0.001857844 -0.002182264 -0.001574293 -0.001448612 -0.001008252 -0.001494523 0.001281513 -0.000479903 -0.001825782 0.001470655 -0.000430449 -0.002777976 0.002464015 0.001756463 0.003002528 0.001833697 -0.001514378 -0.002349655 0.002220505 0.005768313 -0.003251457 -0.005211121 -0.000516289 -0.001435644 0.003739694 -0.004500276 -0.000803076 -0.003595390 0.001729436 -0.003681888 -0.002001992 -0.005657672 0.003073865 0.005617236 -0.001071655 -0.001565093 -0.002446789 0.001190270 0.002715311 -0.002367472 -0.001015771 -0.002369572 -0.001518613 0.000240891 0.000636932 0.000804218 0.002757615 0.001743794 0.003469034 0.001238097 0.002307060 0.005274324 -0.002466913 -0.006860217 0.000590029 -0.000326086 -0.000844614 0.000762485 0.000845110 -0.000783609 -0.000793369 0.003422319 -0.002125807 0.003374774 -0.001151237 -0.003623225 0.001559200 -0.010612103 0.011196333 0.056779351 0.010146051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.91890491703 -1054.91892975150 -0.000024834464 -1054.91892885754 0.000000893953 -1054.91892994372 -0.000001086175 -1054.91892999541 -0.000000051687 -1054.91893000776 -0.000000012355 -1054.91893000873 -0.000000000968 -1054.91893000883 -0.000000000100 -1054.91893000883 0.000000000002 -1054.91893001 9 1.049610760953e+03 -6.305106344783e+03 2.277023793937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.833059 -18.793885 -18.747417 -14.096016 -10.015860 -9.968847 -9.959413 -9.912818 -9.910911 -9.910652 -9.909866 -9.908262 -9.907960 -9.906877 -9.905217 -9.904886 -9.904687 -9.904234 -9.904208 -9.904123 -9.892202 -9.889848 -9.881014 -9.877212 -1.022484 -0.970879 -0.952741 -0.822876 -0.783439 -0.774336 -0.739992 -0.705056 -0.691417 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1.049610760953D+03 PT8137.500S 2017-10-20T13:52:07.000+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 43 44 45 46 47 O O O N 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 H H H -0.430961 -0.401311 -0.202507 -0.195723 0.142915 0.140803 -0.523081 0.334188 -0.522119 0.324430 -0.399340 -0.413967 -0.720755 -0.720804 -0.382792 -0.374304 0.377204 -0.398625 -0.359431 -0.365779 -0.434815 0.297668 0.218938 -0.781185 0.232860 0.216878 0.217786 0.231519 0.249465 0.246767 0.223468 0.238240 0.225179 0.231376 0.225202 0.234870 0.248746 0.243844 0.270696 0.286015 0.255684 0.228326 0.352523 0.267858 0.242719 0.250412 0.370917 0.00000 -9.96885 -9.95941 -9.91282 -9.91091 -9.91065 -9.90987 -9.90826 -9.90796 -9.90688 -9.90522 -9.90489 -9.90469 -9.90423 -9.90421 -9.90412 -9.89220 -9.88985 -9.88101 -9.87721 -1.02248 -0.97088 -0.95274 -0.82288 -0.78344 -0.77434 -0.73999 -0.70506 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0.08423 0.16194 1.17434 0.81387 0.74686 0.48098 0.90839 0.78442 0.90810 -0.12861 0.23718 -0.25929 1.17438 0.81398 0.74955 0.56693 0.91774 0.89477 0.80042 0.07202 0.18672 0.22523 1.17439 0.81390 0.75124 0.57273 0.92401 0.88756 0.79792 0.06846 0.17586 0.22246 1.17427 0.81434 0.72593 0.68636 0.92294 0.91676 0.85692 0.23280 0.22805 0.13294 1.17427 0.81434 0.72588 0.68700 0.92476 0.87029 0.90241 0.23180 0.15458 0.20375 1.17440 0.81400 0.75151 0.55813 0.91705 0.75618 0.93441 0.06186 0.24363 0.18018 1.17440 0.81395 0.75313 0.54867 0.91815 0.75805 0.92994 0.07437 0.23952 0.15485 1.17439 0.81405 0.76305 0.34497 0.78749 0.93226 0.85322 -0.12535 -0.05574 0.10146 1.17433 0.81405 0.74504 0.56279 0.92721 0.88961 0.81200 0.12388 0.17317 0.21641 1.17435 0.81402 0.74985 0.56348 0.92297 0.90332 0.79761 0.06211 0.16439 0.21364 1.17434 0.81411 0.74829 0.54595 0.92809 0.78679 0.91478 0.09158 0.25163 0.10313 1.17432 0.81413 0.74291 0.53694 0.91762 0.80842 0.90942 0.10432 0.28506 0.10873 1.17448 0.81404 0.77526 