Gaussian 09 GINC-KIMIK2078 CBGUSER 000276115 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:11,7,8,5,4,14,3,12,13,1,9,10,2,6/E:(8,9)(11,12)/CRV:6.3,8.3,9.3,11.3,12.3,14.3/rA:36CCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2;s2;s5;s6;s6;s8;s9;s10;s12s13;s1;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15083.inp" -scrdir="/scratch/" chk=000276115.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 000276115 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 2 3 15 16 6 7 17 4 18 19 5 20 21 8 22 23 9 10 24 25 26 11 27 28 12 29 13 30 31 32 33 14 34 14 35 36 1.5437 1.5339 1.1065 1.107 1.5165 1.5346 1.1211 1.5344 1.1067 1.1087 1.5345 1.1071 1.1069 1.5352 1.1068 1.1071 1.4037 1.4034 1.095 1.0955 1.0965 1.5272 1.1075 1.1076 1.3969 1.0881 1.3978 1.088 1.096 1.0959 1.0956 1.3988 1.0885 1.3979 1.0885 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 15 1 1 1 6 6 7 1 1 1 4 4 18 3 3 3 5 5 20 4 4 4 8 8 22 2 2 9 2 2 2 24 24 25 5 5 5 11 11 27 6 6 12 6 6 13 8 8 8 31 31 32 9 9 14 10 10 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 15 16 15 16 16 6 7 17 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 8 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 28 27 28 28 12 29 29 13 30 30 31 32 33 32 33 33 14 34 34 14 35 35 13 36 36 111.9115 110.0755 109.1719 109.9253 109.8633 105.7025 111.4165 110.7484 107.7864 110.1841 108.897 107.6864 111.4323 110.0249 109.6692 109.9269 109.9318 105.6969 111.3774 109.839 109.9375 109.8291 109.8808 105.8275 111.5081 109.9763 109.9144 109.8019 109.7921 105.6841 121.1114 119.6618 119.2266 111.327 111.9725 111.005 107.5474 107.6019 107.1641 111.7142 109.8654 109.8415 109.7108 109.6988 105.8408 120.3141 119.8729 119.813 120.3134 120.093 119.5936 111.585 111.6051 111.1989 107.3527 107.4293 107.4422 120.2447 119.8506 119.9047 120.2296 119.8112 119.9592 119.6716 120.1434 120.185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 10 10 2 2 9 9 5 5 5 27 27 27 28 28 28 6 6 29 29 6 6 30 30 9 9 34 34 10 10 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 17 6 7 17 6 7 17 4 18 19 4 18 19 4 18 19 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 5 20 21 5 20 21 5 20 21 8 22 23 8 22 23 8 22 23 11 27 28 11 27 28 11 27 28 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 64.0871 -172.8935 -55.331 -58.4669 64.5525 -177.885 -174.0702 -51.0508 66.5117 178.9325 56.7399 -59.1138 -58.4281 179.3793 63.5256 57.4874 -64.7052 179.4411 61.114 -119.0529 -62.2275 117.6057 179.8702 -0.2966 62.4581 -57.9752 -177.6973 -173.8119 65.7549 -53.9672 -55.1656 -175.5989 64.6791 179.8496 57.9461 -58.1138 -57.9013 -179.8048 64.1354 58.0479 -63.8556 -179.9154 -179.9607 57.9878 -57.9644 -58.0514 179.8971 63.9449 57.9698 -64.0817 179.9661 -179.9889 -57.9908 58.0449 -57.8368 64.1613 -179.803 57.9443 179.9424 -64.0219 179.8276 -0.24 -0.0063 179.9261 -179.8214 0.1716 0.0149 -179.9921 -60.0121 60.0979 -179.9421 177.9009 -61.9891 57.9709 62.0361 -177.8538 -57.8939 -0.0047 179.9798 -179.9371 0.0474 -0.0126 179.9878 179.9943 -0.0053 0.0071 179.9998 -179.9774 0.0154 0.0016 -179.9912 -179.9989 0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7460 LenP2D= 24368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.13D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00246 0.00289 0.00300 0.00310 0.00316 0.00334 0.00406 0.01483 0.02015 0.02082 0.02085 0.02106 0.02112 0.02117 0.02120 0.02124 0.03334 0.03410 0.03415 0.03452 0.03477 0.04122 0.04711 0.04760 0.04773 0.04791 0.04801 0.04927 0.05452 0.05479 0.05523 0.05569 0.05661 0.08382 0.08412 0.08430 0.08433 0.08554 0.12241 0.12256 0.12276 0.12283 0.12298 0.14845 0.14937 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16035 0.16055 0.16080 0.16329 0.18293 0.21772 0.21912 0.21923 0.21974 0.21999 0.22050 0.22848 0.23740 0.24926 0.28426 0.28872 0.29003 0.29027 0.29088 0.29504 0.30615 0.31701 0.31880 0.32742 0.32856 0.32864 0.32905 0.32918 0.32923 0.32937 0.32951 0.33086 0.33601 0.34104 0.34136 0.34181 0.34208 0.34299 0.34756 0.34990 0.35019 0.35047 0.35136 0.35387 0.41543 0.41712 0.45046 0.45741 0.45974 0.49683 RFO step: Lambda=-1.09017907D-08. 1 2 3 0.00134542 0.00000101 0.00000000 0.00000064 0.00000002 0.00000002 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 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 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 2.94167 2.91840 2.09723 2.09751 2.89514 2.93359 2.09800 2.92040 2.09884 2.09452 2.92018 2.09840 2.09891 2.92126 2.09829 2.09793 2.68485 2.67956 2.09024 2.09026 2.08787 2.91804 2.09652 2.09632 2.66822 2.07321 2.67307 2.07387 2.09098 2.09110 2.08949 2.67422 2.07178 2.67048 2.07156 2.07092 1.99100 1.90653 1.89173 1.90930 1.90631 1.85395 1.96147 1.93254 1.87218 1.93837 1.87676 1.87847 1.97198 1.90601 1.91053 1.90666 1.90935 1.85569 1.97767 1.90572 1.90957 1.90639 1.90670 1.85370 1.97790 1.90824 1.90778 1.90588 1.90647 1.85343 2.11247 2.10988 2.06077 1.93143 1.93833 1.94078 1.88073 1.89097 1.87941 1.97248 