Gaussian 09 GINC-KIMIK2068 CBGUSER 000263390 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12809.inp" -scrdir="/scratch/" chk=000263390.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 000263390 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 12 12 13 14 14 15 15 17 17 18 18 20 20 20 21 21 21 11 13 16 20 19 21 16 7 11 12 22 9 23 24 10 11 13 25 10 26 27 28 29 14 15 16 17 30 18 31 19 32 19 33 34 35 36 37 38 39 1.2044 1.1993 1.3623 1.457 1.3781 1.4476 1.2038 1.5442 1.521 1.5068 1.1306 1.532 1.1082 1.1076 1.5412 1.5446 1.5089 1.1252 1.5329 1.1081 1.109 1.1091 1.1106 1.4093 1.4002 1.5526 1.3887 1.0907 1.3987 1.0923 1.4111 1.0873 1.399 1.0843 1.0959 1.0945 1.0946 1.0978 1.0939 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 7 7 7 11 11 12 6 6 6 9 9 23 10 10 10 11 11 13 7 7 7 10 10 26 8 8 8 9 9 28 1 1 6 6 6 14 2 2 8 12 12 17 12 12 18 3 3 5 14 14 19 15 15 19 4 4 17 3 3 3 34 34 35 4 4 4 37 37 38 3 4 6 6 6 6 6 6 7 7 7 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 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 12 22 12 22 22 9 23 24 23 24 24 11 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 6 8 8 14 15 15 8 16 16 17 30 30 18 31 31 5 13 13 19 32 32 19 33 33 17 18 18 34 35 36 35 36 36 37 38 39 38 39 39 117.222 117.8122 108.5534 110.4208 108.527 114.3207 106.0353 108.7636 111.5531 109.0618 109.7829 110.1571 110.5417 105.5618 108.9201 110.0525 109.194 112.7173 107.1468 108.7205 111.7687 109.7739 110.0026 109.5753 110.0768 105.4502 111.8733 108.7636 110.0608 110.095 110.0621 105.7986 126.4503 118.9931 114.5246 118.8407 121.733 119.413 127.3484 120.3613 112.2405 120.7819 119.8932 119.3249 120.9624 119.8954 119.1305 124.6586 108.3404 126.9723 118.6528 121.8243 119.5222 118.5016 119.7721 121.7242 112.6148 125.6975 121.6874 102.3965 108.3934 110.4248 111.9488 112.1959 111.0936 101.7813 110.3515 110.3291 110.9687 111.0209 111.9505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 20 20 16 16 16 21 21 19 19 19 11 11 11 12 12 12 22 22 22 7 7 12 12 22 22 7 7 11 11 22 22 6 6 6 23 23 23 24 24 24 11 11 11 13 13 13 25 25 25 10 10 13 13 25 25 10 10 11 11 25 25 7 7 7 26 26 26 27 27 27 6 6 15 15 6 6 14 14 2 2 8 8 12 12 30 30 12 12 31 31 14 14 32 32 15 15 33 33 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 20 20 20 19 19 21 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 13 34 35 36 17 18 37 38 39 9 23 24 9 23 24 9 23 24 1 8 1 8 1 8 14 15 14 15 14 15 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 1 6 1 6 1 6 2 16 2 16 2 16 8 28 29 8 28 29 8 28 29 17 30 17 30 18 31 18 31 3 5 3 5 19 32 19 32 19 33 19 33 4 18 4 18 4 17 4 17 3.5872 -178.2478 -165.6163 75.9335 -45.9734 -178.3572 1.8316 179.142 61.2852 -62.9508 -55.5616 -177.4642 67.3264 178.3869 56.4843 -58.7251 59.2588 -62.6437 -177.8531 -121.0652 56.8397 2.6849 -179.4102 122.4983 -59.5968 -98.3719 80.2925 138.8861 -42.4495 20.6125 -160.7231 56.2966 178.0957 -66.3011 177.5645 -60.6364 54.9668 -66.1569 55.6422 171.2454 53.2349 -68.5946 175.9272 -70.8001 167.3704 51.8922 169.9355 48.106 -67.3722 122.1798 -55.8936 -115.3777 66.5489 4.1801 -173.8933 103.4892 -73.9242 -18.3151 164.2715 -136.9579 45.6287 -55.2777 65.7838 -177.9692 -177.1911 -56.1296 60.1174 67.2776 -171.6609 -55.4139 178.3102 -1.8076 -0.3858 179.4965 -178.3726 2.8825 0.2844 -178.4606 88.6865 -93.2028 -93.6965 84.4142 0.2539 179.9236 -179.6291 0.0407 -0.0561 -179.5363 178.6982 -0.7819 -179.8403 -0.0205 0.4822 -179.698 179.7171 -0.0781 -0.8134 179.3914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 219 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11073 LenP2D= 35291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00165 0.00480 0.00533 0.00613 0.00697 0.00775 0.01060 0.01488 0.01730 0.01972 0.02001 0.02028 0.02067 0.02095 0.02099 0.02104 0.02106 0.02148 0.02234 0.02396 0.03012 0.03518 0.03962 0.04143 0.04724 0.04836 0.04905 0.05028 0.05344 0.05560 0.05759 0.06515 0.06631 0.07333 0.08038 0.08126 0.08240 0.08804 0.09920 0.10182 0.10570 0.10595 0.10990 0.12152 0.14032 0.15842 0.15943 0.15990 0.15997 0.16000 0.16002 0.16010 0.16035 0.16098 0.16651 0.17318 0.18369 0.20457 0.21962 0.22066 0.22951 0.23746 0.24198 0.24861 0.25042 0.25084 0.25384 0.25839 0.26192 0.26732 0.27477 0.27763 0.28188 0.28661 0.29119 0.29938 0.30485 0.30943 0.31118 0.32350 0.32570 0.32712 0.32759 0.32815 0.32821 0.32934 0.33666 0.33934 0.34143 0.34298 0.34331 0.34356 0.34399 0.34633 0.34741 0.35127 0.35586 0.37436 0.39200 0.41138 0.41668 0.44731 0.45160 0.45687 0.47763 0.49971 0.50316 0.83103 1.01510 1.03567 RFO step: Lambda=-2.90240199D-07. 1 2 3 0.00235268 0.00000310 0.00000000 0.00000236 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D93 D94 D95 D96 D97 D98 2.37457 2.37346 2.60238 2.80971 2.65607 2.76635 2.37126 2.97451 2.89544 2.87266 2.09821 2.91747 2.08842 2.09435 2.97978 2.92653 2.87893 2.08444 2.91330 2.09201 2.09158 2.09300 2.09004 2.68320 2.67478 2.93306 2.65920 2.07329 2.66925 2.06954 2.67643 2.06773 2.67783 2.06779 2.07454 2.08408 2.08399 2.07875 2.09314 2.09349 2.01934 2.04927 1.88869 1.95738 1.84556 2.01215 1.83785 1.91134 1.95742 1.88118 1.90172 1.93079 1.92425 1.86559 1.90153 1.91219 1.89351 1.98199 1.88378 1.88885 1.94271 1.91635 1.91092 1.90521 1.92197 1.86507 1.95662 1.86461 1.90896 1.91748 1.94742 1.86468 2.17788 2.07941 2.02472 2.09239 2.13084 2.05925 2.18918 2.10727 1.98581 2.11972 2.08506 2.07840 2.12005 2.09079 2.07207 2.17541 1.94900 2.15869 2.08890 2.12173 2.07254 2.08581 2.08385 2.11348 2.01409 2.17646 2.09263 1.82506 1.91791 1.92079 1.94349 1.94594 1.90932 1.83527 1.94398 1.94462 1.91422 1.91360 1.91077 -0.00306 -3.13084 -3.08538 1.11021 -0.99344 -3.12320 0.01614 3.13179 1.05959 -1.07959 -0.95594 -3.08536 1.17941 3.08837 0.95896 -1.05946 1.00616 -1.12325 3.14151 -2.12849 0.96042 0.07887 -3.11541 2.18744 -1.00684 -1.87653 1.22372 2.23476 -0.94817 0.16667 -3.01626 0.99383 3.10547 -1.13523 3.09470 -1.07685 0.96564 -1.12867 0.98297 3.02546 0.91398 -1.18742 3.08356 -1.26390 2.91788 0.90567 2.96061 0.85921 -1.15300 2.14722 -0.94483 -1.99961 1.19152 0.09443 -2.99763 1.38563 -1.71003 -0.74482 2.44271 -2.83598 