0.32791 0.75347 0.80694 0.96305 -0.01319 0.19821 -0.07880 1.17459 0.81414 0.79828 0.24194 0.90317 0.82002 0.74353 0.06658 0.07629 0.15457 1.17419 0.81430 0.72656 0.71106 0.85320 0.95042 0.93473 0.14627 0.22402 0.21631 0.51402 0.23882 0.51478 0.27294 0.51433 0.27128 0.51422 0.23680 0.51681 0.25035 0.51618 0.24020 0.51155 0.27229 0.51048 0.25862 0.51229 0.27628 0.51230 0.27641 0.51134 0.26929 0.51033 0.25799 0.51663 0.24868 0.51646 0.24221 0.51256 0.22137 0.50636 0.19070 0.51147 0.23901 0.51351 0.26692 0.48505 0.16165 0.50306 0.23739 0.50501 0.26823 0.50554 0.24491 0.47990 0.15471 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 43 44 45 46 47 O O O N 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 H H H -0.434713 -0.373913 -0.257946 -0.188705 0.156562 0.153657 -0.540181 0.349928 -0.540024 0.333758 -0.401732 -0.388533 -0.691316 -0.689080 -0.391334 -0.365037 0.410199 -0.438502 -0.365742 -0.358691 -0.401873 0.278654 0.206888 -0.751071 0.247160 0.212276 0.214386 0.248976 0.232847 0.243618 0.216161 0.230902 0.211435 0.211283 0.219368 0.231679 0.234693 0.241322 0.266074 0.302933 0.249518 0.219570 0.353300 0.259544 0.226763 0.249549 0.365391 0.00000 -2.06778639e-01 1.36684768e+00 -8.10472576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5256 3.4742 -2.0600 4.0731 -126.8029 -143.6947 -137.1488 -17.1326 -8.8196 -3.3012 9.0792 -7.8126 -1.2666 -17.1326 -8.8196 -3.3012 -117.0300 52.4248 20.6333 -5.7135 106.9939 -119.7570 44.8513 1.0274 8.1868 16.9676 -13105.2816 -1538.8126 -807.7726 -233.0225 -712.5216 25.0162 119.6071 -44.8021 124.2644 -2819.0818 -2345.0347 -399.2326 -95.9323 -11.9813 37.8826 0 -1054.91893 5.504E-9 2.983E-5 6.750173,-5.8084702,-0.9417027,-12.7376776,-6.5571328,-2.4543272 C01 [X(C20H23N1O3)] -0.2067786 1.3668477 -0.8104726 @ 0.000009328 0.000004917 -0.000020459 -0.000064375 0.000058923 0.000008162 0.000024697 -0.000086762 0.000008076 0.000003618 0.000089017 0.000000294 0.000063874 0.000065657 0.000040910 -0.000096624 -0.000002531 0.000044875 -0.000003890 -0.000016831 -0.000044232 -0.000046109 -0.000002295 -0.000022688 0.000022768 -0.000032717 -0.000053700 0.000084760 -0.000009303 -0.000005288 0.000015149 0.000011276 0.000006621 0.000010298 -0.000060874 0.000023067 0.000018869 -0.000008475 0.000044093 -0.000022879 0.000038946 0.000015468 -0.000004056 0.000007909 0.000016144 -0.000010202 0.000008390 -0.000022094 0.000132314 -0.000044368 -0.000005940 -0.000031879 0.000024686 -0.000008750 -0.000029346 -0.000027424 -0.000037365 -0.000016035 0.000001704 0.000017462 -0.000016808 0.000000022 -0.000000776 0.000023519 -0.000000330 -0.000016251 -0.000111296 -0.000006394 -0.000021148 0.000050749 0.000022553 -0.000028425 0.000000447 0.000003803 -0.000002348 0.000013197 0.000011772 0.000002947 -0.000011700 0.000008811 0.000013363 -0.000012594 -0.000001703 0.000006156 0.000004951 -0.000005254 0.000005254 0.000015960 0.000008406 -0.000000023 -0.000001821 0.000015263 -0.000011670 -0.000021197 -0.000002747 -0.000006117 0.000014295 -0.000019416 -0.000019546 -0.000022127 0.000001982 -0.000018557 0.000001721 -0.000014405 0.000013133 0.000020404 -0.000006818 -0.000000453 0.000000073 0.000006878 0.000000078 -0.000010778 0.000004225 -0.000007637 -0.000013985 -0.000007794 0.000007884 0.000000326 0.000008258 0.000013879 0.000013442 0.000003804 -0.000000104 0.000017757 0.000001572 -0.000013621 -0.000003589 -0.000000789 0.000019898 -0.000012562 -0.000001167 0.000008454 0.000002228 0.000007571 0.000022256 -0.000012731 -0.000028624 0.000013462 0.000011838 -0.000029321 0.000015258 302.2188999999998 