1.90497 1.90455 1.91202 1.91196 1.85408 2.11241 2.08925 2.08153 2.11504 2.08015 2.08800 1.93646 1.93661 1.94744 1.87747 1.88160 1.88147 2.09892 2.09151 2.09276 2.09619 2.09188 2.09512 2.08305 2.09965 2.10049 1.11173 -2.99248 -0.94740 -1.03086 1.14811 -3.08999 -3.04374 -0.86477 1.18031 -3.14082 1.01665 -1.00840 -0.99974 -3.12546 1.13268 1.02270 -1.10302 -3.12806 1.05616 -2.09735 -1.11960 2.01008 3.11258 -0.04093 1.02283 -1.06521 3.12538 -3.06834 1.12680 -0.96579 -1.01838 -3.10643 1.08417 -3.12305 1.03112 -0.99084 -0.99769 -3.12671 1.13452 1.02705 -1.10197 -3.12392 -3.13602 1.01681 -1.00524 -1.00737 -3.13773 1.12340 1.01335 -1.11701 -3.13906 -3.14056 -1.00839 1.01083 -1.00889 1.12328 -3.14068 1.01112 -3.13989 -1.12067 3.13026 -0.01179 0.00026 3.14139 -3.12952 0.01277 0.00050 -3.14040 -1.04487 1.04127 3.13977 3.11010 -1.08695 1.01155 1.08277 -3.11427 -1.01578 -0.00084 3.14143 3.14122 0.00030 -0.00069 -3.14112 3.14020 -0.00022 0.00064 -3.14097 3.14156 -0.00005 0.00011 -3.14146 3.14054 -0.00104 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00003 2.94154 2.91840 2.09723 2.09752 2.89522 2.93355 2.09799 2.92036 2.09885 2.09454 2.92017 2.09841 2.09892 2.92123 2.09830 2.09794 2.68480 2.67957 2.09027 2.09029 2.08790 2.91794 2.09654 2.09633 2.66825 2.07320 2.67305 2.07387 2.09101 2.09112 2.08952 2.67419 2.07178 2.67051 2.07156 2.07092 1.99092 1.90664 1.89175 1.90929 1.90635 1.85388 1.96165 1.93258 1.87217 1.93814 1.87674 1.87851 1.97203 1.90601 1.91050 1.90668 1.90934 1.85564 1.97763 1.90574 1.90959 1.90638 1.90671 1.85369 1.97790 1.90826 1.90776 1.90590 1.90648 1.85342 2.11249 2.10979 2.06083 1.93153 1.93832 1.94081 1.88072 1.89088 1.87938 1.97251 1.90497 1.90453 1.91204 1.91198 1.85403 2.11239 2.08924 2.08156 2.11499 2.08017 2.08803 1.93652 1.93668 1.94746 1.87744 1.88153 1.88141 2.09890 2.09152 2.09276 2.09619 2.09193 2.09507 2.08307 2.09964 2.10047 1.11152 -2.99284 -0.94768 -1.03108 1.14774 -3.09028 -3.04395 -0.86513 1.18003 -3.14141 1.01598 -1.00899 -1.00025 -3.12605 1.13217 1.02212 -1.10367 -3.12865 1.05484 -2.09920 -1.12092 2.00823 3.11135 -0.04269 1.02312 -1.06498 3.12565 -3.06797 1.12712 -0.96544 -1.01813 -3.10623 1.08440 -3.12387 1.03032 -0.99165 -0.99846 -3.12745 1.13376 1.02624 -1.10275 -3.12472 -3.13600 1.01679 -1.00524 -1.00736 -3.13775 1.12340 1.01336 -1.11703 -3.13906 -3.14060 -1.00839 1.01076 -1.00890 1.12332 -3.14072 1.01111 -3.13987 -1.12072 3.12984 -0.01223 0.00035 3.14147 -3.12910 0.01324 0.00041 -3.14043 -1.04482 1.04137 3.13984 3.11012 -1.08688 1.01160 1.08283 -3.11417 -1.01569 -0.00086 3.14139 3.14120 0.00027 -0.00066 -3.14106 3.14018 -0.00022 0.00060 -3.14097 3.14154 -0.00003 0.00015 -3.14147 3.14055 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006073 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.378012e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 2 3 15 16 6 7 17 4 18 19 5 20 21 8 22 23 9 10 24 25 26 11 27 28 12 29 13 30 31 32 33 14 34 14 35 36 1.5567 1.5444 1.1098 1.11 1.532 1.5524 1.1102 1.5454 1.1107 1.1084 1.5453 1.1104 1.1107 1.5459 1.1104 1.1102 1.4208 1.418 1.1061 1.1061 1.1049 1.5442 1.1094 1.1093 1.412 1.0971 1.4145 1.0974 1.1065 1.1066 1.1057 1.4151 1.0963 1.4132 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 15 1 1 1 6 6 7 1 1 1 4 4 18 3 3 3 5 5 20 4 4 4 8 8 22 2 2 9 2 2 2 24 24 25 5 5 5 11 11 27 6 6 12 6 6 13 8 8 8 31 31 32 9 9 14 10 10 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 15 16 15 16 16 6 7 17 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 8 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 28 27 28 28 12 29 29 13 30 30 31 32 33 32 33 33 14 34 34 14 35 35 13 36 36 114.076 109.2361 108.3884 109.395 109.2236 106.2236 112.3842 110.7262 107.2679 111.0605 107.5304 107.6284 112.9859 109.2064 109.4656 109.2435 109.3976 106.3229 113.312 109.19 109.4102 109.2278 109.2458 106.2089 113.3253 109.3343 109.3076 109.1991 109.2328 106.1938 121.0358 120.8872 118.0736 110.6628 111.0582 111.1986 107.7576 108.3445 107.6825 113.0147 109.1468 109.1229 109.5508 109.547 106.2312 121.032 119.7053 119.2627 121.1826 119.1837 119.6336 110.9511 110.9596 111.5798 107.5712 107.8075 107.8005 120.2591 119.8347 119.9062 120.103 119.8556 120.0413 119.3497 120.3009 120.3494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 10 10 2 2 9 9 5 5 5 27 27 27 28 28 28 6 6 29 29 6 6 30 30 9 9 34 34 10 10 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 17 6 7 17 6 7 17 4 18 19 4 18 19 4 18 19 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 5 20 21 5 20 21 5 20 21 8 22 23 8 22 23 8 22 23 11 27 28 11 27 28 11 27 28 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 63.6976 -171.4567 -54.282 -59.0638 65.7819 -177.0434 -174.3937 -49.5479 67.6268 -179.9556 58.2495 -57.7768 -57.2808 -179.0757 64.8979 58.5966 -63.1983 -179.2246 60.5136 -120.1692 -64.1482 115.169 178.3378 -2.3449 58.604 -61.0322 179.0714 -175.8032 64.5606 -55.3358 -58.3489 -177.9851 62.1184 -178.9376 59.0789 -56.7707 -57.1636 -179.1471 65.0034 58.8456 -63.138 -178.9875 -179.6807 58.2587 -57.5961 -57.7183 -179.7789 64.3663 58.0608 -63.9998 -179.8546 -179.9411 -57.7765 57.9164 -57.8052 64.3594 -179.9477 57.9327 -179.9027 -64.2099 179.3509 -0.6757 0.0149 179.9884 -179.3081 0.7316 0.0289 -179.9315 -59.8664 59.6607 179.8956 178.1956 -62.2774 57.9575 62.0382 -178.4347 -58.1998 -0.0481 179.9907 179.9784 0.0172 -0.0398 -179.973 179.9204 -0.0129 0.037 -179.9641 179.9981 -0.0029 0.0063 -179.9926 179.9395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:11,7,8,5,4,14,3,12,13,1,9,10,2,6/E:(8,9)(11,12)/CRV:6.3,8.3,9.3,11.3,12.3,14.3/rA:36CCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2;s2;s5;s6;s6;s8;s9;s10;s12s13;s1;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543672 0.000000 1.533938 2.550130 0.000000 2.535262 3.913335 1.534431 0.000000 3.899560 5.084991 2.534914 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1.556665 0.000000 1.544353 2.601861 0.000000 2.576301 3.979005 1.545411 0.000000 3.960757 5.183667 2.581931 1.545295 0.000000 2.566466 1.532040 3.146142 4.560488 5.557100 0.000000 2.558041 1.552391 3.953644 5.129126 6.486631 2.542909 0.000000 5.158770 6.527448 3.965564 2.582506 1.545863 6.959552 7.709263 0.000000 3.161211 2.571025 3.808611 4.951778 5.988631 1.420762 3.163648 7.246552 0.000000 3.667591 2.566737 3.822935 5.309030 6.011532 1.417961 3.608182 7.507620 2.434199 0.000000 6.501524 7.760601 5.158868 3.961386 2.576945 8.067939 9.043222 1.544159 8.392861 8.418479 0.000000 4.482157 3.872761 4.866694 5.951972 6.776906 2.465869 4.465017 8.017690 1.411961 2.816253 9.019973 0.000000 4.856645 3.872980 4.881021 6.256020 6.799886 2.467492 4.793708 8.257614 2.819309 1.414527 9.046242 2.441310 0.000000 5.193659 4.389483 5.331526 6.544393 7.155560 2.857495 5.148402 8.498386 2.451529 2.450117 9.335542 1.415137 1.413158 0.000000 1.109806 2.189344 2.180600 2.800377 4.250588 2.803074 2.840277 5.273892 2.860446 4.093261 6.682612 4.155269 5.088355 5.119193 0.000000 1.109955 2.178374 2.178490 2.808083 4.243596 3.505325 2.695548 5.275891 4.145051 4.569596 6.676074 5.512554 5.842381 6.242554 1.775383 0.000000 2.163745 1.110212 2.774553 4.221096 5.243036 2.145780 2.164804 6.655567 3.454529 2.599594 7.780671 4.611606 4.012663 4.840143 3.084095 2.526776 0.000000 2.178791 2.833197 1.110659 2.180199 2.804498 3.507888 4.209332 4.250857 4.472874 3.876123 5.270741 5.499500 5.027879 5.741473 3.095488 2.526591 2.548444 0.000000 2.180444 2.832701 1.108370 2.180494 2.819173 2.789402 4.300569 4.258004 3.307439 3.276489 5.284714 4.124795 4.102948 4.474897 2.543303 3.094412 3.088649 1.775953 0.000000 2.811839 4.266597 2.179332 1.110427 2.179722 4.688408 5.281124 2.808996 4.754280 5.597862 4.249120 5.693422 6.419263 6.465950 2.578268 3.147818 4.758896 3.095291 2.528572 0.000000 2.797276 4.258734 2.182389 1.110697 2.180156 5.145408 5.192253 2.812068 5.621958 5.972048 4.250682 6.754056 7.051870 7.402067 3.106690 2.570625 4.423820 2.543554 3.096913 1.776302 0.000000 4.247309 5.304103 2.814341 2.181059 1.110369 5.774198 6.643268 2.179804 6.436259 6.052937 2.802727 7.251912 6.915719 7.475431 4.783617 4.427222 5.127817 2.579374 3.151116 3.096161 2.535362 0.000000 4.254385 5.306778 2.808662 2.180570 1.110175 5.366770 6.709908 2.180098 5.690647 5.679003 2.804184 6.272421 6.264301 6.545430 4.456933 4.783680 5.415366 3.120739 2.590255 2.536950 3.096152 1.775662 0.000000 2.799817 2.201186 4.200642 5.212301 6.602745 3.504694 1.106110 7.733942 4.197004 4.502023 9.100859 5.536952 5.774833 6.215013 3.210205 2.475709 2.496974 4.330636 4.788981 5.454907 5.039397 6.681419 6.997486 0.000000 2.825463 2.206220 4.308992 5.309631 6.744643 2.844928 1.106119 7.860170 2.938290 4.105337 9.255809 4.218328 5.105015 5.156690 2.658956 3.028942 3.097445 4.805258 4.581947 5.229127 5.407780 7.069472 6.931293 1.786977 0.000000 3.527598 2.207041 4.789797 6.085410 7.364018 2.773470 1.104852 8.660243 3.446856 3.520707 9.937662 4.543729 4.602384 5.036981 3.847001 3.728360 2.529180 4.921463 5.005363 6.278675 6.199794 7.448999 7.511247 1.792605 1.785106 0.000000 5.269818 6.699297 4.252050 2.807931 2.178430 7.353623 7.748889 1.109432 7.716912 7.988319 2.182165 8.626789 8.873756 9.172627 5.439238 5.150878 6.784296 4.446865 4.789952 3.128172 2.580387 2.534170 3.093867 7.616208 7.923778 8.738689 0.000000 5.276787 6.702442 4.249022 2.808606 2.178040 7.039184 7.807414 1.109324 7.108274 7.709355 2.182036 7.822601 8.376484 8.432712 5.156013 5.461591 7.004808 4.781433 4.441720 2.577942 3.134225 3.093416 2.533141 7.896241 7.802384 8.792997 1.774668 0.000000 3.013114 2.777728 3.905948 4.818094 6.017580 2.183343 3.055517 7.127556 1.097095 3.432748 8.390367 2.170634 3.916336 3.439857 2.375385 3.871299 3.834800 4.728221 3.604989 4.440897 5.381702 6.583578 5.837239 3.986946 2.490959 3.554341 7.516498 6.873920 0.000000 3.897698 2.762714 3.924066 5.448714 6.052988 2.175450 3.828393 7.589399 3.430033 1.097446 8.431732 3.913689 2.177249 