Gaussian 09 GINC-KIMIK2022 CBGUSER 000220373 EM64L-G09RevD.01 5-Dec-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 290.1635999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,10,8,11,9,14,12,13,7,3,4,5,6,1,2/E:(1,2)(3,4)(14,15)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:41OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s1s3s9;s2s4s9;s7s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s10;s10;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7804.inp" -scrdir="/scratch/" chk=000220373.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 19 13 20 12 13 7 7 14 9 10 23 24 12 13 25 11 26 27 14 15 16 17 28 18 29 18 30 31 21 32 33 22 34 35 36 37 38 39 40 41 1.3668 1.4694 1.371 1.466 1.2058 1.2064 1.223 1.222 1.4746 1.5388 1.5363 1.115 1.1085 1.5228 1.5193 1.1304 1.4988 1.1151 1.1175 1.4094 1.4093 1.4121 1.3915 1.093 1.3884 1.0965 1.4041 1.0918 1.0896 1.5111 1.1056 1.1035 1.5133 1.1046 1.1059 1.0952 1.1003 1.104 1.1005 1.0976 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 5 5 6 9 9 9 10 10 23 8 8 8 12 12 13 8 8 8 11 11 26 10 10 14 1 1 3 2 2 4 7 7 11 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 21 21 32 2 2 2 22 22 34 19 19 19 36 36 37 20 20 20 39 39 40 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 6 14 14 10 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 14 15 15 3 9 9 4 9 9 11 16 16 17 28 28 18 29 29 18 30 30 17 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.1767 118.313 123.6271 119.0372 117.3309 112.9705 108.5164 109.1179 109.1992 110.0163 106.8238 109.5776 112.0164 108.3124 111.0488 107.9056 107.8402 110.8584 109.8695 109.5787 111.2303 110.5992 104.52 123.6402 118.4209 117.9363 123.8955 107.3837 128.7189 122.898 107.687 129.3913 122.816 116.3734 120.8091 121.2013 118.9097 119.8888 120.0898 119.2045 120.7055 120.306 119.9859 119.7079 119.6501 120.2466 120.103 110.0649 100.1535 107.9855 113.5191 113.1159 111.1052 109.9062 108.3802 100.5034 112.8719 113.4451 110.9332 111.914 111.6766 111.7147 107.7458 107.4532 106.03 111.2353 111.6719 111.3834 107.2753 107.3775 107.6754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 20 20 13 13 13 5 5 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 13 13 25 25 8 8 12 12 25 25 8 8 26 26 27 27 10 10 15 15 10 10 14 14 7 7 11 11 11 11 28 28 14 14 29 29 15 15 30 30 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 19 19 19 13 13 20 20 20 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 9 21 32 33 4 9 22 34 35 11 16 11 16 12 13 25 12 13 25 12 13 25 11 26 27 11 26 27 11 26 27 1 3 1 3 1 3 2 4 2 4 2 4 14 15 14 15 14 15 7 16 7 16 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -6.8295 172.701 -69.3466 170.8508 54.5717 -2.6929 178.927 77.4942 -46.2794 -162.671 20.275 -160.163 -160.4916 19.0704 -58.7703 64.9399 -176.2494 62.4703 -173.8195 -55.0088 178.5193 -57.7705 61.0402 -175.0302 61.6204 -52.6776 64.1167 -59.2328 -173.5308 -52.8218 -176.1713 69.5308 -92.0602 87.4403 143.6634 -36.8362 25.6733 -154.8262 161.4242 -16.8158 -75.6948 106.0651 42.3349 -135.9051 -86.6304 93.9745 35.9322 -143.4629 151.6132 -27.782 1.086 -178.4571 -179.5162 0.9407 179.1019 -0.7387 -0.3281 179.8312 179.4348 -0.7425 -0.9938 178.8289 -0.2416 179.9384 179.5975 -0.2225 0.4054 -179.7936 -179.4146 0.3864 0.2047 -179.5965 -179.9748 0.2239 -162.3558 76.7515 -41.8128 -51.0318 -171.9245 69.5113 76.7576 -44.1351 -162.6993 -68.5125 51.3053 171.7344 52.6006 172.4185 -67.1525 179.8727 -60.3095 60.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 214 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12529 LenP2D= 39211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.42D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00347 0.00495 0.00502 0.00592 0.00652 0.00694 0.00716 0.00813 0.01050 0.01480 0.01720 0.02030 0.02051 0.02060 0.02091 0.02119 0.02134 0.02163 0.02447 0.02903 0.03815 0.04355 0.04475 0.04579 0.04976 0.05045 0.05089 0.05152 0.05447 0.05524 0.05592 0.05667 0.05675 0.05840 0.05864 0.06306 0.06959 0.08475 0.08776 0.09192 0.11614 0.11675 0.12371 0.13007 0.13755 0.13803 0.15583 0.15953 0.15990 0.16000 0.16000 0.16003 0.16004 0.16011 0.16027 0.16095 0.17755 0.20880 0.21857 0.21942 0.21987 0.22272 0.22745 0.23263 0.23429 0.24595 0.24869 0.24988 0.25004 0.25135 0.25324 0.25718 0.26302 0.28036 0.28866 0.29881 0.30629 0.30871 0.31102 0.31252 0.31683 0.32023 0.32205 0.32591 0.32844 0.32977 0.33053 0.33101 0.33188 0.33304 0.33515 0.33629 0.33685 0.33970 0.34063 0.34089 0.34290 0.34467 0.34611 0.34867 0.35554 0.36427 0.38104 0.38754 0.40880 0.43019 0.45045 0.46108 0.47364 0.50513 0.51230 0.60268 0.68064 0.94272 0.98712 1.01531 RFO step: Lambda=-1.23768889D-07. 1 2 3 0.00140402 0.00000108 0.00000000 0.00000038 0.00000006 0.00000006 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 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 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 2.62562 2.83700 2.62236 2.83042 2.36481 2.36764 2.44625 2.44190 2.80548 2.93894 2.93836 2.08496 2.08945 2.89700 2.89554 2.09006 2.87233 2.08156 2.08495 2.69326 2.68676 2.67823 2.66377 2.07120 2.65513 2.06584 2.67608 2.06988 2.06826 2.89209 2.08155 2.08711 2.89268 2.08602 2.08117 2.08997 2.08317 2.08368 2.08425 2.08554 2.08967 2.03632 2.04278 2.14828 2.07611 2.05864 1.98975 1.89648 1.87570 1.90516 1.90411 1.89023 1.93719 1.95876 1.88985 1.93495 1.86626 1.87267 1.94113 1.90698 1.89354 1.94484 1.88889 1.88690 2.20276 2.05658 2.02377 2.16959 1.91216 2.20039 2.16208 1.91779 2.20291 2.12754 2.01552 2.14011 2.13437 2.05554 2.09325 2.08782 2.07310 2.12226 2.09677 2.09059 2.09579 2.08325 2.09475 2.10518 1.93645 1.79779 1.88877 1.95979 1.94946 1.92481 1.93070 1.89135 1.80490 1.94734 1.95943 1.92406 1.90866 1.93867 1.94187 1.88815 1.89373 1.89143 1.93495 1.93635 1.91299 1.90250 1.88771 1.88809 -0.06420 3.03079 -1.41157 2.77117 0.73294 -0.04532 3.12540 1.53173 -0.60819 -2.65016 0.43940 -2.70738 -2.72074 0.41566 -0.95495 1.22105 -2.99836 1.17393 -2.93325 -0.86948 -3.06747 -0.89147 1.17230 -2.97526 1.15372 -0.89969 1.18383 -0.97037 -3.02378 -0.87862 -3.03283 1.19695 -1.51414 1.57982 2.57965 -0.60958 0.54366 -2.64557 3.08067 -0.03094 -1.02528 2.14629 1.00676 -2.10486 -1.61544 1.54067 0.51697 -2.61010 2.58939 -0.53768 0.02194 -3.11410 -3.13394 0.01322 3.13574 0.00068 0.00718 -3.12789 3.12188 -0.01873 -0.02494 3.11763 -0.01577 3.13446 3.11916 -0.01380 0.01575 -3.12802 -3.12684 0.01257 0.00388 -3.13552 3.13681 -0.00259 -3.00309 1.19735 -0.91142 -1.00174 -3.08449 1.08992 1.17106 -0.91169 -3.02046 -1.14109 0.97545 3.05945 0.96584 3.08237 -1.11681 3.13575 -1.03090 1.05310 -0.00002 0.00003 0.00008 0.00003 0.00006 -0.00004 0.00004 0.00005 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00004 0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00007 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00007 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00004 0.00004 0.00004 -0.00007 0.00006 -0.00003 0.00002 -0.00010 0.00003 