AuxInfo=1/0/N:13,14,24,7,9,11,12,15,16,18,19,20,21,23,8,10,17,22,5,6,4,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1NC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s6;s8;s8;s7;s9;s10;s10;s4;s11s17;s12s17;s15;s16;s1s20s21;s3s4;s23;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000191245 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:13,14,24,7,9,11,12,15,16,18,19,20,21,23,8,10,17,22,5,6,4,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1NC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s6;s8;s8;s7;s9;s10;s10;s4;s11s17;s12s17;s15;s16;s1s20s21;s3s4;s23;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23641.inp" -scrdir="/scratch/" chk=000191245-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 000191245 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000275 0.000060 0.050862 0.013626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.452715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.5528708456 286 668 286 87 87 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 47 47 47 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 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:13,14,24,7,9,11,12,15,16,18,19,20,21,23,8,10,17,22,5,6,4,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1NC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s6;s8;s8;s7;s9;s10;s10;s4;s11s17;s12s17;s15;s16;s1s20s21;s3s4;s23;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.148783 0.000000 12.901911 3.596487 0.000000 12.386430 1.456189 2.328831 0.000000 6.632231 6.530341 6.719586 5.805890 0.000000 5.762056 7.519895 7.267483 6.678623 1.380457 0.000000 6.464286 7.067851 7.750588 6.554265 1.530258 2.558964 0.000000 8.106546 5.076452 5.322429 4.306416 1.500340 2.526635 2.548248 0.000000 6.509950 7.486997 6.751018 6.519375 2.561436 1.529906 3.981732 3.028630 0.000000 4.261335 8.960885 8.720830 8.152149 2.525878 1.501468 3.021163 3.918435 2.547703 0.000000 9.061981 4.152775 5.330020 3.754186 2.545981 3.661647 3.089742 1.421300 4.128427 4.977273 0.000000 8.788366 4.876600 4.232851 3.770932 2.554530 3.191093 3.701615 1.422030 3.226612 4.605462 2.422653 0.000000 7.128949 7.169432 7.737399 6.618240 2.579427 3.634549 1.551370 3.164512 4.987798 4.040610 3.732502 3.928431 0.000000 6.584000 8.327994 6.932691 7.176801 3.635547 2.577576 4.985135 4.049288 1.551372 3.159813 5.318687 3.768331 5.680258 0.000000 3.699134 9.854665 9.697601 9.111999 3.651755 2.547639 4.101027 4.971251 3.102796 1.424391 5.862828 5.729022 5.295365 3.755480 0.000000 3.752238 9.663869 9.331007 8.819724 3.197000 2.550407 3.243793 4.605647 3.682321 1.421012 5.733252 5.169017 3.776197 3.888431 2.430768 0.000000 10.954003 2.440526 2.967352 1.436087 4.370846 5.260130 5.174974 2.870934 5.206174 6.725329 2.450772 2.444295 5.343941 5.953316 7.704883 7.400401 0.000000 10.430586 2.749110 4.349912 2.462513 3.847225 4.888154 4.422264 2.472946 5.086592 6.283029 1.408006 2.808321 4.809341 6.139797 7.168358 7.029512 1.420404 0.000000 10.193664 3.768933 2.889762 2.495458 3.857924 4.548768 4.875829 2.481177 4.387543 5.994108 2.821722 1.408358 4.962330 4.850468 7.064132 6.574076 1.422247 2.452472 0.000000 2.404309 11.213593 11.045057 10.479142 4.880532 3.848444 5.062266 6.277839 4.429988 2.474454 7.167399 7.028143 6.116247 4.824288 1.407757 2.819791 9.062003 8.505218 8.391861 0.000000 2.480289 11.049610 10.723607 10.227594 4.551575 3.852087 4.397163 5.993978 4.856512 2.473217 7.066099 6.578115 4.855168 4.926078 2.817262 1.411378 8.806131 8.392465 7.982705 2.450772 0.000000 1.407225 11.758570 11.510077 10.982708 5.244544 4.356456 5.184037 6.709699 5.158026 2.855417 7.691723 7.390311 5.928824 5.324048 2.438021 2.442270 9.551181 9.048836 8.794143 1.413813 1.415024 0.000000 13.249856 2.417711 1.265455 1.410073 6.807975 7.530185 