3.441544 4.570052 4.638396 2.328763 3.661848 3.549089 5.936454 6.010156 5.893579 5.813006 4.534578 4.563311 3.675534 8.000658 7.941728 4.342478 0.000000 6.722684 7.884480 5.316649 4.284575 2.844107 7.980183 9.243955 2.197880 8.222153 8.228321 1.106501 8.685854 8.693861 8.916916 6.851026 7.067416 7.940267 5.487665 5.208716 4.473074 4.815537 3.165503 2.618568 9.428977 9.429912 10.087966 3.108289 2.547196 8.298472 8.306006 0.000000 6.715795 7.879951 5.317250 4.283064 2.842661 8.258432 9.192779 2.198036 8.755064 8.489197 1.106565 9.418959 9.174065 9.621396 7.066943 6.827616 7.743066 5.194623 5.508297 4.812750 4.472170 2.615267 3.164979 9.193005 9.530014 10.038639 2.549033 3.108334 8.839945 8.359852 1.785528 0.000000 7.356075 8.689538 6.099220 4.781492 3.540715 9.039320 9.906467 2.205214 9.294279 9.458382 1.105710 9.927678 10.084229 10.311047 7.458388 7.456127 8.753105 6.262152 6.273063 4.937695 4.939498 3.819181 3.821266 9.916873 10.061415 10.842299 2.530162 2.531575 9.209900 9.499007 1.787529 1.787501 0.000000 5.188076 4.746210 5.609467 6.517879 7.347333 3.455040 5.183900 8.461700 2.176198 3.912576 9.470257 1.096338 3.436200 2.179825 4.658812 6.190147 5.583247 6.357898 4.870544 6.088582 7.329126 7.940356 6.809134 6.239662 4.732851 5.301809 9.097900 8.130780 2.493671 5.010017 9.094649 9.972130 10.311836 0.000000 5.754687 4.744533 5.629272 7.004134 7.382780 3.455725 5.680721 8.860694 3.915505 2.178633 9.512632 3.437315 1.096220 2.179399 6.085647 6.704699 4.685777 5.617512 4.835569 7.258884 7.810019 7.384773 6.793847 6.610379 6.090824 5.389707 9.508920 9.057833 5.012549 2.502879 9.106389 9.554842 10.576669 4.345814 0.000000 6.254938 5.485358 6.313784 7.457248 7.957991 3.953376 6.206612 9.256267 3.445365 3.445184 9.997409 2.183684 2.182419 1.095882 6.129622 7.316667 5.914424 6.724822 5.390175 7.330933 8.365521 8.298391 7.249959 7.284238 6.165532 6.040082 9.999948 9.149337 4.343971 4.348419 9.482466 10.307998 10.958548 2.514672 2.515673 0.000000 1.0027213 0.2594050 0.2273968 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7423 LenP2D= 24142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.92D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.555513714121 -545.681054350412 -0.125540636292 -545.913035311832 -0.231980961420 -545.910335455910 0.002699855922 -545.915473894423 -0.005138438513 -545.915630395670 -0.000156501247 -545.915636955464 -0.000006559793 -545.915725034686 -0.000088079223 -545.915725116646 -0.000000081960 -545.915725201079 -0.000000084433 -545.915725248523 -0.000000047444 -545.915725254835 -0.000000006312 -545.915725255138 -0.000000000303 -545.915725255153 -0.000000000015 -545.915725255 14 5.433309536606e+02 -2.968913477825e+03 1.027978908624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21337909e-02 -1.16158535e-01 -3.30145539e-03 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 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 0.000398412 -0.000980741 -0.004227432 -0.001032797 -0.006082397 -0.002181483 -0.000332402 -0.000680427 0.005400309 0.002055512 0.003436582 -0.004682306 -0.002593698 -0.002716533 0.004561773 -0.005526885 -0.009004866 -0.007971753 0.004312332 -0.004016064 -0.001904957 -0.000749483 0.000798741 -0.000428512 -0.001367859 -0.002456080 0.004245492 0.000314992 -0.000070603 -0.002947980 -0.005796308 0.001156661 0.001428450 0.001456278 0.002799607 0.009571748 0.003465364 0.005884699 -0.008600146 0.004734061 0.008816412 0.000672620 0.000877486 0.001414540 0.001318563 -0.000853776 -0.001586297 -0.001191202 0.000556810 0.002704802 0.006490488 -0.000610421 -0.001927238 -0.001697986 -0.000638752 -0.000277263 0.001015204 0.000558222 0.001431274 0.001365306 -0.000884100 -0.001766635 -0.001183410 -0.000633078 -0.001570891 -0.001585774 0.000614222 0.001431219 0.001341427 -0.003898415 -0.006288168 -0.001116112 -0.000281899 0.001492031 0.006733438 0.005580716 -0.000246595 -0.002170288 0.000368571 -0.001326822 -0.000740552 0.001161427 0.000519867 0.000825967 -0.001461033 -0.002700047 0.004825305 -0.001698164 -0.003039098 -0.004816655 0.003211756 0.005972481 0.000824779 -0.000030243 -0.002129247 -0.006573865 -0.006856645 0.000710570 0.002210638 0.001126421 0.002067301 0.004847580 0.001613717 0.003007636 -0.004237810 0.002839659 0.005221588 0.000579134 0.009571748 0.003487832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.920140862906 -545.920165016130 -0.000024153224 -545.920165059488 -0.000000043358 -545.920165101269 -0.000000041780 -545.920165112835 -0.000000011566 -545.920165114601 -0.000000001766 -545.920165114600 0.000000000001 -545.920165114608 -0.000000000008 -545.920165115 8 5.427781614665e+02 -2.945411678349e+03 1.016548508958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.906571 -9.902392 -9.901493 -9.901316 -9.900190 -9.898002 -9.897900 -9.885931 -9.883646 -9.881399 -9.880605 -9.880303 -9.880288 -9.875599 -0.773366 -0.730042 -0.711526 -0.677690 -0.667836 -0.651217 -0.623409 -0.572878 -0.550165 -0.538420 -0.516729 -0.506086 -0.496232 -0.453189 -0.421572 -0.409921 -0.397995 -0.388461 -0.378597 -0.372637 -0.368576 -0.365293 -0.356802 -0.343103 -0.337143 -0.326798 -0.315260 -0.305923 -0.302997 -0.300781 -0.295427 -0.281054 -0.276900 -0.271970 -0.269754 -0.267136 -0.256887 -0.220294 -0.211269 -0.033314 -0.029828 0.085688 0.089883 0.095129 0.099193 0.102886 0.104592 0.113601 0.122650 0.133036 0.138998 0.141452 0.146810 0.153873 0.156455 0.159233 0.162775 0.173038 0.174743 0.179893 0.183109 0.187099 0.191560 0.193767 0.199986 0.202082 0.220630 0.222702 0.228525 0.232405 0.238823 0.243465 0.245620 0.253820 0.267088 0.276210 0.279577 0.282737 0.284534 0.296559 0.307707 0.312775 0.317284 0.323415 0.331273 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2.208520 3.051026 2.727976 2.920328 2.940188 3.034016 3.051086 2.983857 3.122311 2.890410 2.695171 3.039944 2.937071 2.901727 3.009203 2.666876 2.856464 2.581574 2.630898 2.653295 2.611959 2.688295 2.602503 2.571288 2.595910 2.552434 2.562408 2.726348 2.635335 2.762026 2.622148 2.712611 2.790370 2.758750 2.906527 2.889988 57.408249 57.416366 57.412422 57.406481 57.412504 57.404582 57.402727 57.395463 57.391004 57.385297 57.388652 57.372482 57.386365 57.382485 5.427781614665D+02 PT1329.800S 2018-03-19T15:01:23.000+01:00 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 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 -0.426131 -0.212376 -0.374593 -0.375739 -0.363103 0.539126 -0.747515 -0.359937 -0.408203 -0.463833 -0.710350 -0.253732 -0.228651 -0.252085 0.201790 0.199352 0.202008 0.187943 0.219702 0.193938 0.190918 0.191102 0.195311 0.217169 0.213395 0.230317 0.195944 0.196895 0.235055 0.239186 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17432 0.81417 0.72381 0.63968 0.85722 0.89783 0.89273 0.06674 0.16945 0.17381 1.17432 0.81404 0.72065 0.62283 0.85938 0.85255 0.90823 0.05103 0.03476 0.17627 1.17430 0.81420 0.72283 0.62382 0.86525 0.90136 0.88958 0.06064 0.16434 0.15559 1.17431 0.81421 0.72372 0.61887 0.86546 0.89391 0.89178 0.06471 0.15043 0.16650 1.17432 0.81424 0.72489 0.61231 0.86434 0.89460 0.89065 0.05750 0.16019 0.16328 1.17444 0.81395 0.75744 0.40158 0.78733 0.86827 0.91356 0.12066 -0.06727 -0.29548 1.17427 0.81428 0.72509 0.70385 0.90779 0.88204 0.90896 0.21818 0.17701 0.21631 1.17431 0.81428 0.72458 0.60652 0.86090 0.89413 0.89349 0.07697 0.14816 0.16304 1.17438 0.81403 0.75054 0.54696 0.80461 0.88360 0.92733 0.21260 0.12874 0.16048 1.17440 0.81405 0.75247 0.55057 0.80192 0.88022 0.92771 0.21538 0.14115 0.19470 1.17427 0.81436 0.72498 0.68411 0.89891 0.89552 0.90393 0.19697 0.19438 0.20931 1.17442 0.81412 0.75442 0.53054 0.79341 0.87746 0.93226 0.18626 0.07176 0.10982 1.17442 0.81415 0.75543 0.52033 0.79444 0.87915 0.92825 0.19946 0.09155 0.06647 1.17442 0.81418 0.75414 0.53581 0.80295 0.89185 0.90891 0.22280 0.16649 -0.02370 0.51452 0.28977 0.51381 0.29237 0.51727 0.28134 0.51335 0.30397 0.51293 0.27149 0.51352 0.29791 0.51360 0.30163 0.51359 0.29969 0.51335 0.29581 0.51126 0.27632 0.51154 0.27718 0.51073 0.26170 0.51421 0.29190 0.51420 0.29082 0.51717 0.25523 0.51665 0.25268 0.51093 0.27871 0.51098 0.27964 0.51145 0.27409 0.51658 0.26194 0.51644 0.26072 0.51615 0.25774 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 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 -0.409772 -0.214054 -0.371899 -0.363897 -0.356326 0.525528 -0.727786 -0.356373 -0.403285 -0.452554 -0.696747 -0.244466 -0.223647 -0.247846 0.195706 0.193814 0.201396 0.182680 0.215582 0.188569 0.184774 0.186719 0.190836 0.212417 0.211280 0.227568 0.193894 0.194990 0.227599 0.230667 0.210361 0.209385 0.214460 0.221475 0.222838 0.226115 0.00000 -8.60103333e-02 -1.24083806e-01 -6.84173363e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2186 -0.3154 -0.0174 0.3841 -91.6372 -85.5286 -83.3975 3.6210 -0.4147 0.9972 -4.7827 1.3258 3.4569 3.6210 -0.4147 0.9972 33.1583 13.8949 -1.6876 27.4961 14.9575 -1.9896 26.2804 6.6120 -1.6784 -1.5112 -5461.7785 -1198.4622 -420.9197 132.2789 -127.9576 100.6113 47.2190 -95.8069 43.2833 -1042.8733 -935.7550 -275.9773 27.5790 -36.7619 36.0741 0 -545.9201651 5.103E-9 1.06E-5 -3.5558489,0.9856978,2.5701512,2.6921408,-0.3083436,0.7414183 C01 [X(C14H22)] -0.0860103 -0.1240838 -0.0068417 @ 0.000017903 0.000002681 -0.000005509 -0.000024302 -0.000035502 0.000000864 -0.000012215 -0.000005547 0.000009817 0.000008167 0.000002862 -0.000004377 -0.000001843 -0.000002927 0.000006406 0.000008525 0.000036322 0.000023186 -0.000014641 0.000035366 -0.000014175 -0.000010627 0.000024129 -0.000017244 -0.000007048 -0.000016806 -0.000013977 0.000010323 -0.000004827 -0.000009781 0.000031546 -0.000026082 0.000018268 0.000013137 0.000013057 -0.000009237 -0.000005837 -0.000017351 -0.000011644 -0.000007228 -0.000010281 0.000013031 -0.000001748 0.000000825 0.000001967 -0.000004230 -0.000003063 0.000006197 -0.000002927 0.000004293 0.000001612 0.000003030 -0.000001285 -0.000003891 0.000001006 