0.35155 -0.96960 1.10082 -3.11763 -3.08775 -1.01732 1.04741 1.15304 -3.05972 -0.99499 3.09699 -0.04917 -0.00494 3.13208 -3.09780 0.06936 0.00320 -3.11283 0.17213 -2.95581 -3.01301 0.14224 0.00325 3.13933 -3.13379 0.00229 0.00020 -3.13154 3.11650 -0.01525 3.13976 0.00030 0.00352 -3.13594 -3.14124 -0.00199 -0.00966 3.12958 -0.00006 -0.00008 -0.00017 0.00005 -0.00001 0.00001 0.00011 0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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-0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00017 0.00012 -0.00001 0.00000 0.00001 0.00004 -0.00009 0.00004 -0.00011 0.00014 -0.00003 -0.00017 0.00009 -0.00020 0.00016 0.00005 0.00006 -0.00006 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00118 -0.00052 -0.00246 -0.00260 -0.00260 -0.00028 -0.00023 0.00025 0.00029 0.00024 -0.00006 0.00001 -0.00007 0.00002 0.00010 0.00001 -0.00006 0.00001 -0.00007 0.00075 0.00059 0.00070 0.00054 0.00086 0.00070 -0.00062 -0.00070 -0.00033 -0.00040 -0.00056 -0.00064 0.00029 0.00021 0.00010 0.00025 0.00017 0.00005 0.00029 0.00021 0.00009 0.00069 0.00060 0.00050 0.00044 0.00036 0.00026 0.00070 0.00062 0.00052 -0.00107 -0.00092 -0.00128 -0.00113 -0.00092 -0.00077 0.00140 0.00153 0.00170 0.00182 0.00116 0.00129 -0.00053 -0.00070 -0.00035 -0.00040 -0.00056 -0.00021 -0.00042 -0.00059 -0.00024 0.00004 0.00008 0.00011 0.00015 -0.00003 -0.00009 -0.00010 -0.00017 -0.00071 -0.00005 -0.00082 -0.00017 0.00000 -0.00001 -0.00005 -0.00005 0.00000 0.00004 0.00006 0.00010 -0.00006 -0.00011 -0.00006 -0.00010 0.00006 0.00011 0.00002 0.00007 -0.00011 -0.00014 -0.00086 0.00028 -0.00006 0.00004 0.00023 0.00000 0.00023 0.00005 -0.00017 0.00007 0.00001 0.00001 0.00082 -0.00032 0.00000 -0.00003 -0.00028 0.00003 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00053 -0.00004 -0.00001 0.00001 -0.00003 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00031 0.00013 -0.00084 0.00025 0.00023 -0.00001 0.00042 -0.00001 -0.00009 0.00011 0.00007 -0.00011 0.00003 0.00000 -0.00055 -0.00089 -0.00045 0.00114 0.00043 0.00029 0.00012 -0.00009 -0.00014 0.00001 0.00016 -0.00007 -0.00019 -0.00026 -0.00034 0.00033 0.00040 0.00004 0.00004 0.00012 -0.00017 -0.00019 0.00017 0.00003 0.00038 -0.00022 -0.00016 0.00001 -0.00003 0.00003 -0.00007 0.00004 0.00003 0.00030 0.00030 -0.00060 0.00003 0.00007 -0.00009 0.00008 -0.00002 -0.00007 -0.00001 0.00009 -0.00008 -0.00004 -0.00004 -0.00025 0.00017 -0.00008 0.00022 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00021 -0.00434 -0.00450 -0.00459 -0.00052 -0.00053 0.00061 0.00059 0.00061 -0.00096 -0.00085 -0.00094 -0.00048 -0.00037 -0.00046 -0.00075 -0.00063 -0.00072 0.00201 0.00196 0.00165 0.00159 0.00192 0.00187 -0.00197 -0.00171 -0.00102 -0.00076 -0.00154 -0.00128 0.00032 0.00035 0.00013 0.00032 0.00035 0.00014 0.00027 0.00030 0.00009 0.00033 0.00021 0.00047 -0.00013 -0.00026 0.00000 0.00029 0.00016 0.00042 -0.00171 -0.00165 -0.00248 -0.00243 -0.00110 -0.00105 0.00202 0.00198 0.00260 0.00256 0.00114 0.00110 0.00022 -0.00001 0.00051 0.00025 0.00002 