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00006 0.00004 -0.00008 0.00008 0.00000 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-0.00008 -0.00007 0.00003 0.00002 0.00001 0.00000 -0.00020 -0.00020 -0.00013 -0.00019 -0.00019 -0.00012 -0.00018 -0.00018 -0.00010 0.00009 0.00004 0.00009 0.00008 0.00003 0.00009 0.00010 0.00005 0.00011 -0.00004 0.00000 0.00018 0.00006 0.00005 -0.00011 0.00000 0.00000 0.00012 -0.00009 -0.00003 -0.00001 0.00003 0.00008 0.00013 -0.00007 -0.00011 -0.00008 0.00000 0.00006 0.00002 0.00005 0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00004 -0.00006 0.00000 0.00006 0.00002 -0.00004 -0.00001 0.00013 -0.00003 -0.00009 0.00006 -0.00003 -0.00009 0.00008 -0.00001 -0.00001 -0.00015 0.00007 0.00003 -0.00005 0.00012 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 0.00011 -0.00011 -0.00004 0.00012 -0.00007 -0.00004 0.00005 -0.00001 0.00004 0.00004 -0.00008 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00022 -0.00004 -0.00002 -0.00012 0.00000 -0.00005 0.00022 -0.00002 -0.00005 -0.00002 -0.00008 -0.00004 -0.00016 0.00008 -0.00004 0.00011 -0.00010 0.00011 0.00007 -0.00005 -0.00011 0.00010 0.00005 -0.00005 -0.00053 -0.00064 0.00053 0.00058 0.00065 0.00021 -0.00004 -0.00151 -0.00160 -0.00153 -0.00019 -0.00003 -0.00027 -0.00010 -0.00054 -0.00042 -0.00050 -0.00038 -0.00026 -0.00035 -0.00051 -0.00039 -0.00048 -0.00097 -0.00085 -0.00089 -0.00103 -0.00091 -0.00095 -0.00099 -0.00087 -0.00091 -0.00164 -0.00175 -0.00170 -0.00181 -0.00172 -0.00184 0.00116 0.00090 0.00127 0.00101 0.00130 0.00104 0.00154 0.00114 0.00148 0.00108 0.00152 0.00112 -0.00006 -0.00024 0.00033 0.00015 0.00018 0.00018 -0.00017 -0.00018 -0.00022 -0.00011 -0.00006 0.00006 0.00010 0.00005 0.00010 0.00005 -0.00003 0.00012 -0.00015 0.00000 0.00001 -0.00015 0.00006 -0.00010 0.00063 0.00054 0.00037 0.00065 0.00056 0.00039 0.00050 0.00041 0.00024 -0.00036 -0.00022 -0.00039 -0.00026 -0.00012 -0.00029 -0.00039 -0.00025 -0.00042 -0.00001 0.00003 0.00014 0.00005 0.00004 -0.00006 0.00001 0.00001 0.00011 -0.00002 0.00001 0.00000 0.00002 0.00007 0.00011 -0.00006 -0.00005 -0.00009 0.00000 0.00010 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00009 -0.00007 0.00001 0.00003 0.00001 -0.00008 0.00004 0.00000 -0.00009 0.00009 0.00001 -0.00007 -0.00011 -0.00002 0.00011 -0.00005 0.00010 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00008 -0.00009 0.00000 0.00007 -0.00006 0.00008 -0.00005 -0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00019 -0.00001 -0.00002 -0.00011 -0.00001 -0.00004 0.00016 -0.00001 -0.00004 -0.00002 -0.00007 -0.00003 -0.00008 0.00006 -0.00004 0.00008 -0.00009 0.00007 0.00005 -0.00003 -0.00007 0.00006 0.00003 -0.00004 -0.00057 -0.00061 0.00032 0.00036 0.00042 0.00032 -0.00010 -0.00120 -0.00128 -0.00123 0.00022 0.00054 0.00029 0.00061 -0.00034 -0.00019 -0.00032 -0.00029 -0.00013 -0.00026 -0.00041 -0.00026 -0.00039 -0.00125 -0.00110 -0.00114 -0.00125 -0.00110 -0.00114 -0.00118 -0.00103 -0.00106 -0.00126 -0.00129 -0.00137 -0.00140 -0.00134 -0.00137 0.00093 0.00049 0.00106 0.00062 0.00108 0.00064 0.00172 0.00137 0.00159 0.00123 0.00160 0.00125 0.00028 -0.00006 0.00063 0.00029 0.00003 0.00011 -0.00029 -0.00021 -0.00045 -0.00027 -0.00013 0.00005 0.00014 0.00011 0.00006 0.00003 -0.00004 0.00012 -0.00023 -0.00007 0.00003 -0.00013 0.00006 -0.00010 0.00042 0.00034 0.00024 0.00046 0.00038 0.00027 0.00032 0.00024 0.00014 -0.00027 -0.00019 -0.00030 -0.00018 -0.00009 -0.00020 -0.00029 -0.00020 -0.00031 2.62561 2.83703 2.62250 2.83047 2.36485 2.36757 2.44626 2.44191 2.80559 2.93892 2.93836 2.08496 2.08947 2.89707 2.89565 2.09001 2.87227 2.08148 2.08495 2.69335 2.68678 2.67826 2.66379 2.07120 2.65515 2.06583 2.67610 2.06989 2.06827 2.89211 2.08155 2.08712 2.89270 2.08602 2.08117 2.09000 2.08314 2.08371 2.08423 2.08555 2.08969 2.03636 2.04279 2.14826 2.07615 2.05862 1.98984 1.89641 1.87570 1.90520 1.90412 1.89015 1.93723 1.95877 1.88976 1.93505 1.86627 1.87260 1.94102 1.90696 1.89364 1.94480 1.88899 1.88689 2.20281 2.05655 2.02374 2.16960 1.91223 2.20030 2.16207 1.91786 2.20285 2.12762 2.01547 2.14009 2.13441 2.05556 2.09320 2.08785 2.07307 2.12227 2.09677 2.09058 2.09581 2.08324 2.09475 2.10520 1.93664 1.79778 1.88876 1.95968 1.94945 1.92477 1.93087 1.89134 1.80487 1.94732 1.95936 1.92404 1.90858 1.93873 1.94184 1.88822 1.89364 1.89150 1.93500 1.93631 1.91292 1.90256 1.88774 1.88805 -0.06477 3.03018 -1.41126 2.77153 0.73336 -0.04500 3.12530 1.53053 -0.60947 -2.65139 0.43963 -2.70683 -2.72046 0.41627 -0.95529 1.22087 -2.99868 1.17365 -2.93338 -0.86974 -3.06788 -0.89173 1.17191 -2.97651 1.15261 -0.90083 1.18258 -0.97148 -3.02492 -0.87980 -3.03386 1.19588 -1.51540 1.57853 2.57828 -0.61097 0.54232 -2.64694 3.08160 -0.03045 -1.02422 2.14691 1.00783 -2.10422 -1.61372 1.54204 0.51856 -2.60887 2.59099 -0.53644 0.02222 -3.11416 -3.13331 0.01350 3.13576 0.00078 0.00688 -3.12810 3.12143 -0.01900 -0.02507 3.11768 -0.01562 3.13458 3.11922 -0.01377 0.01571 -3.12790 -3.12707 0.01250 0.00391 -3.13565 3.13687 -0.00269 -3.00266 1.19770 -0.91118 -1.00129 -3.08411 1.09020 1.17138 -0.91145 -3.02032 -1.14136 0.97526 3.05915 0.96566 3.08228 -1.11702 3.13547 -1.03110 1.05279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.005475 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.471701e-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 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 19 13 20 12 13 7 7 14 9 10 23 24 12 13 25 11 26 27 14 15 16 17 28 18 29 18 30 31 21 32 33 22 34 35 36 37 38 39 40 41 1.3894 1.5013 1.3877 1.4978 1.2514 1.2529 1.2945 1.2922 1.4846 1.5552 1.5549 1.1033 1.1057 1.533 1.5323 1.106 1.52 1.1015 1.1033 1.4252 1.4218 1.4173 1.4096 1.096 1.405 1.0932 1.4161 1.0953 1.0945 1.5304 1.1015 1.1045 1.5307 1.1039 1.1013 1.106 1.1024 1.1026 1.1029 1.1036 1.1058 -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 = 0.0001|-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 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 12 13 5 5 6 9 9 9 10 10 23 8 8 8 12 12 13 8 8 8 11 11 26 10 10 14 1 1 3 2 2 4 7 7 11 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 21 21 32 2 2 2 22 22 34 19 19 19 36 36 37 20 20 20 39 39 40 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 6 14 14 10 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 14 15 15 3 9 9 4 9 9 11 16 16 17 28 28 18 29 29 18 30 30 17 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.6726 117.0429 123.0872 118.9526 117.9511 114.0045 108.6604 107.4694 109.1577 109.0975 108.3024 110.9926 112.2289 108.2805 110.8647 106.9288 107.2959 111.2187 109.2618 108.4916 111.4313 108.2255 108.1114 126.2087 117.8333 115.9533 124.3083 109.5585 126.0732 123.878 109.8811 126.2173 121.8991 115.4808 122.6195 122.2906 117.7739 119.9344 119.6233 118.78 121.5967 120.1361 119.7822 120.0798 119.3612 120.0206 120.6181 110.9504 103.0057 108.2186 112.2878 111.6959 110.2834 110.6211 108.3664 103.4134 111.5741 112.2673 110.2408 109.3582 111.0776 111.2611 108.1828 108.5026 108.3708 110.8645 110.9444 109.6061 109.0052 108.1576 108.