0.000005085 -0.000002064 -0.000000230 -0.000000158 0.000005231 -0.000003436 -0.000000007 -0.000000812 0.000000091 0.000001229 -0.000002022 0.000003668 0.000004478 0.000000889 0.000000714 -0.000011576 0.000000521 -0.000000941 -0.000002766 0.000008773 0.000004970 -0.000006953 -0.000000857 -0.000001224 -0.000002919 0.000004607 0.000002535 0.000000309 0.000006208 0.000000598 -0.000001333 -0.000002389 -0.000002548 -0.000003086 -0.000000509 -0.000001576 0.000010443 -0.000001262 -0.000005175 0.000004559 -0.000004200 -0.000005776 0.000005534 0.000002787 0.000001760 -0.000000069 -0.000001648 0.000002131 0.000001788 -0.000000080 0.000003447 -0.000000423 -0.000004690 168.14979999999997 AuxInfo=1/0/N:11,7,8,5,4,14,3,12,13,1,9,10,2,6/E:(8,9)(11,12)/CRV:6.3,8.3,9.3,11.3,12.3,14.3/rA:36CCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2;s2;s5;s6;s6;s8;s9;s10;s12s13;s1;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276115 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:11,7,8,5,4,14,3,12,13,1,9,10,2,6/E:(8,9)(11,12)/CRV:6.3,8.3,9.3,11.3,12.3,14.3/rA:36CCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2;s2;s5;s6;s6;s8;s9;s10;s12s13;s1;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15657.inp" -scrdir="/scratch/" chk=000276115-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 000276115 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000046 0.071865 0.025903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.511696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.1648459459 184 424 184 53 53 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 36 36 36 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 0 168.14979999999997 AuxInfo=1/0/N:11,7,8,5,4,14,3,12,13,1,9,10,2,6/E:(8,9)(11,12)/CRV:6.3,8.3,9.3,11.3,12.3,14.3/rA:36CCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2;s2;s5;s6;s6;s8;s9;s10;s12s13;s1;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556665 0.000000 1.544354 2.601861 0.000000 2.576301 3.979005 1.545410 0.000000 3.960757 5.183667 2.581931 1.545294 0.000000 2.566465 1.532040 3.146142 4.560488 5.557100 0.000000 2.558041 1.552391 3.953645 5.129127 6.486631 2.542909 0.000000 5.158770 6.527448 3.965563 2.582506 1.545863 6.959552 7.709264 0.000000 3.161211 2.571025 3.808612 4.951778 5.988631 1.420762 3.163647 7.246552 0.000000 3.667590 2.566737 3.822935 5.309030 6.011532 1.417961 3.608182 7.507620 2.434199 0.000000 6.501524 7.760601 5.158867 3.961386 2.576945 8.067939 9.043222 1.544159 8.392862 8.418479 0.000000 4.482157 3.872761 4.866694 5.951972 6.776906 2.465870 4.465017 8.017690 1.411961 2.816253 9.019973 0.000000 4.856644 3.872980 4.881021 6.256020 6.799887 2.467492 4.793708 8.257615 2.819309 1.414527 9.046243 2.441310 0.000000 5.193658 4.389483 5.331526 6.544393 7.155561 2.857495 5.148402 8.498386 2.451529 2.450117 9.335542 1.415137 1.413157 0.000000 1.109805 2.189344 2.180600 2.800377 4.250587 2.803074 2.840278 5.273892 2.860445 4.093260 6.682612 4.155269 5.088355 5.119193 0.000000 1.109955 2.178374 2.178490 2.808083 4.243596 3.505325 2.695549 5.275891 4.145051 4.569596 6.676074 5.512554 5.842382 6.242554 1.775383 0.000000 2.163745 1.110212 2.774553 4.221096 5.243036 2.145779 2.164804 6.655567 3.454528 2.599594 7.780671 4.611605 4.012663 4.840143 3.084094 2.526776 0.000000 2.178790 2.833197 1.110660 2.180199 2.804499 3.507888 4.209333 4.250857 4.472874 3.876124 5.270741 5.499501 5.027880 5.741474 3.095488 2.526591 2.548444 0.000000 2.180443 2.832701 1.108370 2.180494 2.819173 2.789402 4.300569 4.258005 3.307439 3.276488 5.284715 4.124795 4.102949 4.474897 2.543302 3.094412 3.088648 1.775953 0.000000 2.811839 4.266597 2.179332 1.110428 2.179722 4.688408 5.281124 2.808996 4.754280 5.597862 4.249120 5.693422 6.419264 6.465950 2.578268 3.147818 4.758896 3.095292 2.528572 0.000000 2.797276 4.258734 2.182389 1.110697 2.180155 5.145408 5.192253 2.812068 5.621958 5.972049 4.250682 6.754056 7.051870 7.402068 3.106690 2.570625 4.423821 2.543554 3.096913 1.776303 0.000000 4.247309 5.304104 2.814341 2.181058 1.110369 5.774198 6.643268 2.179804 6.436259 6.052937 2.802727 7.251913 6.915720 7.475432 4.783617 4.427222 5.127817 2.579374 3.151116 3.096161 2.535362 0.000000 4.254385 5.306779 2.808662 2.180570 1.110176 5.366771 6.709909 2.180098 5.690648 5.679003 2.804184 6.272421 6.264302 6.545430 4.456933 4.783680 5.415366 3.120739 2.590256 2.536950 3.096152 1.775663 0.000000 2.799817 2.201186 4.200643 5.212301 6.602745 3.504694 1.106110 7.733943 4.197004 4.502023 9.100860 5.536952 5.774833 6.215014 3.210206 2.475709 2.496974 4.330636 4.788981 5.454908 5.039398 6.681419 6.997487 0.000000 2.825463 2.206219 4.308993 5.309631 6.744643 2.844928 1.106119 7.860170 2.938290 4.105337 9.255809 4.218328 5.105015 5.156691 2.658956 3.028942 3.097445 4.805258 4.581947 5.229127 5.407780 7.069472 6.931294 1.786976 0.000000 3.527597 2.207040 4.789797 6.085410 7.364018 2.773470 1.104852 8.660243 3.446856 3.520708 9.937662 4.543729 