0.00053 0.00024 0.00001 0.00052 0.00019 0.00026 -0.00006 0.00001 -0.00020 -0.00024 0.00005 0.00001 0.00008 -0.00019 0.00014 -0.00013 0.00003 0.00005 -0.00004 -0.00002 0.00000 0.00004 0.00004 0.00008 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00007 -0.00008 2.37445 2.37332 2.60153 2.80999 2.65601 2.76639 2.37149 2.97451 2.89567 2.87271 2.09804 2.91754 2.08843 2.09436 2.98060 2.92621 2.87893 2.08440 2.91302 2.09203 2.09160 2.09300 2.09005 2.68322 2.67477 2.93359 2.65916 2.07329 2.66926 2.06951 2.67647 2.06775 2.67786 2.06781 2.07453 2.08404 2.08394 2.07875 2.09314 2.09349 2.01965 2.04940 1.88785 1.95763 1.84579 2.01215 1.83827 1.91132 1.95734 1.88129 1.90179 1.93068 1.92428 1.86559 1.90098 1.91129 1.89306 1.98313 1.88421 1.88914 1.94283 1.91626 1.91078 1.90522 1.92213 1.86500 1.95643 1.86435 1.90862 1.91781 1.94782 1.86472 2.17792 2.07953 2.02455 2.09220 2.13101 2.05928 2.18956 2.10706 1.98566 2.11972 2.08503 2.07843 2.11998 2.09083 2.07210 2.17571 1.94930 2.15810 2.08893 2.12179 2.07245 2.08590 2.08383 2.11341 2.01408 2.17655 2.09255 1.82502 1.91787 1.92054 1.94366 1.94586 1.90953 1.83528 1.94398 1.94460 1.91423 1.91361 1.91078 -0.00301 -3.13105 -3.08972 1.10571 -0.99803 -3.12372 0.01561 3.13240 1.06018 -1.07898 -0.95690 -3.08620 1.17847 3.08789 0.95859 -1.05992 1.00541 -1.12388 3.14079 -2.12648 0.96237 0.08052 -3.11382 2.18936 -1.00498 -1.87850 1.22201 2.23374 -0.94894 0.16513 -3.01755 0.99415 3.10582 -1.13510 3.09502 -1.07650 0.96577 -1.12839 0.98328 3.02555 0.91432 -1.18721 3.08403 -1.26404 2.91762 0.90567 2.96090 0.85937 -1.15258 2.14551 -0.94648 -2.00209 1.18909 0.09332 -2.99867 1.38765 -1.70804 -0.74222 2.44527 -2.83484 0.35265 -0.96938 1.10082 -3.11712 -3.08750 -1.01730 1.04794 1.15328 -3.05971 -0.99447 3.09718 -0.04891 -0.00500 3.13209 -3.09801 0.06912 0.00324 -3.11282 0.17221 -2.95599 -3.01288 0.14211 0.00328 3.13939 -3.13384 0.00228 0.00020 -3.13150 3.11653 -0.01517 3.13977 0.00032 0.00351 -3.13594 -3.14127 -0.00203 -0.00973 3.12950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000023 0.009839 0.002352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.485099e-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 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 12 12 13 14 14 15 15 17 17 18 18 20 20 20 21 21 21 11 13 16 20 19 21 16 7 11 12 22 9 23 24 10 11 13 25 10 26 27 28 29 14 15 16 17 30 18 31 19 32 19 33 34 35 36 37 38 39 1.2566 1.256 1.3771 1.4868 1.4055 1.4639 1.2548 1.574 1.5322 1.5201 1.1103 1.5439 1.1051 1.1083 1.5768 1.5487 1.5235 1.103 1.5417 1.107 1.1068 1.1076 1.106 1.4199 1.4154 1.5521 1.4072 1.0971 1.4125 1.0952 1.4163 1.0942 1.417 1.0942 1.0978 1.1029 1.1028 1.1 1.1076 1.1078 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 16 19 7 7 7 11 11 12 6 6 6 9 9 23 10 10 10 11 11 13 7 7 7 10 10 26 8 8 8 9 9 28 1 1 6 6 6 14 2 2 8 12 12 17 12 12 18 3 3 5 14 14 19 15 15 19 4 4 17 3 3 3 34 34 35 4 4 4 37 37 38 3 4 6 6 6 6 6 6 7 7 7 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 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 12 