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 12 20 20 13 13 13 5 5 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 13 13 25 25 8 8 12 12 25 25 8 8 26 26 27 27 10 10 15 15 10 10 14 14 7 7 11 11 11 11 28 28 14 14 29 29 15 15 30 30 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 19 19 19 13 13 20 20 20 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 9 21 32 33 4 9 22 34 35 11 16 11 16 12 13 25 12 13 25 12 13 25 11 26 27 11 26 27 11 26 27 1 3 1 3 1 3 2 4 2 4 2 4 14 15 14 15 14 15 7 16 7 16 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -3.6781 173.6512 -80.8771 158.7762 41.9946 -2.5968 179.0723 87.7619 -34.8465 -151.8429 25.176 -155.1212 -155.887 23.8158 -54.7144 69.9611 -171.7933 67.2614 -168.0631 -49.8175 -175.7531 -51.0776 67.168 -170.47 66.1031 -51.5485 67.8286 -55.5984 -173.2499 -50.3414 -173.7684 68.5801 -86.7536 90.517 147.8033 -34.9261 31.1496 -151.5798 176.5094 -1.7729 -58.7445 122.9732 57.6829 -120.5994 -92.5582 88.2738 29.6205 -149.5476 148.361 -30.807 1.2569 -178.4245 -179.5613 0.7572 179.6645 0.0388 0.4111 -179.2147 178.8707 -1.0734 -1.4289 178.627 -0.9033 179.5914 178.7146 -0.7907 0.9025 -179.2225 -179.155 0.72 0.2221 -179.6522 179.7259 -0.1483 -172.0642 68.6033 -52.2205 -57.3957 -176.7282 62.448 67.0966 -52.2358 -173.0597 -65.3795 55.889 175.2934 55.3385 176.607 -63.9886 179.6654 -59.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.15645 0.03590 0.05829 1.17455 0.81389 0.80176 0.25096 0.82882 0.86264 0.78391 0.03514 0.09733 0.12971 1.17432 0.81378 0.75855 0.41690 0.95808 0.77581 0.86223 -0.13080 0.00817 0.22561 1.17436 0.81399 0.75385 0.54766 0.94043 0.91962 0.76955 0.15164 0.08313 0.23811 1.17437 0.81398 0.75484 0.56110 0.92592 0.94700 0.75008 0.13701 0.08286 0.22106 1.17441 0.81407 0.75936 0.52538 0.92248 0.95081 0.73835 -0.02816 0.14917 0.22257 1.17437 0.81412 0.75437 0.53126 0.94107 0.91937 0.76743 0.10203 -0.01568 0.23030 1.17442 0.81419 0.75362 0.58818 0.94532 0.68383 0.95738 0.10700 0.07148 0.17151 1.17442 0.81418 0.75274 0.59371 0.81341 0.85097 0.92405 0.12444 0.08012 0.13623 1.17417 0.81438 0.72504 0.68578 0.87316 0.93319 0.93730 0.11488 0.21478 0.22935 1.17419 0.81439 0.72769 0.67009 0.93985 0.88357 0.91301 0.23291 0.14186 0.18886 0.50642 0.22820 0.51269 0.25372 0.49518 0.21635 0.50540 0.23859 0.50349 0.21222 0.51448 0.21778 0.50716 0.21693 0.51679 0.24481 0.51667 0.24049 0.51533 0.26841 0.51298 0.26237 0.51156 0.25967 0.51461 0.26168 0.51169 0.27118 0.50923 0.24210 0.50397 0.22587 0.50902 0.23468 0.51063 0.26053 0.51049 0.26546 -0.8581 3.2355 -1.7589 3.7814 -112.7257 -118.9886 -132.7006 9.3534 0.9589 -0.0327 8.7459 2.4830 -11.2290 9.3534 0.9589 -0.0327 -36.3999 -11.8967 41.7839 -16.1236 92.1546 9.6219 2.7385 -2.7957 9.5064 -1.2733 -5954.4847 -3153.7658 -377.2504 88.9627 -164.5217 214.9236 -26.2916 -49.2764 -49.2976 -1573.1175 -1220.2749 -662.9645 -17.4030 8.9636 -32.7600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1635999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,10,8,11,9,14,12,13,7,3,4,5,6,1,2/E:(1,2)(3,4)(14,15)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:41OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s1s3s9;s2s4s9;s7s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s10;s10;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.857221 0.000000 2.335925 3.170054 0.000000 4.757744 2.331047 3.767028 0.000000 3.938255 6.480782 4.454398 5.819455 0.000000 6.169110 8.528201 6.378371 7.507610 2.274174 0.000000 5.155888 7.290736 5.350225 6.254724 1.294501 1.292197 0.000000 3.183824 3.774538 3.339155 2.893082 3.165663 5.078295 3.789375 0.000000 2.388884 2.391583 2.485035 2.487195 4.191788 6.301090 5.049825 1.555222 0.000000 3.907204 4.472447 3.279781 3.186899 2.843113 4.334499 3.107901 1.554911 2.608443 0.000000 5.193895 5.832835 4.766186 4.200345 2.910486 3.656921 2.543894 2.537487 3.935949 1.519970 0.000000 1.389417 2.884185 1.251405 3.548811 4.011170 6.157854 5.037917 2.545023 1.533025 3.034539 4.494580 0.000000 3.661701 1.387693 2.936999 1.252900 5.453143 7.393355 6.131047 2.563108 1.532253 3.210515 4.491476 2.524124 0.000000 5.698802 7.034175 5.581225 5.576704 2.395914 2.381632 1.484597 3.482215 4.930767 2.626955 1.425210 5.280293 5.736233 0.000000 6.314559 6.199227 5.709065 4.172450 4.304583 4.773057 3.803307 3.334012 4.648559 2.519869 1.421773 5.471575 4.819551 2.413764 0.000000 7.080608 8.282663 6.978163 6.631986 3.599022 2.749121 2.454181 4.720822 6.227113 3.922499 2.493493 6.680025 6.941594 1.417256 2.812736 0.000000 7.576246 7.567082 7.074567 5.480521 5.075107 4.979465 4.282048 4.594387 5.988780 3.840587 2.479860 6.822155 6.185165 2.799987 1.409605 2.435295 0.000000 7.914111 8.515231 7.629573 6.592297 4.795607 4.143420 3.758454 5.175145 6.675716 4.397730 2.880262 7.348064 7.132537 2.439530 2.448827 1.405033 1.416119 0.000000 1.501274 4.985361 2.786763 6.008899 4.351036 6.374612 5.585031 4.471828 3.791707 4.864598 6.100297 2.461094 4.937549 6.402751 7.340351 7.780118 8.564789 8.762075 0.000000 5.311302 1.497792 4.295381 2.783146 7.809215 9.751499 8.516445 5.022282 3.795618 5.532901 6.806418 4.277578 2.461517 8.110740 6.936565 9.285594 8.259260 9.351730 6.334399 0.000000 2.497817 6.012257 3.301595 6.564426 3.488198 5.207362 4.633675 4.649946 4.446552 4.671238 5.667694 3.187812 5.676417 5.679834 7.025799 6.990536 8.123880 8.112538 1.530430 7.358206 0.000000 6.240891 2.490279 5.607541 3.366459 8.666675 10.617418 9.342867 5.645824 4.542464 6.378975 7.496147 5.349800 3.249484 8.820748 7.446029 9.896804 8.668848 9.828752 7.409749 1.530741 8.491275 0.000000 2.976450 4.549891 3.779648 3.966116 2.526031 4.563460 3.325087 1.103316 2.175788 2.181981 2.840057 2.832603 3.492177 3.344832 3.849600 4.569792 4.936123 5.241399 4.180773 5.905074 4.227031 6.491161 0.000000 4.123757 3.983706 4.271245 2.707710 3.960136 5.647841 4.369710 1.105692 2.161875 2.182956 2.700874 3.479589 2.707324 3.750070 3.042115 4.767015 4.206638 4.952274 5.493471 5.061877 5.735439 5.413008 1.790545 0.000000 2.417834 2.605290 3.277679 3.160798 4.680225 6.864773 5.629990 2.172802 1.106014 3.535270 4.707456 2.135617 2.139803 5.589983 5.388834 6.834386 6.651367 7.293814 3.910423 4.034781 4.769862 4.509194 2.421715 2.519279 0.000000 3.488183 4.771677 2.781916 3.915546 2.344492 3.923106 2.801917 2.181997 2.900038 1.101515 2.178796 2.738729 3.699100 2.822301 3.397585 4.208707 4.611030 4.940693 4.154629 5.907139 3.753623 6.926353 2.478492 3.087343 3.834218 0.000000 4.395383 4.065216 3.223855 2.506883 3.895747 5.243323 4.082234 2.173305 2.775505 1.103306 2.139294 3.249583 2.816201 3.435139 2.609751 4.589911 3.997037 4.815658 5.354263 4.892294 5.307742 5.794701 3.079911 2.554499 3.813718 1.784997 0.000000 6.343258 5.569680 5.531880 3.372457 5.001859 5.743611 4.695515 3.333655 4.390472 2.668570 2.162178 5.342729 4.223914 3.406196 1.096031 3.908642 2.174896 3.441447 7.458436 6.131784 7.339105 6.576959 4.102232 