7.690401 5.327367 7.163419 9.012923 5.003409 4.496278 7.695047 7.586341 9.974605 9.663578 2.569401 3.797562 3.096428 11.345589 11.073621 11.845176 0.000000 14.723123 2.693127 2.454234 2.484398 8.220984 8.988290 9.022171 6.724916 8.620177 10.476694 6.223061 5.986964 8.997696 9.074896 11.409447 11.143271 3.876277 4.896592 4.593515 12.790266 12.554531 13.316891 1.520912 0.000000 5.476068 8.126292 8.748592 7.615296 2.173972 2.671072 1.103050 3.483794 4.185834 2.548355 4.070014 4.606165 2.186186 5.138781 3.463579 2.628855 6.219567 5.444213 5.861995 4.216853 3.564384 4.257050 8.735250 10.083882 0.000000 7.183267 6.644966 7.836961 6.351207 2.158114 3.282528 1.109547 2.748675 4.567934 3.843671 2.738748 4.076478 2.166619 5.760504 4.708655 4.237681 5.043120 4.038072 5.054429 5.687977 5.308669 5.946143 7.602124 8.831547 1.771969 0.000000 6.296079 8.120108 7.537717 7.248147 3.283385 2.155884 4.564609 3.850759 1.109580 2.744716 4.742537 4.217667 5.759363 2.166264 2.747393 4.057524 5.971101 5.719430 5.297667 4.040606 5.030807 5.021487 7.906363 9.311384 4.591200 5.033437 0.000000 7.570164 6.509797 5.790732 5.537745 2.679071 2.176211 4.193738 2.563151 1.102934 3.485427 3.503011 2.605917 5.150855 2.186830 4.078481 4.592964 4.283939 4.251759 3.552958 5.449354 5.848104 6.203772 6.158260 7.588621 4.638114 4.603610 1.772121 0.000000 8.848899 4.750564 6.354977 4.618795 2.761171 3.871730 2.911358 2.181804 4.532298 4.991414 1.095875 3.423768 3.780277 5.876451 5.726679 5.779831 3.433832 2.157717 3.917311 6.963005 7.013319 7.529666 5.932189 7.047466 3.760517 2.215144 4.965510 4.054514 0.000000 8.331304 5.858338 4.660644 4.649169 2.763062 3.035003 3.967397 2.175264 2.962496 4.299920 3.419014 1.095370 4.085571 3.068802 5.481174 4.715850 3.429724 3.903551 2.157979 6.703315 6.088993 6.959820 5.164259 6.681160 4.720405 4.589801 4.050921 2.601631 4.336586 0.000000 7.323218 7.775483 8.647134 7.376931 3.530958 4.551799 2.200869 4.141449 5.976317 4.746543 4.478220 4.980610 1.105738 6.706748 5.888270 4.343437 6.171324 5.516133 5.932512 6.548917 5.198605 6.248084 8.512142 9.738993 2.526921 2.492122 6.667822 6.173048 4.326548 5.183275 0.000000 8.151652 6.250607 6.877534 5.706502 2.836557 4.059516 2.205615 2.855949 5.212727 4.775517 3.266169 3.426178 1.104885 5.891646 6.063698 4.652983 4.522258 4.099635 4.226324 7.010814 5.828759 6.908974 6.775078 8.032210 3.110229 2.537374 6.077632 5.154872 3.514708 3.740794 1.789334 0.000000 6.692239 7.830959 7.931682 7.113640 2.874002 3.611157 2.205307 3.598443 4.915948 3.828572 4.466925 4.074141 1.105514 5.318806 5.174396 3.259112 5.833520 5.515483 5.195835 5.890604 4.295676 5.523192 8.054802 9.419280 2.551737 3.097966 5.750497 5.222998 4.666192 3.932171 1.788860 1.784275 0.000000 7.084216 7.966701 6.349499 6.731260 3.611680 2.871340 4.913776 3.837712 2.205480 3.592333 5.191321 3.261000 5.319700 1.105522 4.486519 4.030061 5.547420 5.909011 4.297660 5.528522 5.158901 5.812965 7.071460 8.579393 5.211924 5.752685 3.097944 2.554841 5.887490 2.345167 6.382090 5.407158 4.860048 0.000000 7.343803 8.559032 6.885455 7.372480 4.552376 3.528760 5.973968 4.755067 2.199825 4.137600 5.917183 4.327127 6.707168 1.105387 4.504067 4.940718 6.272541 6.578560 5.186721 5.534345 5.894306 6.152496 7.625373 9.064944 6.161268 6.669943 2.493467 2.524011 6.520383 3.680502 7.750891 6.840466 6.381264 1.788096 0.000000 5.676379 9.326127 7.989045 8.198155 4.059661 2.834848 5.207277 4.782581 2.204835 2.849789 6.082234 4.651071 5.888529 1.104772 3.292856 3.380626 6.932597 7.030073 5.827679 4.117305 4.183243 4.501568 8.645058 10.143281 5.139279 6.074470 2.532982 3.109993 6.528029 3.897761 6.836521 6.275209 5.403673 1.785353 1.789522 0.000000 