22 12 22 22 9 23 24 23 24 24 11 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 6 8 8 14 15 15 8 16 16 17 30 30 18 31 31 5 13 13 19 32 32 19 33 33 17 18 18 34 35 36 35 36 36 37 38 39 38 39 39 115.6998 117.4146 108.2142 112.1494 105.7429 115.2878 105.3012 109.5115 112.1522 107.7839 108.9606 110.6262 110.2515 106.8903 108.9497 109.5603 108.4901 113.5596 107.9326 108.2232 111.3091 109.7985 109.4874 109.1607 110.1207 106.8608 112.1059 106.8343 109.3755 109.8634 111.5787 106.8384 124.7836 119.1414 116.0079 119.8849 122.088 117.9864 125.431 120.7379 113.7787 121.4508 119.465 119.0836 121.4698 119.7936 118.7208 124.6418 111.6692 123.684 119.6853 121.566 118.748 119.5084 119.3956 121.0936 115.3989 124.7022 119.8987 104.5682 109.8879 110.053 111.3539 111.494 109.3957 105.1533 111.3817 111.4188 109.6768 109.6413 109.4793 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 20 20 16 16 16 21 21 19 19 19 11 11 11 12 12 12 22 22 22 7 7 12 12 22 22 7 7 11 11 22 22 6 6 6 23 23 23 24 24 24 11 11 11 13 13 13 25 25 25 10 10 13 13 25 25 10 10 11 11 25 25 7 7 7 26 26 26 27 27 27 6 6 15 15 6 6 14 14 2 2 8 8 12 12 30 30 12 12 31 31 14 14 32 32 15 15 33 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 20 20 20 19 19 21 21 21 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 13 34 35 36 17 18 37 38 39 9 23 24 9 23 24 9 23 24 1 8 1 8 1 8 14 15 14 15 14 15 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 1 6 1 6 1 6 2 16 2 16 2 16 8 28 29 8 28 29 8 28 29 17 30 17 30 18 31 18 31 3 5 3 5 19 32 19 32 19 33 19 33 4 18 4 18 4 17 4 -0.1752 -179.3837 -176.7792 63.6103 -56.9199 -178.9461 0.9247 179.4385 60.7099 -61.856 -54.7714 -176.778 67.5751 176.9508 54.9442 -60.7027 57.649 -64.3576 179.9955 -121.9535 55.0278 4.5189 -178.4998 125.3309 -57.6877 -107.517 70.1142 128.0423 -54.3264 9.5496 -172.8192 56.9422 177.9302 -65.0439 177.313 -61.699 55.3269 -64.6678 56.3202 173.3461 52.3675 -68.0339 176.6749 -72.4163 167.1823 51.8912 169.6305 49.2291 -66.062 123.0265 -54.1351 -114.5693 68.2691 5.4102 -171.7514 79.3908 -97.9772 -42.6751 139.9569 -162.4897 20.1423 -55.5539 63.0725 -178.6271 -176.9148 -58.2883 60.012 66.0644 -175.3091 -57.0088 177.4443 -2.8175 -0.2831 179.4551 -177.491 3.9738 0.1832 -178.352 9.8622 -169.3553 -172.6329 8.1497 0.186 179.8705 -179.5531 0.1313 0.0116 -179.4242 178.5621 -0.8738 179.8948 0.0173 0.2014 -179.6761 -179.9797 -0.1143 -0.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797565 0.000000 4.843176 3.062120 0.000000 6.304135 8.108202 10.533525 0.000000 5.565588 3.227661 2.273840 10.919224 0.000000 2.437316 3.044296 5.395864 5.663095 5.323089 0.000000 3.462154 3.834542 5.990650 6.353471 5.345344 1.544203 0.000000 2.374798 2.431176 3.220258 8.000389 3.274696 2.578674 2.984675 0.000000 4.024383 3.483190 5.193903 7.857940 4.103569 2.543552 1.531978 2.546600 0.000000 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0.22569 0.18168 1.17435 0.81393 0.75076 0.55689 0.91901 0.78009 0.92882 0.04814 0.24876 0.14228 1.17454 0.81371 0.80556 0.27930 0.92864 0.79774 0.75699 0.09111 