2.893876 5.152984 3.662640 2.350793 0.000000 7.611561 9.178803 7.665048 7.641534 3.845117 2.388768 2.610452 5.540529 7.030462 4.791554 3.465957 7.361020 7.866830 2.166921 3.905311 1.093197 3.439308 2.186026 8.173870 10.245136 7.237905 10.884883 5.224893 5.667127 7.586781 4.908106 5.537920 5.001106 0.000000 8.443243 8.024078 7.847239 5.809178 6.150399 6.047720 5.377289 5.366417 6.672525 4.692512 3.463359 7.614370 6.668255 3.895263 2.172683 3.429718 1.095333 2.181744 9.495131 8.557019 9.131052 8.840191 5.805939 4.826145 7.310831 5.537676 4.668470 2.500624 4.352153 0.000000 8.973678 9.564677 8.720631 7.590734 5.732719 4.791447 4.624102 6.233673 7.743341 5.491960 3.974739 8.437000 8.178504 3.433650 3.443666 2.170424 2.186791 1.094479 9.805714 10.365067 9.108356 10.784701 6.260215 5.951287 8.326930 6.019422 5.883597 4.349717 2.525461 2.522546 0.000000 2.052184 5.553399 3.788577 6.763247 4.981244 6.997172 6.259170 5.143941 4.430648 5.741513 6.918189 3.287569 5.623908 7.147161 8.159423 8.486777 9.350677 9.500368 1.101511 6.913749 2.198691 7.862777 4.712580 6.092255 4.286451 5.102554 6.292299 8.296139 8.821043 10.285420 10.521857 0.000000 2.123773 4.780673 2.510248 6.019056 5.137390 7.095166 6.299771 4.980967 4.085032 5.238356 6.587454 2.609259 4.945782 7.023959 7.757713 8.426149 9.043780 9.343775 1.104452 5.978034 2.193572 7.176716 4.904612 5.992429 4.314378 4.511222 5.523288 7.764039 8.879374 9.930286 10.408655 1.810143 0.000000 5.726258 2.122227 4.330069 2.464013 7.765202 9.544649 8.336003 5.046387 4.042106 5.266020 6.459551 4.518681 2.575478 7.814525 6.466597 8.932156 7.760921 8.910281 6.712094 1.103873 7.559026 2.191885 6.037109 5.065160 4.527889 5.677043 4.453241 5.596251 9.924595 7.998497 9.902570 7.422987 6.332806 0.000000 5.490028 2.054645 4.431204 3.766384 8.348324 10.336669 9.136767 5.769099 4.408452 6.243262 7.605639 4.559692 3.270221 8.860647 7.847871 10.094814 9.200547 10.247252 6.312627 1.101309 7.435033 2.198558 6.578497 5.949689 4.603320 6.458860 5.629028 7.085390 11.018842 9.544016 11.281804 6.842335 5.796357 1.809034 0.000000 3.446124 6.930395 4.154717 7.601395 4.334757 5.767736 5.396461 5.754387 5.514017 5.710085 6.652499 4.186898 6.697021 6.555534 8.027280 7.808877 9.084005 8.991421 2.165059 8.230178 1.105966 9.407012 5.308822 6.840247 5.802057 4.739154 6.318163 8.371447 7.953776 10.108026 9.954724 2.517880 2.573506 8.441747 8.203477 0.000000 2.835692 5.818201 2.819838 6.111813 3.223274 4.799904 4.205849 4.382802 4.290213 4.067218 5.065991 3.026091 5.366770 5.142610 6.398215 6.465205 7.506205 7.538831 2.184239 7.076941 1.102368 8.299692 4.151932 5.486459 4.856470 3.042190 4.604907 6.698793 6.772793 8.498686 8.545645 3.112477 2.504253 7.121580 7.196769 1.788649 0.000000 2.709757 6.383856 3.922345 6.720146 2.792742 4.518701 3.984406 4.411716 4.498517 4.537559 5.321468 3.530782 5.884725 5.143383 6.714664 6.383937 7.707713 7.569188 2.186749 7.803322 1.102637 8.813973 3.761350 5.441026 4.723350 3.709899 5.357089 7.148893 6.545949 8.746399 8.523331 2.576639 3.109905 8.016755 8.002913 1.792475 1.788071 0.000000 6.366629 2.798432 5.806348 2.906418 8.353195 10.210199 8.925853 5.227126 4.376472 5.979401 6.933229 5.443176 3.080917 8.272265 6.736528 9.251315 7.880228 9.077038 7.658249 2.182258 8.623187 1.102936 6.101826 4.802621 4.361311 6.674083 5.408983 5.839196 10.262416 7.979982 9.989170 8.143019 7.556913 2.517727 3.111482 9.607022 8.398463 8.827934 0.000000 6.123147 2.724495 5.866872 4.043401 8.861415 10.919461 9.642213 5.886964 4.678619 6.824711 7.978126 5.450190 3.650451 9.231135 8.039164 10.341546 9.267736 10.356716 7.286302 2.183784 8.489839 1.103621 6.593637 5.682462 4.392268 7.323245 6.387384 7.249103 11.286456 9.496420 11.321643 7.590424 7.097329 3.108498 2.551211 9.376533 8.440943 8.784258 1.796450 0.000000 7.256239 3.444188 6.451215 4.177010 9.671763 11.572676 10.306363 6.661694 5.587184 7.282709 8.368571 6.322947 4.221845 9.729041 8.218440 10.770283 9.403055 10.623925 8.359143 2.168398 9.445352 1.105803 7.547006 6.405072 5.606220 7.830959 6.601393 7.281807 11.783313 9.486670 11.554031 8.826937 8.038929 2.554691 2.539948 10.331440 9.209399 9.822711 1.788693 1.789497 0.000000 0.3595706 0.1751458 0.1229892 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= 252 253 253 253 253 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 14535 NPrTT= 74439 LenC2= 12403 LenP2D= 38582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.06327365454 -1087.13184227009 -0.068568615550 -1084.61541196556 2.516430304538 -1087.37625746509 -2.760845499539 -1087.40255959446 -0.026302129369 -1087.42833590655 -0.025776312089 -1087.61571375181 -0.187377845256 -1087.64511611068 -0.029402358874 -1087.65001699252 -0.004900881838 -1087.65084317889 -0.000826186369 -1087.65086880207 -0.000025623181 -1087.65087686896 -0.000008066888 -1087.65086400922 0.000012859734 -1087.65080509694 0.000058912281 -1087.65087146292 -0.000066365973 -1087.65087408426 -0.000002621345 -1087.65087496057 -0.000000876311 -1087.65087503090 -0.000000070329 -1087.65087505106 -0.000000020158 -1087.65087505235 -0.000000001291 -1087.65087505256 -0.000000000208 -1087.65087505260 -0.000000000036 -1087.65087505261 -0.000000000015 -1087.65087505 23 1.084018482763e+03 -6.285314610630e+03 2.243091125792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37606388e-01 1.27294341e+00 -6.92013089e-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 8 8 8 8 8 8 7 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 -0.000357271 0.001844996 -0.019149397 -0.006637056 -0.016155660 -0.009286931 -0.002630041 -0.004853169 0.070462474 0.025609747 0.053385496 0.038301949 -0.082263686 -0.035890329 -0.020168420 0.080904336 -0.048924032 0.011382514 0.007393647 0.068023513 0.007350066 0.005153877 -0.003047918 -0.010360445 -0.000437925 0.004744138 -0.015844510 -0.009868630 -0.004063570 0.019738420 -0.008917417 -0.005652336 0.003759279 -0.005571197 0.011877062 -0.058018174 -0.016137292 -0.044372184 -0.033553363 0.009116042 0.015240855 -0.000518766 -0.006171620 0.002282189 0.000855104 0.007276547 -0.015487937 -0.002504711 0.005130423 0.012561289 -0.000448404 0.007506905 0.007261192 -0.000458868 -0.005952306 -0.005806575 -0.006762964 -0.008097358 -0.006676044 0.003431540 0.012979576 -0.000279788 0.004734823 0.001280423 0.011120410 -0.002674476 -0.003911535 0.004920592 0.003825654 -0.001151814 0.000266411 0.001940304 0.004363818 0.000916784 0.016111378 0.000474598 0.005359840 -0.006133085 0.006637905 -0.001572557 -0.008311392 -0.001962558 -0.000605764 0.001039661 -0.002122862 0.000333971 0.000369078 0.000216820 0.002585301 0.000272756 0.003299587 0.000762588 -0.000566308 0.000368425 -0.005217321 0.005556830 -0.000207736 -0.003318146 0.000746998 -0.002212014 0.001970917 0.000366925 -0.002019540 0.006696590 0.003828035 -0.001309355 -0.007037200 0.000045487 -0.001529189 0.000042028 0.001841765 -0.002718775 -0.002214014 -0.001713175 0.001529272 0.000099946 0.001851955 -0.002100925 -0.003125370 -0.003858061 -0.004953847 0.002003802 0.002518454 0.082263686 0.018758728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.68090779140 -1087.68096154722 -0.000053755823 -1087.68095715773 0.000004389491 -1087.68113314493 -0.000175987202 -1087.68113190840 0.000001236528 -1087.68113359500 -0.000001686595 -1087.68113332367 0.000000271333 -1087.68113370662 -0.000000382956 -1087.68113382940 -0.000000122781 -1087.68113383064 -0.000000001237 -1087.68113383075 -0.000000000106 -1087.68113383077 -0.000000000022 -1087.68113383078 -0.000000000015 -1087.68113383 13 1.082645934612e+03 -6.203378965597e+03 2.203082651877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811021 -18.806199 -18.800672 -18.799921 -18.769592 -18.762051 -14.210546 -10.037955 -10.033012 -9.975655 -9.960723 -9.954101 -9.949248 -9.940047 -9.935535 -9.933569 -9.930927 -9.926359 -9.911580 -9.904868 -9.898764 -9.884658 -1.108884 -1.015917 -1.007055 -0.952327 -0.937747 -0.931780 -0.816742 -0.757194 -0.739153 -0.724168 -0.703796 -0.691919 -0.661253 -0.634379 -0.602805 -0.591166 -0.569133 -0.555248 -0.533930 -0.515344 -0.491825 -0.489687 -0.471689 -0.468340 -0.456273 -0.452199 -0.445421 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0.448382 0.461820 0.464766 0.469755 0.484677 0.490976 0.497157 0.519064 0.529083 0.529540 0.542328 0.548810 0.558282 0.572073 0.576556 0.596797 0.613777 0.624611 0.633044 0.657356 0.664016 0.681035 0.691371 0.703250 0.715311 0.745065 0.747474 0.768880 0.786622 0.792868 0.800128 0.816287 0.827405 0.837052 0.851223 0.860101 0.872919 0.888452 0.897482 0.906519 0.918204 0.919564 0.929186 0.940586 0.951616 0.963098 0.984496 0.986055 1.014746 1.025959 1.034547 1.072436 1.074262 1.084501 1.097198 1.105734 1.107622 1.113732 1.126586 1.135478 1.150484 1.155489 1.181814 1.194599 1.235054 1.236828 1.265884 1.278468 1.307381 1.349328 1.357501 1.419321 1.459183 1.470138 1.592678 1.671896 1.725602 1.752343 1.765790 1.792235 22.288515 22.391231 22.482240 22.484916 22.496113 22.519652 22.555827 22.605477 22.609099 22.621150 22.643076 22.656563 22.678886 22.694318 22.755685 31.341005 41.455904 41.504526 41.519580 41.552349 41.554262 41.575392 29.115337 29.115521 29.116368 29.116826 29.116910 29.116565 22.046964 15.956906 15.956527 15.953759 15.959561 15.959676 15.955180 15.954808 15.953929 15.955541 15.955615 15.954314 15.957314 15.955737 15.956872 15.956633 2.494360 2.466800 2.509895 2.822095 2.815157 2.816506 1.572154 1.482471 1.818661 1.568989 1.546399 1.550369 1.679492 1.843384 1.642133 1.573038 1.522238 1.507746 1.797744 1.666082 1.905753 1.651077 1.518049 1.550054 1.525129 1.961208 1.460088 1.468198 1.678752 1.643448 1.556329 1.458666 1.658401 1.519044 1.401098 1.719689 1.354340 1.323432 1.309873 1.297527 1.417663 1.369365 1.346843 1.373177 1.399326 1.375871 1.402506 1.496829 1.300731 1.855518 1.824008 2.405825 2.312247 1.538249 2.267727 2.330398 1.412182 2.325092 2.451256 2.375424 2.512081 1.510460 2.279580 1.861354 2.169684 2.178968 2.639128 2.300025 1.750882 1.469333 1.359423 1.097369 1.137138 1.311860 1.589996 1.245251 1.210842 1.386590 1.381064 1.401080 1.420728 1.503077 1.573416 1.319554 1.286703 1.377509 1.278568 1.773818 1.295753 1.548496 1.556638 1.376635 1.799544 1.970074 1.492382 1.574886 1.737198 1.752011 1.770077 1.632500 1.259196 1.522708 1.633255 1.405900 1.578548 1.463668 1.546608 1.557539 1.544829 1.682867 1.532398 1.506254 1.755565 1.632918 1.584986 1.845432 1.925774 2.183698 1.532146 1.961843 1.775041 1.961564 1.722003 1.943730 1.865936 1.865481 1.970504 2.153975 2.023903 2.087730 1.959395 2.174883 2.147888 2.071227 2.174588 2.356991 2.311825 2.034167 1.926305 2.476641 2.455196 2.527919 2.004468 2.429758 2.268783 1.990497 2.175023 2.336418 2.088472 3.286199 2.084893 2.106018 1.979177 2.294763 2.560772 2.314385 2.506891 2.584349 2.578766 2.448977 2.364763 2.584266 2.518734 2.571204 2.532288 2.740429 2.684991 2.708217 2.637094 2.670281 2.794417 2.730724 2.697134 2.782114 2.710206 2.842148 2.762546 2.925726 2.877389 2.918801 2.919298 2.978911 2.919102 2.879178 2.921338 2.587253 2.632060 2.607678 2.757429 2.697350 2.709859 2.653184 2.902397 2.854551 2.697606 3.057855 2.898496 2.700530 2.893482 2.961090 2.859159 2.752581 2.927202 2.973138 3.643702 3.093357 3.078376 3.205723 4.718895 5.040713 5.097412 5.315828 5.361485 5.362220 57.408574 57.402598 57.402053 57.403264 57.405974 57.411133 57.403161 57.405470 57.384995 57.381471 57.398260 57.404517 57.384888 57.386771 57.382708 80.066954 105.851310 105.849371 105.847537 105.839136 105.839125 105.839554 1.082645934612D+03 PT6586S Tue Dec 5 23:50:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N 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 -0.248854 -0.253960 -0.203123 -0.204876 -0.188216 -0.180217 0.025769 -0.450408 -0.319204 -0.613922 0.455815 0.258611 0.221284 0.137356 -0.392347 -0.368208 -0.228439 -0.218621 -0.266922 -0.264258 -0.702019 -0.686420 0.265388 0.233583 0.288472 0.256015 0.284287 0.267740 0.275909 0.238400 0.242844 0.216265 0.224643 0.228765 0.223712 0.217133 0.248669 0.270164 0.256305 0.228839 0.224048 0.00000 -18.76205 -14.21055 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13242 0.85925 0.95260 0.90022 1.24705 0.98022 1.18386 0.46960 0.15791 0.37632 1.13241 0.85925 0.95127 0.90268 1.00314 1.19301 1.21848 0.16759 0.39706 0.43508 1.13253 0.85913 0.97539 0.85974 1.01942 1.30670 1.05127 0.37516 0.44174 0.21533 1.13252 0.85916 0.97480 0.85575 1.26924 1.07164 1.03831 0.42744 0.25509 0.35828 1.13274 0.85884 0.98640 0.94551 0.99063 1.27848 1.02261 0.23782 0.40384 0.35456 1.13276 0.85883 0.99109 0.93115 0.98507 1.24624 1.05420 0.25164 0.38615 0.36638 1.15968 0.83046 0.89350 0.66199 0.94085 1.00624 0.95647 0.07045 0.17933 0.28869 1.17430 0.81414 0.72429 0.66601 0.82770 0.94462 0.88049 0.06256 0.20705 0.12650 1.17425 0.81394 0.72193 0.66980 0.88945 0.84512 0.92276 0.06094 0.06096 0.14784 1.17422 0.81410 0.71875 0.72856 0.84979 0.95395 0.88505 0.08341 0.24174 0.13046 1.17444 0.81385 0.75947 0.40438 0.90715 0.91572 0.74089 -0.21289 -0.12077 0.18177 1.17464 0.81387 0.80444 0.25046 0.72555 0.86181 0.84373 0.16771 0.03976 0.05150 1.17465 0.81391 0.80315 0.26798 0.80968 0.86630 0.75115 0.04192 0.08820 0.14998 1.17438 0.81380 0.75954 0.44165 0.95607 0.76054 0.85469 -0.12683 -0.02495 0.22460 1.17439 0.81402 0.75390 0.56219 0.93878 0.91176 0.76233 0.15666 0.06136 0.24200 1.17439 0.81400 0.75590 0.56643 0.92606 0.93881 0.74771 0.13193 0.07687 0.22336 1.17444 0.81410 0.75918 0.53608 0.91392 0.94727 0.73427 -0.02424 0.14689 0.22740 1.17440 0.81415 0.75448 0.54435 0.93679 0.91285 0.76040 0.09052 -0.00031 0.23407 1.17446 0.81419 0.75207 0.60597 0.94001 0.68613 0.94364 0.11103 0.07371 0.16324 1.17445 0.81418 0.75152 0.60849 0.84019 0.83819 0.89428 0.11953 0.10216 0.11941 1.17422 0.81440 0.72719 0.68098 0.86917 0.92026 0.93305 0.11661 0.19965 0.22571 1.17423 0.81441 0.72787 0.67441 0.92631 0.89590 0.89642 0.21557 0.16889 0.16946 0.51054 0.22274 