4.563056 9.588608 9.513793 8.898982 3.853153 2.759314 4.493383 4.977815 2.931880 2.183302 5.722173 5.764937 5.844534 3.818147 1.095911 3.429136 7.536968 6.959865 7.003272 2.159890 3.913054 3.424278 9.751910 11.141873 4.004526 4.916621 2.238079 3.771624 5.550018 5.638378 6.480864 6.501557 5.865271 4.697257 4.371381 3.557491 0.000000 4.642668 9.236736 8.822706 8.353383 3.050891 2.757213 3.010777 4.304312 3.936011 2.175215 5.488779 4.717185 3.109879 4.021779 3.426156 1.095283 6.968138 6.705774 6.083281 3.914912 2.168525 3.431387 9.168049 10.643692 2.662591 4.101567 4.561590 4.697192 5.659307 4.209437 3.737505 3.921816 2.372209 3.859312 5.117964 3.671998 4.339687 0.000000 11.189734 2.355524 4.854236 2.679305 4.718114 5.778266 5.114518 3.457863 5.996323 7.123134 2.173006 3.900544 5.528910 7.135112 7.916257 7.905066 2.179675 1.092781 3.442989 9.236813 9.232689 9.830249 4.054582 4.862639 6.100817 4.528114 6.519593 5.151186 2.479723 4.995863 6.092365 4.821473 6.344571 6.964971 7.538600 8.018898 7.638303 7.624029 0.000000 10.796648 4.160038 2.204576 2.731024 4.731850 5.267712 5.792234 3.466537 4.932167 6.669489 3.911986 2.178246 5.749703 5.090072 7.754058 7.174717 2.179719 3.440924 1.090287 9.055738 8.562229 9.412688 2.808153 4.308052 6.746471 6.066292 5.867404 4.121061 5.007520 2.490112 6.734996 4.994877 5.832787 4.407906 5.289095 6.083671 7.717143 6.628632 4.344937 0.000000 2.598050 11.953356 11.838232 11.260882 5.786079 4.734241 5.985320 7.134745 5.138656 3.470506 7.937665 7.915069 7.120576 5.554966 2.187899 3.913705 9.861916 9.259339 9.245495 1.094047 3.434746 2.166664 12.125984 13.547623 5.128853 6.503159 4.550470 6.123486 7.666399 7.627392 7.515980 8.010318 6.952370 6.366947 6.123459 4.845539 2.505599 5.008795 9.934640 9.918140 0.000000 2.748552 11.663556 11.281484 10.825589 5.278547 4.727653 4.962121 6.674164 5.766341 3.462655 7.762783 7.179533 5.111227 5.693217 3.915298 2.178473 9.425305 9.061112 8.560936 3.448678 1.098118 2.187375 11.652390 13.131532 4.160118 5.903612 6.039087 6.727639 7.738047 6.633266 5.326078 6.095951 4.413951 5.771553 6.673829 4.928393 5.011125 2.495013 9.914890 9.088230 4.343218 0.000000 0.989350 13.519189 13.224433 12.735515 6.993350 6.217852 6.712421 8.467119 7.054587 4.733534 9.461036 9.097265 7.173280 7.028142 4.420311 3.941892 11.307130 10.823138 10.504444 3.244872 2.542602 1.986777 13.590005 15.071036 5.731365 7.486610 6.967237 8.109735 9.280184 8.591296 7.293190 8.212367 6.641747 7.399988 7.839788 6.101775 5.369935 4.660951 11.606796 11.074417 3.569794 2.388645 0.000000 14.969323 2.575070 3.190857 2.780978 8.457015 9.212108 9.259818 6.964939 8.808797 10.709605 6.301801 6.390938 9.384853 9.396369 11.543193 11.482987 4.143419 4.936486 5.057012 12.940859 12.890189 13.563236 2.179528 1.102808 10.300896 8.965545 9.394958 7.739383 7.017538 7.173869 10.104663 8.460510 9.893364 9.016588 9.349283 10.478338 11.183316 11.067314 4.710271 4.936505 13.636634 13.532430 15.375502 0.000000 15.107494 2.710276 3.172646 2.806520 8.539827 9.430244 9.180596 7.051340 9.220793 10.894139 6.475081 6.378581 9.009678 9.705951 11.895564 11.469554 4.210142 5.129380 5.007187 13.256093 12.875607 13.707179 2.184061 1.104887 10.269135 8.947344 9.963950 8.227153 7.251803 7.100899 9.659890 7.985520 9.466282 9.149671 9.794718 10.744140 11.692199 10.901681 5.008673 4.779798 14.053549 13.393207 15.406632 1.775764 0.000000 15.309080 3.780620 2.545986 3.385252 8.926551 9.595921 9.815292 7.450986 9.108961 11.079258 7.091413 6.566451 9.766198 9.409475 12.011034 11.731319 4.682436 5.821236 5.165025 13.387153 13.137121 13.906928 2.128808 1.099966 10.863372 9.706379 9.805684 8.083979 7.971038 7.132391 10.553821 8.808765 