0.09086 0.15119 1.17431 0.81406 0.74842 0.54179 0.92453 0.80881 0.90990 0.07213 0.23936 0.14071 1.17426 0.81406 0.74344 0.53032 0.92563 0.82286 0.91410 0.08314 0.25851 0.14472 1.17444 0.81398 0.77808 0.30246 0.76984 0.82200 0.95728 -0.03732 0.16608 -0.06664 1.17433 0.81432 0.75434 0.66818 0.68895 0.98387 0.97689 0.05287 0.18520 0.20380 1.17432 0.81428 0.75146 0.67924 0.87409 0.97162 0.80704 0.17136 0.18717 0.11012 0.49765 0.20307 0.51312 0.24998 0.51378 0.26220 0.49969 0.21254 0.51264 0.26397 0.51317 0.26003 0.51177 0.26101 0.51046 0.23564 0.51975 0.24198 0.51623 0.23395 0.51490 0.23110 0.51985 0.23700 0.51350 0.24392 0.51335 0.23908 0.51194 0.24255 0.51452 0.24289 0.51694 0.25915 0.51750 0.26207 -1.4879 1.9358 2.0210 3.1695 -96.3776 -121.7217 -122.2721 7.5230 -1.2445 1.6260 17.0796 -8.2646 -8.8150 7.5230 -1.2445 1.6260 -14.0145 -36.9397 -44.6147 -16.5615 -89.5534 113.4649 14.4642 -11.7698 -6.7454 2.4807 -8146.9982 -998.2881 -767.0954 494.6792 128.5301 65.2431 29.6613 3.9334 54.7329 -1777.8334 -1669.5513 -291.2626 -17.9994 -6.0814 13.4871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054763 0.000000 5.527128 2.717487 0.000000 6.403000 8.377548 10.733497 0.000000 4.714257 3.580960 2.331442 10.785332 0.000000 2.474528 3.113165 5.556756 5.770042 5.395315 0.000000 3.528062 3.740748 6.150382 6.508769 5.764507 1.574042 0.000000 2.423333 2.473249 3.778290 8.136451 2.888728 2.612838 3.015761 0.000000 4.109605 3.266665 5.326166 8.020019 4.853708 2.587226 1.543861 2.587026 0.000000 3.515082 3.228121 4.639349 8.639081 3.603155 3.030011 2.547557 1.576832 1.541652 0.000000 1.256567 3.027636 4.869586 6.623437 4.269414 1.532199 2.516529 1.548653 2.950542 2.543761 0.000000 2.920066 4.388177 6.824898 4.251917 6.733502 1.520144 2.567626 3.979234 3.936612 4.456972 2.578439 0.000000 3.478405 1.255980 2.425696 8.724901 2.478700 3.229270 3.788624 1.523465 3.158345 2.532959 2.570083 4.605695 0.000000 4.080055 4.773646 7.280562 3.686183 7.596970 2.545160 3.560873 5.017874 4.856735 5.563565 3.720679 1.419888 5.299018 0.000000 3.040517 5.581420 7.851948 3.764651 7.423370 2.569105 3.253498 4.641323 4.688197 5.032103 3.159807 1.415431 5.572873 2.430171 0.000000 4.483940 2.445255 1.377123 10.131172 1.254818 4.741043 5.241206 2.576202 4.401665 3.460965 3.844884 6.081730 1.552110 6.773837 6.962760 0.000000 5.039685 6.150646 8.597697 2.385186 8.903645 3.849230 4.751034 6.316338 6.148750 6.862825 4.919923 2.466029 6.661833 1.407190 2.818761 8.108076 0.000000 4.237408 6.806396 9.094859 2.500265 8.758795 3.869643 4.528160 6.023218 6.020476 6.440533 4.510892 2.466999 6.887879 2.819558 1.412505 8.272107 2.452502 0.000000 5.105255 7.047271 9.426812 1.405531 9.425963 4.368768 5.148598 6.744478 6.646696 7.239181 5.242263 2.849514 7.356741 2.441339 2.444370 8.779907 1.416308 1.417044 0.000000 6.706017 4.201371 1.486834 12.126222 2.752412 6.988543 7.543214 4.998208 6.621874 5.788183 6.175626 8.253846 3.804519 8.731881 9.221665 2.425492 10.028550 10.465438 10.831244 0.000000 6.941594 9.433012 11.718307 1.463889 11.534058 