4.602384 5.036981 3.847000 3.728360 2.529180 4.921463 5.005362 6.278675 6.199794 7.448998 7.511247 1.792604 1.785105 0.000000 5.269818 6.699297 4.252050 2.807931 2.178429 7.353623 7.748889 1.109432 7.716912 7.988318 2.182164 8.626789 8.873756 9.172627 5.439238 5.150878 6.784296 4.446865 4.789952 3.128172 2.580387 2.534169 3.093867 7.616208 7.923777 8.738689 0.000000 5.276787 6.702442 4.249022 2.808607 2.178039 7.039183 7.807414 1.109324 7.108274 7.709355 2.182036 7.822601 8.376485 8.432713 5.156013 5.461591 7.004808 4.781433 4.441720 2.577942 3.134225 3.093416 2.533141 7.896241 7.802384 8.792997 1.774668 0.000000 3.013114 2.777728 3.905948 4.818094 6.017580 2.183343 3.055518 7.127556 1.097095 3.432748 8.390367 2.170634 3.916336 3.439857 2.375385 3.871299 3.834800 4.728221 3.604988 4.440896 5.381702 6.583578 5.837240 3.986946 2.490960 3.554342 7.516498 6.873920 0.000000 3.897697 2.762714 3.924066 5.448713 6.052987 2.175449 3.828393 7.589398 3.430032 1.097445 8.431731 3.913689 2.177249 3.441543 4.570051 4.638396 2.328763 3.661848 3.549088 5.936453 6.010156 5.893578 5.813006 4.534578 4.563311 3.675534 8.000658 7.941727 4.342478 0.000000 6.722684 7.884481 5.316648 4.284575 2.844107 7.980182 9.243956 2.197880 8.222154 8.228321 1.106501 8.685854 8.693861 8.916916 6.851026 7.067416 7.940267 5.487665 5.208716 4.473074 4.815537 3.165503 2.618568 9.428977 9.429912 10.087966 3.108289 2.547196 8.298472 8.306005 0.000000 6.715795 7.879952 5.317249 4.283064 2.842661 8.258432 9.192780 2.198036 8.755064 8.489197 1.106565 9.418959 9.174065 9.621396 7.066943 6.827616 7.743066 5.194624 5.508298 4.812750 4.472170 2.615268 3.164979 9.193006 9.530014 10.038639 2.549033 3.108334 8.839946 8.359852 1.785527 0.000000 7.356074 8.689537 6.099219 4.781492 3.540714 9.039319 9.906467 2.205213 9.294279 9.458381 1.105709 9.927677 10.084229 10.311047 7.458387 7.456126 8.753104 6.262151 6.273063 4.937695 4.939497 3.819181 3.821265 9.916873 10.061415 10.842298 2.530161 2.531574 9.209899 9.499006 1.787529 1.787501 0.000000 5.188076 4.746210 5.609467 6.517880 7.347334 3.455041 5.183900 8.461700 2.176198 3.912576 9.470257 1.096338 3.436200 2.179825 4.658812 6.190147 5.583247 6.357899 4.870544 6.088582 7.329127 7.940357 6.809135 6.239663 4.732852 5.301809 9.097901 8.130780 2.493671 5.010017 9.094649 9.972131 10.311836 0.000000 5.754687 4.744533 5.629272 7.004135 7.382781 3.455726 5.680722 8.860695 3.915506 2.178634 9.512633 3.437316 1.096220 2.179399 6.085646 6.704699 4.685777 5.617513 4.835569 7.258885 7.810020 7.384773 6.793848 6.610379 6.090825 5.389708 9.508920 9.057833 5.012549 2.502879 9.106389 9.554843 10.576668 4.345814 0.000000 6.254937 5.485358 6.313784 7.457247 7.957991 3.953376 6.206611 9.256267 3.445365 3.445183 9.997409 2.183684 2.182419 1.095881 6.129621 7.316667 5.914423 6.724822 5.390175 7.330933 8.365521 8.298391 7.249960 7.284237 6.165532 6.040081 9.999947 9.149337 4.343970 4.348418 9.482466 10.307998 10.958547 2.514671 2.515673 0.000000 C14H22 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 0 168.14979999999997 AuxInfo=1/0/N:11,7,8,5,4,14,3,12,13,1,9,10,2,6/E:(8,9)(11,12)/CRV:6.3,8.3,9.3,11.3,12.3,14.3/rA:36CCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2;s2;s5;s6;s6;s8;s9;s10;s12s13;s1;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0027214 0.2594049 0.2273968 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= 8256 NPrTT= 40830 LenC2= 7423 LenP2D= 24142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.92D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.581206777113 -545.699757255353 -0.118550478240 -545.918170552725 -0.218413297372 -545.915794597892 0.002375954833 -545.919948813796 -0.004154215904 -545.920083830663 -0.000135016867 -545.920089662825 -0.000005832162 -545.920194742180 -0.000105079355 -545.920194821127 -0.000000078946 -545.920194930145 -0.000000109018 -545.920195016951 -0.000000086806 -545.920195022213 -0.000000005261 -545.920195022462 -0.000000000249 -545.920195022487 -0.000000000026 -545.920195022480 0.000000000007 -545.920195022 15 5.427779175567e+02 -2.945411224768e+03 1.016548266243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024898. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 2.10D+02 7.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 3.14D+01 1.34D+00. 108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.00D-01 3.56D-02. 107 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 1.35D-05 4.21D-04. 45 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 1.73D-09 3.28D-06. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 7.35D-14 2.17D-08. 1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 1.06D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.747 17.478 152.332 -1.583 1.268 136.726 196.600 49.815 261.408 -4.521 1.349 272.