10.098202 8.879790 9.303601 10.483746 11.744177 11.218801 5.879233 4.671138 14.143257 13.700824 15.649967 1.805142 1.797281 0.000000 13.222346 0.999698 4.089759 1.969935 6.609898 7.717577 6.957428 5.204561 7.861688 9.107851 4.265566 5.062612 6.878118 8.696168 10.081291 9.690802 2.761310 2.949129 4.028742 11.401388 11.059887 11.847328 2.952888 3.180225 8.036367 6.512218 8.558808 6.955752 4.810100 6.034588 7.385583 5.900008 7.567688 8.263439 9.030772 9.646975 9.905917 9.187384 2.547831 4.445684 12.188103 11.601891 13.533118 3.252772 2.854943 4.255587 0.000000 C20H23NO3 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 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:13,14,24,7,9,11,12,15,16,18,19,20,21,23,8,10,17,22,5,6,4,3,1,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1NC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s6;s8;s8;s7;s9;s10;s10;s4;s11s17;s12s17;s15;s16;s1s20s21;s3s4;s23;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6834071 0.0848056 0.0805256 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= 18145 NPrTT= 92379 LenC2= 14740 LenP2D= 45735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.78D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1054.39719365551 -1054.00352826895 0.393665386560 -1054.53348927245 -0.529961003499 -1054.79570379994 -0.262214527491 -1054.90347821037 -0.107774410430 -1054.91445183873 -0.010973628353 -1054.91859569850 -0.004143859777 -1054.91891403090 -0.000318332400 -1054.91896921079 -0.000055179892 -1054.91897162607 -0.000002415277 -1054.91891260018 0.000059025896 -1054.91891948082 -0.000006880644 -1054.91891332439 0.000006156428 -1054.91892080687 -0.000007482477 -1054.91892107235 -0.000000265483 -1054.91892107590 -0.000000003547 -1054.91892107600 -0.000000000106 -1054.91892107604 -0.000000000040 -1054.91892107606 -0.000000000020 -1054.91892108 19 1.049610723253e+03 -6.305106236377e+03 2.277023721202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 8.53D+02 2.04D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.54D+02 2.65D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.50D-01 5.79D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.72D-04 1.18D-03. 87 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.69D-08 1.11D-05. 10 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.27D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.59D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 664 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.447 2.367 194.578 0.226 5.172 175.186 655.941 13.055 369.249 -2.318 35.191 360.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7381.800S 2017-10-20T14:23:05.000+02:00 -18.83306 -18.79389 -18.74742 -14.09602 -10.01586 -9.96884 -9.95942 -9.91282 -9.91090 -9.91066 -9.90987 -9.90826 -9.90797 -9.90688 -9.90521 -9.90489 -9.90467 -9.90423 -9.90421 -9.90412 -9.89220 -9.88985 -9.88101 -9.87721 -1.02248 -0.97088 -0.95274 -0.82288 -0.78344 -0.77434 -0.73999 -0.70506 -0.69142 -0.67996 -0.67856 -0.66936 -0.65903 -0.63187 -0.58719 -0.57233 -0.56635 -0.55485 -0.54501 -0.53248 -0.52118 -0.50335 -0.49363 -0.48387 -0.43939 -0.43578 -0.42999 -0.42396 -0.41141 -0.40411 -0.40106 -0.39787 -0.38688 -0.38375 -0.38167 -0.37585 -0.37269 -0.36779 -0.36606 -0.35583 -0.35203 -0.34721 -0.33775 -0.33453 -0.33098 -0.32375 -0.32072 -0.31694 -0.31059 -0.30211 -0.29562 -0.29422 -0.28893 -0.28662 -0.28457 -0.27331 -0.26066 -0.22990 -0.22854 -0.21750 -0.21262 -0.20130 -0.17754 -0.06227 -0.04205 -0.03934 -0.03687 -0.02198 -0.01287 0.01059 0.03088 0.04047 0.07869 0.08153 0.09010 0.09750 0.10075 0.10381 0.10659 0.11341 0.11774 0.12923 0.13575 0.13963 0.14769 0.14866 0.15243 0.15496 0.15730 0.16083 