0.51207 0.25192 0.50436 0.21176 0.51037 0.23650 0.51076 0.22678 0.51258 0.21833 0.50749 0.21408 0.51456 0.24825 0.51413 0.24436 0.51611 0.26169 0.51083 0.25721 0.51043 0.25429 0.51556 0.25474 0.50706 0.28100 0.50853 0.24685 0.50645 0.24414 0.50859 0.24474 0.50855 0.26262 0.50687 0.27359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N 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 -0.259441 -0.259968 -0.236413 -0.242253 -0.211424 -0.203502 0.012355 -0.427659 -0.306995 -0.580027 0.436011 0.266522 0.233081 0.166516 -0.377400 -0.355449 -0.229299 -0.221706 -0.264431 -0.262387 -0.661235 -0.663476 0.266718 0.236006 0.283876 0.253135 0.262460 0.269088 0.278428 0.237197 0.241506 0.222203 0.231959 0.235275 0.229701 0.211942 0.244624 0.249410 0.246674 0.228832 0.219549 0.00000 -5.98806631e-01 1.23617548e+00 -5.13302450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5220 3.1420 -1.3047 3.7271 -113.0087 -118.5252 -132.1834 11.7727 0.9635 0.8722 8.2304 2.7139 -10.9443 11.7727 0.9635 0.8722 -62.1378 -31.9951 47.7313 -28.1061 106.7653 12.4883 -7.2126 -2.3719 17.8601 -4.3668 -6375.1773 -3182.3429 -395.2544 118.8869 -218.8283 271.4910 -40.3515 -95.9240 -69.7326 -1642.8879 -1294.3954 -674.0271 3.4425 -11.5423 -33.6045 0 -1087.6811338 3.446E-9 2.387E-5 6.1191063,2.0177297,-8.136836,8.7527355,0.7163651,0.6484635 C01 [X(C15H19N1O6)] -0.5988066 1.2361755 -0.5133025 @ -0.000009357 0.000041315 0.000011765 -0.000052147 -0.000042230 0.000023982 -0.000000640 0.000009172 0.000060756 -0.000002038 -0.000042924 -0.000006941 -0.000030198 -0.000019909 -0.000026750 0.000040173 -0.000024774 0.000010515 -0.000010740 0.000008449 -0.000026021 0.000013611 -0.000019319 -0.000036483 0.000024384 -0.000012540 -0.000003596 -0.000010157 0.000008219 0.000079451 -0.000042522 -0.000012986 0.000038981 -0.000011375 -0.000064501 -0.000082972 0.000031257 0.000106700 -0.000035756 0.000023342 -0.000050718 -0.000011304 -0.000015573 0.000008195 -0.000000636 0.000026937 0.000017454 0.000009799 0.000000359 0.000019482 0.000007623 0.000023487 -0.000009746 -0.000002310 -0.000006868 -0.000005346 -0.000033356 -0.000008750 -0.000006280 0.000003250 -0.000000215 0.000007526 0.000026523 0.000016046 0.000023718 0.000000239 -0.000004796 0.000009560 0.000006974 0.000004199 -0.000002428 -0.000004796 0.000012781 0.000023901 0.000025042 -0.000002747 0.000038083 -0.000013419 0.000014557 0.000001336 -0.000010170 -0.000004503 -0.000000517 -0.000001475 -0.000009102 -0.000006362 -0.000002093 -0.000000736 0.000002445 0.000012855 0.000009044 -0.000002826 0.000001163 0.000002634 -0.000009091 0.000007658 0.000001933 0.000003752 -0.000004597 -0.000003311 0.000002537 0.000005689 -0.000000505 0.000014363 -0.000001495 0.000004078 -0.000018689 -0.000017647 -0.000007035 -0.000003037 -0.000004345 0.000000954 -0.000001975 -0.000021980 0.000001235 0.000004137 0.000008017 -0.000005674 -0.000001481 -0.000002732 -0.000012020 0.000007335 0.000010593 290.1635999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,10,8,11,9,14,12,13,7,3,4,5,6,1,2/E:(1,2)(3,4)(14,15)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:41OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s1s3s9;s2s4s9;s7s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s10;s10;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000220373 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,10,8,11,9,14,12,13,7,3,4,5,6,1,2/E:(1,2)(3,4)(14,15)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:41OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s1s3s9;s2s4s9;s7s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s10;s10;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22083.inp" -scrdir="/scratch/" chk=000220373-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000048 0.092464 0.026862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.958618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.9692028071 258 604 258 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1635999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,10,8,11,9,14,12,13,7,3,4,5,6,1,2/E:(1,2)(3,4)(14,15)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:41OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s1s3s9;s2s4s9;s7s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s10;s10;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.857221 0.000000 2.335925 3.170055 0.000000 4.757744 2.331046 3.767028 0.000000 3.938255 6.480782 4.454398 5.819455 0.000000 6.169110 8.528202 6.378372 7.507610 2.274174 0.000000 5.155888 7.290736 5.350225 6.254724 1.294502 1.292197 0.000000 3.183824 3.774538 3.339155 2.893082 3.165662 5.078295 3.789375 0.000000 2.388884 2.391584 2.485036 2.487195 4.191787 6.301089 5.049825 1.555221 0.000000 3.907204 4.472447 3.279781 3.186900 2.843112 4.334499 3.107901 1.554911 2.608443 0.000000 5.193896 5.832836 4.766186 4.200345 2.910486 3.656921 2.543894 2.537487 3.935950 1.519970 0.000000 1.389417 2.884185 1.251405 3.548811 4.011170 6.157855 5.037917 2.545022 1.533024 3.034539 4.494581 0.000000 3.661701 1.387693 2.936999 1.252900 5.453142 7.393355 6.131047 2.563108 1.532253 3.210515 4.491476 2.524124 0.000000 5.698802 7.034175 5.581226 5.576704 2.395915 2.381633 1.484597 3.482215 4.930766 2.626954 1.425209 5.280293 5.736233 0.000000 6.314559 6.199227 5.709065 4.172450 4.304584 4.773057 3.803308 3.334012 4.648559 2.519869 1.421773 5.471575 4.819550 2.413764 0.000000 7.080608 8.282662 6.978164 6.631986 3.599022 2.749122 2.454181 4.720822 6.227112 3.922498 2.493493 6.680024 6.941593 1.417256 2.812736 0.000000 7.576246 7.567082 7.074568 5.480521 5.075108 4.979465 4.282049 4.594387 5.988781 3.840587 2.479860 6.822155 6.185166 2.799987 1.409606 2.435295 0.000000 7.914111 8.515231 7.629574 6.592297 4.795607 4.143420 3.758454 5.175145 6.675716 4.397730 2.880261 7.348064 7.132537 2.439530 2.448828 1.405033 1.416119 0.000000 1.501273 4.985362 2.786763 6.008899 4.351036 6.374612 5.585031 4.471828 3.791707 4.864599 6.100298 2.461095 4.937549 6.402751 7.340351 7.780118 8.564790 8.762075 0.000000 5.311302 1.497792 4.295382 2.783146 7.809216 9.751500 8.516446 5.022282 3.795619 5.532901 6.806418 4.277578 2.461517 8.110740 6.936565 9.285594 8.259261 9.351730 6.334399 0.000000 2.497817 6.012257 3.301595 6.564426 3.488198 5.207363 4.633676 4.649947 4.446552 4.671238 5.667694 3.187813 5.676417 5.679835 7.025799 6.990536 8.123881 8.112538 1.530430 7.358206 0.000000 6.240891 2.490279 5.607542 3.366458 8.666675 10.617418 9.342867 5.645824 4.542465 6.378975 7.496147 5.349800 3.249484 8.820747 7.446029 9.896804 8.668849 9.828751 7.409750 1.530741 8.491276 0.000000 2.976451 4.549891 3.779649 3.966116 2.526031 4.563461 3.325087 1.103316 2.175787 2.181981 2.840058 2.832603 3.492177 3.344832 3.849600 4.569792 4.936123 5.241399 4.180774 5.905074 4.227032 6.491161 0.000000 4.123758 3.983705 4.271246 2.707709 3.960136 5.647841 4.369711 1.105693 2.161875 2.182957 2.700875 3.479589 2.707324 3.750071 3.042115 4.767015 4.206638 