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.300S 2018-03-19T15:08:53.000+01:00 -9.90657 -9.90240 -9.90150 -9.90132 -9.90020 -9.89800 -9.89790 -9.88594 -9.88365 -9.88140 -9.88061 -9.88031 -9.88029 -9.87560 -0.77337 -0.73005 -0.71153 -0.67769 -0.66784 -0.65122 -0.62341 -0.57288 -0.55017 -0.53842 -0.51673 -0.50609 -0.49623 -0.45319 -0.42158 -0.40992 -0.39800 -0.38846 -0.37860 -0.37264 -0.36858 -0.36529 -0.35680 -0.34311 -0.33714 -0.32680 -0.31526 -0.30593 -0.30300 -0.30078 -0.29543 -0.28106 -0.27690 -0.27197 -0.26976 -0.26714 -0.25689 -0.22029 -0.21127 -0.03331 -0.02982 0.08568 0.08987 0.09513 0.09920 0.10287 0.10459 0.11360 0.12265 0.13304 0.13900 0.14145 0.14681 0.15387 0.15645 0.15923 0.16277 0.17304 0.17474 0.17990 0.18311 0.18709 0.19155 0.19376 0.19998 0.20208 0.22063 0.22270 0.22852 0.23240 0.23882 0.24346 0.24562 0.25380 0.26709 0.27620 0.27957 0.28273 0.28453 0.29648 0.30769 0.31277 0.31727 0.32339 0.33126 0.33846 0.34600 0.35086 0.36288 0.37282 0.37412 0.38638 0.39098 0.39279 0.40468 0.41117 0.41709 0.42962 0.43580 0.45319 0.45470 0.47425 0.47734 0.48819 0.49217 0.50003 0.51132 0.52789 0.53347 0.55823 0.55988 0.57085 0.59235 0.62007 0.63763 0.65231 0.67955 0.70275 0.73064 0.76404 0.82192 0.85497 0.88246 0.90089 0.91813 0.92794 0.93109 0.95946 0.97392 0.99340 1.00198 1.01265 1.03414 1.04201 1.04711 1.07126 1.08491 1.08773 1.09827 1.11797 1.12615 1.13678 1.16661 1.17228 1.17793 1.19813 1.19969 1.22918 1.23764 1.24772 1.27426 1.34780 1.35573 1.40435 1.50264 1.54486 22.33064 22.49982 22.54494 22.56221 22.58431 22.61364 22.63204 22.65290 22.66411 22.68103 22.68821 22.70250 22.70491 22.78572 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 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 -0.410064 -0.214235 -0.371728 -0.363953 -0.356334 0.525543 -0.727655 -0.356414 -0.403111 -0.452618 -0.696744 -0.244477 -0.223660 -0.247863 0.195785 0.193886 0.201426 0.182647 0.215570 0.188577 0.184793 0.186718 0.190846 0.212408 0.211267 0.227569 0.193904 0.195001 0.227593 0.230675 0.210374 0.209388 0.214469 0.221476 0.222823 0.226118 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 C C C C C C C C C C C C C C -0.020393 -0.012808 0.026489 0.009416 0.021231 0.525543 -0.076411 0.032490 -0.175518 -0.221944 -0.062513 -0.023002 -0.000837 -0.021745 0.00000 8.28066299e-02 1.25811784e-01 -1.50811896e-02 1.49747178e+02 1.74784055e+01 1.52332318e+02 -1.58261273e+00 1.26815666e+00 1.36725536e+02 -10.9122 -0.0006 0.0004 0.0006 7.8886 13.4493 26.7486 32.8927 47.4838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6947 32.6727 47.3187 67.7215 79.2198 113.7590 127.4388 158.0258 177.6352 213.2133 225.2497 233.8258 243.9880 287.4444 332.4129 401.0228 404.4491 457.6521 490.8757 548.7317 557.8584 616.9348 705.4724 721.2786 727.9261 745.2842 771.2398 794.1458 850.5110 874.8561 883.8526 905.6446 915.7528 964.8116 972.8433 988.2695 991.2253 994.3070 1003.0627 1025.9681 1028.8037 1065.0863 1066.8855 1071.5523 1083.9787 1094.7886 1119.4585 1143.9616 1170.7447 1188.4631 1193.8408 1205.3200 1232.5256 1241.2622 1272.1889 1277.2356 1285.4296 1292.5950 1303.3287 1309.1039 1330.8932 1348.2868 1350.8462 1352.7740 1383.2157 1388.0660 1388.5068 1440.8398 1459.4630 1461.8746 1465.3120 1472.9190 1473.7805 1476.2833 1476.8625 1481.8428 1485.0994 1488.1466 1591.6280 1612.2899 2948.5566 2952.8595 2956.2259 2961.2471 2966.6239 2968.7226 2971.0287 2974.2120 2985.6209 2998.4067 3007.8540 3025.8830 3040.9574 3067.7672 3068.7673 3069.9038 3077.7187 3112.9966 3115.4283 3130.6395 3140.8942 3160.1335 4.0973 3.3811 1.5922 3.1873 3.3241 1.6340 2.5246 2.3878 3.0800 2.1163 3.2606 1.1145 1.2245 2.9809 3.5026 3.0953 2.8053 3.3283 2.9994 2.7048 2.9465 6.3894 1.6515 1.1234 1.5495 1.5908 1.8524 1.2993 1.2498 1.2599 1.8961 1.8703 1.4565 1.3230 1.3871 3.7650 1.4443 3.0926 1.7998 2.0834 2.8363 1.7975 1.9251 2.1241 2.0820 1.8851 2.3256 2.1348 1.0575 1.1151 1.6507 1.8754 1.3929 1.3598 1.2796 1.2198 1.0662 1.1286 1.3481 1.3402 1.4147 1.4327 1.5448 1.6682 3.2377 1.2183 1.4011 2.1266 1.0763 1.0705 1.0756 1.0832 1.1605 1.1097 1.0452 1.1124 1.6472 1.0899 5.9509 6.1401 1.0589 1.0593 1.0600 1.0645 1.0658 1.0726 1.0365 1.0354 1.0961 1.0978 1.1018 1.1042 1.1042 1.1007 1.0994 1.0993 1.0999 1.0859 1.0864 1.0909 1.0959 1.1014 0.0017 0.0021 0.0021 0.0086 0.0123 0.0125 0.0242 0.0351 0.0573 0.0567 0.0975 0.0359 0.0429 0.1451 0.2280 0.2933 0.2704 0.4107 0.4258 0.4799 0.5403 1.4328 0.4843 0.3443 0.4838 0.5206 0.6492 0.4828 0.5327 0.5682 0.8727 0.9038 0.7197 0.7256 0.7735 2.1665 0.8361 1.8014 1.0669 1.2921 1.7687 1.2014 1.2911 1.4370 1.4413 1.3312 1.7171 1.6460 0.8540 0.9280 1.3862 1.6052 1.2467 1.2344 1.2202 1.1724 1.0380 1.1110 1.3492 1.3532 1.4764 1.5345 1.6608 1.7987 3.6498 1.3830 1.5915 2.6012 1.3507 1.3479 1.3607 1.3846 1.4851 1.4249 1.3432 1.4392 2.1405 1.4220 8.8820 9.4040 5.4240 5.4419 5.4579 5.4995 5.5265 5.5696 5.3903 5.3965 5.7564 5.8153 5.8729 5.9566 6.0159 6.1033 6.1002 6.1039 6.1384 6.2000 6.2129 6.2992 6.3698 6.4805 0.0031 0.0279 0.0059 0.0283 0.0677 0.0012 0.1920 0.4878 0.3141 0.0810 0.0841 0.0009 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