0.16788 0.17410 0.17851 0.17936 0.18104 0.18343 0.18572 0.18940 0.19270 0.19629 0.20406 0.20738 0.20865 0.21558 0.22255 0.23186 0.23830 0.24798 0.25000 0.25100 0.26056 0.26583 0.26816 0.26960 0.28229 0.28618 0.28979 0.29723 0.30078 0.30562 0.31115 0.31735 0.32202 0.32934 0.33329 0.33669 0.33965 0.34518 0.35095 0.35447 0.36149 0.36577 0.37235 0.37384 0.37689 0.38250 0.38546 0.39339 0.40241 0.40699 0.40838 0.41765 0.42166 0.42451 0.43078 0.43511 0.43917 0.45015 0.45661 0.46443 0.46883 0.47274 0.47911 0.48301 0.49152 0.49669 0.50950 0.52089 0.53129 0.53416 0.55211 0.56247 0.57332 0.57820 0.58377 0.59062 0.60082 0.60597 0.62531 0.62590 0.62953 0.63739 0.64927 0.65270 0.65933 0.68420 0.69163 0.70792 0.71645 0.73086 0.73509 0.74178 0.75348 0.77330 0.77831 0.79181 0.80232 0.83351 0.85103 0.85646 0.86652 0.87542 0.89183 0.89979 0.91550 0.91926 0.93223 0.94274 0.95441 0.96658 0.97794 0.99225 1.00492 1.00809 1.01850 1.04729 1.05126 1.06134 1.06876 1.07108 1.08091 1.10032 1.10118 1.11169 1.11612 1.12220 1.13426 1.14655 1.17865 1.18888 1.19475 1.20381 1.21829 1.22724 1.26152 1.26710 1.29483 1.32719 1.38337 1.39416 1.40274 1.40612 1.43021 1.47379 1.49187 1.60836 1.67636 1.72051 22.29492 22.38863 22.40580 22.50931 22.56728 22.57381 22.57865 22.59860 22.60385 22.60592 22.61399 22.64484 22.65614 22.68458 22.69859 22.70208 22.73336 22.78246 22.79343 22.80268 31.46459 41.42709 41.51817 41.53625 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 43 44 45 46 47 O O O N 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 H H H -0.434697 -0.373884 -0.257996 -0.188793 0.156697 0.153661 -0.540088 0.349772 -0.540203 0.333413 -0.401728 -0.388451 -0.691369 -0.689004 -0.391085 -0.364916 0.410068 -0.438274 -0.366007 -0.358660 -0.401865 0.278626 0.207112 -0.751050 0.247137 0.212248 0.214430 0.249005 0.232894 0.243589 0.216154 0.230925 0.211434 0.211270 0.219357 0.231674 0.234673 0.241271 0.266053 0.302992 0.249508 0.219566 0.353310 0.259531 0.226757 0.249544 0.365398 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 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.081387 -0.008486 -0.257996 -0.188793 0.156697 0.153661 -0.080703 0.349772 -0.076768 0.333413 -0.168834 -0.144862 -0.032856 -0.026703 -0.156412 -0.123645 0.410068 -0.172221 -0.063015 -0.109151 -0.182299 0.278626 0.207112 -0.015218 0.00000 -2.44388401e-01 -1.53561450e+00 3.86772725e-01 4.17447286e+02 2.36690447e+00 1.94578221e+02 2.26103927e-01 5.17193241e+00 1.75186353e+02 -12.1581 -4.7347 -3.8430 -0.0005 0.0006 0.0010 22.2094 24.1918 30.9022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1736 23.9297 30.8638 43.1147 58.9632 61.5934 73.7012 84.8311 88.5880 111.3420 129.4821 136.2608 152.2263 169.4933 188.3489 190.8300 199.5421 223.9258 254.8002 277.1392 291.4092 313.5858 329.9398 344.3130 358.5874 365.9792 382.0175 389.7542 393.6604 411.0461 411.7919 448.6468 500.1654 508.4088 515.1073 544.7302 556.0131 564.2914 575.9439 615.2270 628.3919 638.3664 669.1671 679.3157 732.4194 739.2874 750.2920 775.2744 798.6188 807.9543 825.0466 837.1695 841.6762 859.8653 898.1445 910.6138 931.4572 947.0761 960.0630 961.4108 981.5139 994.5695 1001.5004 1007.9169 1009.1215 1019.6757 1030.1535 1049.2970 1066.7985 1082.6933 1090.0499 1107.4853 1114.3198 1132.1812 1143.8030 1178.7856 1186.8141 1211.7020 1241.8122 1246.3240 1249.5174 1276.8524 1282.6435 1292.8882 1304.0909 1308.6502 1318.6761 1321.7644 1340.0190 1366.7095 1373.8998 1381.4044 1384.2821 1385.5959 1413.4728 1417.9258 1445.2856 1455.9666 1468.6401 1469.7695 1471.6227 1473.2498 1484.3200 1484.5508 1489.9339 1498.3576 1558.4806 1585.5122 1599.4916 1612.1596 1619.3498 1621.6359 2969.9421 2972.0529 2977.3290 2978.6313 