4.952274 5.493472 5.061876 5.735440 5.413008 1.790546 0.000000 2.417835 2.605289 3.277679 3.160798 4.680225 6.864773 5.629990 2.172802 1.106014 3.535270 4.707456 2.135617 2.139803 5.589983 5.388834 6.834386 6.651368 7.293813 3.910423 4.034782 4.769862 4.509194 2.421715 2.519279 0.000000 3.488183 4.771677 2.781916 3.915546 2.344491 3.923106 2.801917 2.181997 2.900037 1.101515 2.178796 2.738729 3.699099 2.822301 3.397585 4.208707 4.611031 4.940694 4.154629 5.907139 3.753623 6.926353 2.478492 3.087343 3.834217 0.000000 4.395384 4.065217 3.223856 2.506884 3.895747 5.243323 4.082235 2.173305 2.775506 1.103307 2.139294 3.249583 2.816200 3.435139 2.609750 4.589911 3.997038 4.815658 5.354264 4.892294 5.307743 5.794701 3.079912 2.554499 3.813718 1.784998 0.000000 6.343259 5.569680 5.531881 3.372458 5.001859 5.743611 4.695515 3.333655 4.390472 2.668570 2.162178 5.342729 4.223914 3.406195 1.096030 3.908641 2.174896 3.441447 7.458436 6.131785 7.339106 6.576959 4.102232 2.893876 5.152984 3.662640 2.350793 0.000000 7.611561 9.178804 7.665049 7.641534 3.845118 2.388768 2.610452 5.540529 7.030462 4.791554 3.465957 7.361020 7.866830 2.166922 3.905312 1.093198 3.439309 2.186026 8.173871 10.245137 7.237906 10.884883 5.224893 5.667127 7.586781 4.908107 5.537921 5.001106 0.000000 8.443243 8.024078 7.847240 5.809179 6.150399 6.047720 5.377289 5.366417 6.672525 4.692512 3.463359 7.614370 6.668255 3.895262 2.172683 3.429718 1.095332 2.181744 9.495131 8.557020 9.131052 8.840191 5.805939 4.826145 7.310831 5.537676 4.668469 2.500624 4.352153 0.000000 8.973678 9.564677 8.720631 7.590734 5.732719 4.791447 4.624102 6.233673 7.743341 5.491959 3.974739 8.437000 8.178504 3.433649 3.443666 2.170423 2.186791 1.094478 9.805714 10.365066 9.108356 10.784701 6.260214 5.951287 8.326930 6.019422 5.883596 4.349716 2.525461 2.522546 0.000000 2.052183 5.553399 3.788577 6.763246 4.981243 6.997172 6.259170 5.143940 4.430647 5.741513 6.918189 3.287569 5.623908 7.147161 8.159423 8.486777 9.350677 9.500368 1.101511 6.913749 2.198691 7.862777 4.712581 6.092255 4.286451 5.102554 6.292299 8.296139 8.821043 10.285420 10.521857 0.000000 2.123773 4.780673 2.510248 6.019055 5.137390 7.095166 6.299770 4.980966 4.085032 5.238356 6.587453 2.609259 4.945781 7.023958 7.757712 8.426148 9.043780 9.343775 1.104451 5.978034 2.193572 7.176716 4.904612 5.992428 4.314377 4.511221 5.523288 7.764039 8.879374 9.930285 10.408654 1.810143 0.000000 5.726258 2.122227 4.330069 2.464013 7.765203 9.544649 8.336003 5.046387 4.042106 5.266020 6.459552 4.518681 2.575478 7.814525 6.466597 8.932155 7.760922 8.910281 6.712094 1.103873 7.559026 2.191884 6.037109 5.065160 4.527888 5.677043 4.453241 5.596251 9.924595 7.998497 9.902569 7.422987 6.332806 0.000000 5.490028 2.054645 4.431204 3.766383 8.348324 10.336669 9.136767 5.769099 4.408452 6.243262 7.605639 4.559691 3.270221 8.860646 7.847870 10.094813 9.200547 10.247251 6.312627 1.101308 7.435033 2.198558 6.578497 5.949689 4.603319 6.458860 5.629028 7.085390 11.018842 9.544016 11.281803 6.842335 5.796357 1.809034 0.000000 3.446124 6.930396 4.154717 7.601395 4.334757 5.767736 5.396461 5.754386 5.514016 5.710085 6.652498 4.186899 6.697021 6.555534 8.027280 7.808877 9.084005 8.991421 2.165060 8.230178 1.105965 9.407012 5.308822 6.840247 5.802057 4.739154 6.318164 8.371447 7.953776 10.108026 9.954723 2.517880 2.573506 8.441747 8.203477 0.000000 2.835692 5.818202 2.819838 6.111813 3.223273 4.799904 4.205849 4.382802 4.290213 4.067218 5.065990 3.026092 5.366770 5.142610 6.398214 6.465204 7.506205 7.538831 2.184240 7.076942 1.102368 8.299692 4.151932 5.486459 4.856470 3.042189 4.604907 6.698792 6.772793 8.498686 8.545644 3.112477 2.504254 7.121580 7.196769 1.788649 0.000000 2.709757 6.383857 3.922345 6.720146 2.792743 4.518701 3.984407 4.411716 4.498517 4.537559 5.321469 3.530782 5.884725 5.143384 6.714664 6.383937 7.707714 7.569188 2.186749 7.803322 1.102638 8.813973 3.761351 5.441027 4.723351 3.709900 5.357090 7.148894 6.545950 8.746400 8.523331 2.576639 3.109905 8.016756 8.002913 1.792474 1.788072 0.000000 6.366629 2.798431 5.806348 2.906418 8.353195 10.210199 8.925853 5.227126 4.376472 5.979402 6.933230 5.443176 3.080917 8.272264 6.736528 9.251315 7.880228 9.077038 7.658249 2.182258 8.623187 1.102936 6.101825 4.802620 4.361311 6.674083 5.408983 5.839196 10.262417 7.979982 9.989170 8.143019 7.556912 2.517726 3.111482 9.607022 8.398463 8.827934 0.000000 6.123147 2.724494 5.866871 4.043400 8.861415 10.919461 9.642213 5.886964 4.678619 6.824711 7.978126 5.450189 3.650451 9.231134 8.039164 10.341545 9.267736 10.356716 7.286301 2.183783 8.489839 1.103621 6.593637 5.682461 4.392267 7.323245 6.387384 7.249104 11.286456 9.496420 11.321642 7.590423 7.097329 3.108497 2.551211 9.376533 8.440943 8.784257 1.796450 0.000000 7.256239 3.444187 6.451215 4.177009 9.671763 11.572676 10.306363 6.661693 5.587184 7.282709 8.368571 6.322947 4.221845 9.729040 8.218439 10.770282 9.403054 10.623925 8.359143 2.168397 9.445352 1.105803 7.547006 6.405071 5.606220 7.830959 6.601393 7.281807 11.783313 9.486670 11.554031 8.826937 8.038929 2.554690 2.539948 10.331440 9.209398 9.822711 1.788692 1.789497 0.000000 C15H19NO6 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 0 290.1635999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,10,8,11,9,14,12,13,7,3,4,5,6,1,2/E:(1,2)(3,4)(14,15)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:41OOO1O1O1O1NCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s1s3s9;s2s4s9;s7s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s10;s10;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3595706 0.1751458 0.1229892 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= 14535 NPrTT= 74439 LenC2= 12403 LenP2D= 38582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.07154038166 -1087.15110682211 -0.079566440450 -1084.71321479923 2.437892022878 -1087.36152183253 -2.648307033295 -1087.39042556460 -0.028903732072 -1087.42256511280 -0.032139548203 -1087.64294169326 -0.220376580458 -1087.67488705844 -0.031945365179 -1087.67971397665 -0.004826918208 -1087.68091961256 -0.001205635911 -1087.68102139975 -0.000101787188 -1087.68104289769 -0.000021497944 -1087.68105208998 -0.000009192290 -1087.68105836567 -0.000006275690 -1087.68101523156 0.000043134115 -1087.68100496833 0.000010263222 -1087.68101580637 -0.000010838038 -1087.68101607990 -0.000000273526 -1087.68101615262 -0.000000072727 -1087.68101620094 -0.000000048314 -1087.68101620287 -0.000000001929 -1087.68101620300 -0.000000000133 -1087.68101620303 -0.000000000025 -1087.68101620 23 1.082646497531e+03 -6.203379552925e+03 2.203082836383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863167. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.50D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 7.42D+02 9.72D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.31D+00 9.66D-02. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.80D-04 2.13D-03. 86 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.33D-07 2.44D-05. 12 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.06D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.64D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 593 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.368 3.916 225.210 3.068 -5.015 118.165 424.739 13.771 425.326 -3.763 -26.351 227.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3970.500S Wed Dec 6 00:07:28 2017 -18.81102 -18.80620 -18.80067 -18.79992 -18.76958 -18.76206 -14.21054 -10.03795 -10.03300 -9.97565 -9.96072 -9.95410 -9.94924 -9.94004 -9.93553 -9.93356 -9.93092 -9.92635 -9.91157 -9.90486 -9.89876 -9.88466 -1.10888 -1.01592 -1.00705 -0.95233 -0.93774 -0.93178 -0.81673 -0.75719 -0.73915 -0.72417 -0.70380 -0.69192 -0.66125 -0.63438 -0.60280 -0.59116 -0.56913 -0.55525 -0.53393 -0.51534 -0.49182 -0.48969 -0.47169 -0.46834 -0.45627 -0.45220 -0.44542 -0.43338 -0.42897 -0.41818 -0.41132 -0.40987 -0.40617 -0.39615 -0.39084 -0.38451 -0.37346 -0.36437 -0.35944 -0.35350 -0.34832 -0.34279 -0.33998 -0.33239 -0.32887 -0.32477 -0.31754 -0.31003 -0.30656 -0.29721 -0.29141 -0.26789 -0.26323 -0.26003 -0.25590 -0.25516 -0.24422 -0.23574 -0.23404 -0.22883 -0.13606 -0.06175 -0.05739 -0.05120 -0.04599 0.04462 0.05457 0.05558 0.07091 0.08141 0.08908 0.09706 0.10020 0.10370 0.11231 0.11403 0.11963 0.12579 0.13252 0.13478 0.13808 0.14830 0.15115 0.15691 0.16036 0.16211 0.16646 0.17387 0.17680 0.18006 0.18664 0.19125 0.19620 0.20195 0.20230 0.20537 0.21305 0.21627 0.22028 0.23049 0.24387 0.24666 0.24950 0.25566 0.26288 0.26451 0.27101 0.27276 0.27781 0.28290 0.29243 0.29743 0.30040 0.30509 0.31147 0.31717 0.32669 0.33387 0.34149 0.34551 0.35064 0.35304 0.36064 0.37416 0.37657 0.38075 0.38746 0.39196 0.39564 0.40210 0.41254 0.41371 0.43130 0.43973 0.44841 0.46183 0.46478 0.46977 0.48469 0.49100 0.49717 0.51907 0.52911 0.52954 0.54235 0.54885 0.55830 0.57210 0.57657 0.59680 0.61380 0.62463 0.63307 0.65740 0.66403 0.68104 0.69139 0.70326 0.71533 0.74506 0.74748 0.76890 0.78664 0.79287 0.80014 0.81634 0.82743 0.83707 0.85124 0.86013 0.87294 0.88846 0.89749 0.90653 0.91822 0.91956 0.92921 0.94059 0.95161 0.96310 0.98449 0.98606 1.01475 1.02598 1.03454 1.07244 1.07427 1.08450 1.09719 1.10572 1.10762 1.11373 1.12658 1.13548 1.15048 1.15549 1.18182 1.19461 1.23507 1.23683 1.26590 1.27847 1.30740 1.34933 1.35755 1.41934 1.45920 1.47014 1.59267 1.67190 1.72563 1.75235 1.76579 1.79225 22.28852 22.39124 22.48225 22.48492 22.49612 22.51966 22.55583 22.60549 22.60910 22.62115 22.64308 22.65657 22.67890 22.69432 22.75569 31.34101 41.45590 41.50453 41.51958 41.55235 41.55426 41.57539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N 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 -0.259540 -0.259982 -0.236517 -0.242281 -0.211439 -0.203515 0.012371 -0.427732 -0.306991 -0.579939 0.436252 0.266843 0.233099 0.166562 -0.377499 -0.355478 -0.229317 -0.221729 -0.264360 -0.262369 -0.661284 -0.663492 0.266719 0.235966 0.283834 0.253063 0.262397 0.269084 0.278425 0.237202 0.241510 0.222200 0.231938 0.235271 0.229696 0.211944 0.244615 0.249409 0.246680 0.228834 0.219549 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 O O O O N C C C C C C C C C C C C C C C -0.259540 -0.259982 -0.236517 -0.242281 -0.211439 -0.203515 0.012371 0.074953 -0.023157 -0.064479 0.436252 0.266843 0.233099 0.166562 -0.108415 -0.077052 0.007886 0.019781 0.189778 0.202598 0.044684 0.031571 0.00000 6.65850538e-01 -1.18227302e+00 -5.55722950e-01 2.33367633e+02 3.91610483e+00 2.25210392e+02 3.06796272e+00 -5.01475194e+00 1.18164502e+02 -12.3687 -11.1993 -2.0346 -0.0006 -0.0004 -0.0003 1.9122 25.9948 27.7701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5489 25.9729 27.7242 34.6508 47.8879 52.0557 58.5134 73.6436 90.0889 95.7659 106.0675 124.7485 139.7587 146.1412 181.2453 205.5779 231.7564 254.7334 264.2070 278.5064 290.8450 314.2934 342.8183 352.1856 378.2611 401.1133 425.4245 439.8384 480.6126 509.7276 535.1505 559.8169 598.6431 648.0663 656.2709 673.8109 707.2883 724.0091 735.0244 760.4037 774.4267 786.0980 793.0931 802.3343 817.2838 824.0105 840.9469 860.3459 892.7224 910.8726 971.1178 983.2585 1001.0178 1005.8394 1011.4503 1023.7957 1051.4968 1066.2577 1082.7325 1093.8871 1095.6259 1116.8445 1136.9150 1149.7820 1154.8993 1157.8873 1173.0702 1188.5287 1207.3259 1217.3063 1229.4059 1269.4473 1273.7303 1278.4807 1293.2164 1305.7690 1323.3455 1347.5803 1354.5886 1357.7830 1362.2736 1388.5195 1389.5907 1394.8306 1434.2279 1457.1146 1457.9460 1460.8719 1461.7079 1462.7855 1471.2989 1477.1821 1482.9810 1484.2202 1577.4784 1609.4366 1633.1834 1637.1644 2993.1224 2997.7406 3010.3975 3028.6066 3029.2398 3031.6867 3034.1333 3076.1422 3088.8695 3091.9444 3094.9760 3098.9324 3099.2403 3122.1351 3123.8440 3133.5820 3149.0627 3164.8740 3183.6179 4.5998 4.7270 4.8296 4.2363 5.2412 3.8547 4.8043 4.2857 4.5552 4.7540 5.9068 4.6431 3.9956 5.1728 2.0075 1.2953 1.6355 4.1377 3.4738 2.6807 3.2502 3.4006 5.4418 4.5733 4.6211 4.1529 3.5382 3.4409 4.3288 4.1069 5.3778 6.1647 5.4090 6.8984 3.3073 5.4761 4.0927 3.8266 3.8762 1.8975 4.2870 1.5932 1.6040 1.4361 1.7618 3.8244 2.9411 4.2653 1.4733 2.5220 1.5756 2.4528 1.3575 2.4277 2.6944 2.7784 2.1623 3.6933 3.9607 2.2434 2.1995 3.0203 1.8094 2.4342 1.6905 1.7264 1.1006 1.1184 3.0634 5.9849 1.8631 1.3955 1.1179 1.1245 1.3806 1.3722 1.4661 1.4037 1.4143 1.3872 3.3879 1.2367 5.8487 1.2304 2.3578 1.0948 1.0925 1.0976 1.0497 1.0446 2.3169 1.1381 1.0713 1.0522 6.3815 6.6849 8.8916 9.5831 1.0359 1.0371 1.0616 1.0676 1.0682 1.0641 1.0600 1.0997 1.0973 1.0984 1.1028 1.1034 1.1034 1.1068 1.1047 1.0876 1.0912 1.0955 1.0977 0.0003 0.0019 0.0022 0.0030 0.0071 0.0062 0.0097 0.0137 0.0218 0.0257 0.0392 0.0426 0.0460 0.0651 0.0389 0.0323 0.0518 0.1582 0.1429 0.1225 0.1620 0.1979 0.3768 0.3342 0.3896 0.3937 0.3773 0.3922 0.5891 0.6287 0.9074 1.1383 1.1421 1.7070 0.8392 1.4649 1.2063 1.1818 1.2338 0.6464 1.5148 0.5801 0.5944 0.5447 0.6933 1.5300 1.2254 1.8602 0.6918 1.2328 0.8755 1.3972 0.8015 1.4471 1.6240 1.7158 1.4086 2.4740 2.7357 1.5816 1.5556 2.2197 1.3780 1.8960 1.3285 1.3637 0.8923 0.9308 2.6309 5.2253 1.6591 1.3249 1.0686 1.0829 1.3604 1.3785 1.5127 1.5019 1.5290 1.5068 3.7043 1.4048 6.6540 1.4104 2.8575 1.3695 1.3682 1.3801 1.3214 1.3170 2.9551 1.4631 1.3882 1.3657 9.3562 10.2021 13.9733 15.1336 5.4679 5.4911 5.6685 5.7693 5.7755 5.7625 5.7494 6.1311 6.1687 6.1868 6.2240 6.2431 6.2446 6.3565 6.3514 6.2919 6.3758 6.4650 6.5551 0.4424 1.4010 1.7115 1.5672 0.2933 1.7425 1.1625 0.4390 0.7243 1.0275 0.6410 5.7664 0.5138 0.6530 3.2517 3.4887 0.3935 3.6161 0.9842 3.3293 8.4106 6.2340 14.6460 5.4817 6.6523 2.4063 0.1011 5.0468 3.3887 9.9320 0.7634 5.3346 6.0891 5.1817 3.2140 16.3588 0.4761 13.8098 23.3122 7.2628 8.9245 49.7065 11.9305 7.1117 8.5039 1.6998 3.0582 3.0755 0.6258 11.0314 2.9796 1.2935 0.7774 9.1260 36.8405 86.1863 53.2225 29.5132 44.2544 37.1796 44.9443 235.7812 6.3927 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