3002.2458 3055.4738 3056.4760 3071.8471 3073.9974 3083.1452 3084.5259 3091.0948 3111.3305 3132.4711 3134.1961 3136.5973 3144.2773 3148.9324 3169.3719 3176.4635 3204.1951 3435.9198 3582.0314 4.9194 5.7635 5.3537 3.5669 4.0977 4.3829 3.5049 3.0738 2.7220 3.6625 1.2653 2.7515 3.7607 4.5912 1.2383 1.3137 4.1162 3.5297 3.4706 2.9529 1.1280 3.2248 3.3497 4.4550 1.1169 4.0307 3.8074 3.7278 6.0774 2.9634 3.0478 4.0030 4.2316 3.5661 3.2362 3.0754 3.2277 4.2034 5.7437 3.4490 6.1704 6.2857 3.8117 4.5899 3.7481 3.7076 2.7422 1.2454 1.7470 1.8854 1.8626 1.6069 1.3709 1.5346 5.0828 2.4007 1.4343 1.8242 1.3576 1.3897 1.3325 2.6309 2.9398 2.5881 3.5570 2.1903 1.6890 2.3189 1.8060 1.9539 1.7279 1.8661 1.8129 1.4243 1.3595 1.1093 1.4462 1.9853 1.8661 2.1376 1.2956 1.8589 2.4839 2.1047 1.4058 1.3636 1.5470 1.4142 2.5293 3.5321 4.2190 1.2198 1.2018 1.2085 3.6304 3.3750 1.0904 1.0484 1.0719 1.0651 1.0504 1.0484 1.0757 1.0836 2.4274 2.7439 7.1967 6.3232 7.7866 6.3791 7.7146 6.9852 1.0669 1.0667 1.0352 1.0351 1.0374 1.0927 1.0929 1.1001 1.1002 1.0993 1.0994 1.0962 1.0889 1.0895 1.0888 1.1011 1.0902 1.0946 1.0957 1.0935 1.0942 1.0682 1.0660 0.0014 0.0019 0.0030 0.0039 0.0084 0.0098 0.0112 0.0130 0.0126 0.0268 0.0125 0.0301 0.0513 0.0777 0.0259 0.0282 0.0966 0.1043 0.1328 0.1336 0.0564 0.1868 0.2148 0.3112 0.0846 0.3181 0.3274 0.3336 0.5549 0.2950 0.3045 0.4747 0.6237 0.5431 0.5059 0.5377 0.5879 0.7886 1.1225 0.7692 1.4356 1.5092 1.0056 1.2479 1.1846 1.1939 0.9095 0.4410 0.6565 0.7251 0.7470 0.6636 0.5722 0.6685 2.4157 1.1729 0.7332 0.9640 0.7373 0.7568 0.7563 1.5333 1.7373 1.5491 2.1342 1.3418 1.0561 1.5043 1.2110 1.3495 1.2096 1.3486 1.3263 1.0757 1.0479 0.9081 1.2002 1.7174 1.6955 1.9563 1.1918 1.7857 2.4077 2.0728 1.4086 1.3759 1.5849 1.4557 2.6759 3.8872 4.6921 1.3715 1.3568 1.3670 4.2734 3.9979 1.3419 1.3094 1.3622 1.3556 1.3403 1.3407 1.3963 1.4070 3.1749 3.6295 10.2988 9.3654 11.7371 9.7684 11.9191 10.8226 5.5447 5.5515 5.4065 5.4110 5.5094 6.0105 6.0156 6.1162 6.1254 6.1566 6.1626 6.1710 6.2103 6.2985 6.3016 6.3827 6.3505 6.3949 6.4848 6.5009 6.6188 7.4302 8.0585 0.0523 2.1682 1.5527 1.2704 3.2930 0.2672 0.7349 0.6860 0.5441 2.3739 0.8296 5.2362 4.3512 0.5692 1.1365 2.0554 1.4356 7.3911 1.9127 3.0702 127.3300 15.0087 4.3388 4.9188 139.5729 12.1553 16.6704 0.2358 4.4114 0.9518 0.5791 2.9953 3.4880 10.4730 12.3743 19.7496 7.1134 23.9983 2.1336 1.5866 2.1879 3.7810 14.7843 1.1509 1.2902 2.8350 17.6628 0.3429 20.4651 19.8625 34.6218 31.4046 24.6866 50.6340 10.2794 5.0584 0.2966 1.4745 1.0218 2.0849 0.9256 18.3459 3.9211 39.3067 9.1575 3.6315 8.3380 4.1635 1.9436 8.0434 14.0259 54.2906 16.1769 8.3636 267.3883 12.4694 0.9984 29.9538 18.6614 19.5753 2.3763 9.1826 3.3298 266.7598 26.0893 12.2736 6.7318 29.7673 161.3907 114.7311 24.0983 37.5552 9.9110 20.2068 16.6168 3.2643 22.4685 18.0308 5.4657 6.1408 2.4933 5.1489 22.9023 11.1972 96.1202 153.7184 2.0924 9.2706 149.4794 2.0189 35.3488 24.8065 25.3082 27.7456 36.3578 30.6299 8.4522 3.6278 4.3919 49.4812 41.6252 34.2459 77.4388 11.7154 24.1467 14.1245 11.2164 8.8602 8.2512 10.8404 9.0806 3.8273 3.7843 7.0022 52.4389 8 8 8 7 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 1 1 1 -0.01 0.00 0.22 -0.02 -0.02 0.08 0.01 -0.02 0.09 0.00 0.00 0.05 0.00 0.01 -0.11 0.01 0.00 -0.10 -0.02 0.00 -0.10 0.00 0.03 -0.10 0.04 -0.01 -0.15 0.01 -0.01 -0.03 -0.02 0.01 -0.06 0.03 0.05 -0.11 -0.06 -0.01 -0.12 0.04 0.04 -0.20 0.07 0.00 0.02 -0.06 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.02 0.03 0.05 -0.06 0.06 0.00 0.10 -0.07 -0.01 0.08 0.00 0.00 0.13 0.00 -0.03 0.11 -0.01 -0.07 0.20 -0.01 0.00 -0.07 0.00 0.02 -0.12 0.05 -0.05 -0.16 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