6.648575 7.284864 8.869517 8.813482 9.324241 7.335368 5.152467 9.635303 4.892232 4.301037 11.003917 3.724282 2.889483 2.452178 13.079755 0.000000 3.154748 2.321547 4.947668 6.199556 5.237839 1.110325 2.158426 2.786042 2.755047 3.318100 2.116210 2.161280 2.830720 2.611848 3.465352 4.367343 4.017587 4.627394 4.844669 6.424398 7.244066 0.000000 4.448601 4.241722 6.812671 6.257353 6.684787 2.182100 1.105143 4.017050 2.192469 3.509622 3.463890 2.749824 4.559239 3.378538 3.522143 6.048643 4.467278 4.582635 4.977203 8.241472 7.122536 2.484507 0.000000 3.524256 4.675299 6.917833 6.415940 6.205601 2.199892 1.108283 3.426323 2.190050 2.838092 2.806400 2.814799 4.511379 4.008350 2.985624 5.872163 5.006165 4.229195 5.097280 8.253542 6.984940 3.078628 1.778018 0.000000 2.502694 3.306365 3.885404 8.725090 2.413522 3.523102 3.953941 1.103036 3.515398 2.192327 2.160308 4.735335 2.142112 5.840753 5.183671 2.557741 7.063768 6.529995 7.362085 4.867908 9.343439 3.798175 5.008959 4.154452 0.000000 5.033162 4.260793 6.154985 8.623829 5.558802 3.543617 2.183312 3.538470 1.107042 2.173145 3.951520 4.744057 4.139139 5.656407 5.349422 5.232178 6.869941 6.622441 7.291773 7.365103 9.349522 3.773521 2.541788 2.503231 4.338379 0.000000 4.617442 2.640022 4.796235 8.316065 4.796449 2.865929 2.179135 2.882983 1.106814 2.185332 3.371156 4.242127 2.880678 4.893744 5.243762 4.117795 6.245203 6.530611 6.957540 6.127727 9.252847 2.580553 2.496324 3.098376 3.900524 1.778023 0.000000 3.482986 4.244823 5.541276 8.637332 4.153481 3.422458 2.818218 2.173630 2.182598 1.107569 2.805346 4.649697 3.456757 5.913561 4.911552 4.264530 7.103707 6.291196 7.266300 6.599932 9.158780 3.998377 3.834422 2.657948 2.412589 2.497582 3.099546 0.000000 4.430568 3.473052 4.324481 9.719522 3.176672 4.039354 3.518750 2.206081 2.203204 1.106002 3.503070 5.509650 2.705887 6.545221 6.134863 3.192225 7.879302 7.543816 8.317175 5.298531 10.426679 4.145553 4.367896 3.851787 2.560799 2.533863 2.529589 1.777535 0.000000 4.524309 4.240296 6.767883 4.549022 7.396292 2.741655 3.743580 5.023120 4.802758 5.591292 3.957224 2.179989 4.990793 1.097140 3.427348 6.440749 2.164445 3.916651 3.431080 8.225591 5.852141 2.341606 3.473038 4.443577 5.930445 5.639801 4.590250 6.131092 6.464393 0.000000 2.687296 5.741457 7.827121 4.656068 7.076271 2.788684 3.221061 4.333159 4.508253 4.615909 2.963235 2.177897 5.501174 3.428260 1.095151 6.792945 3.913627 2.163615 3.429828 9.130792 4.946410 3.845762 3.735515 2.659500 4.717238 5.093706 5.248015 4.280103 5.711111 4.340608 0.000000 6.001148 6.702947 9.124234 2.564281 9.653235 4.732519 5.624864 7.174167 6.958771 7.747375 5.840855 3.463795 7.351665 2.188493 3.912801 8.773438 1.094197 3.435567 2.166540 10.545535 4.024573 4.708549 5.225379 5.975833 7.954501 7.674329 6.926448 8.070088 8.722752 2.513425 5.007541 0.000000 4.750031 7.717876 9.911482 2.790915 9.382530 4.738088 5.265096 6.681685 6.729627 7.044825 5.194663 3.449082 7.682056 3.913607 2.170204 9.009219 3.451426 1.094229 2.192464 11.241433 2.586200 5.590928 5.380345 4.771547 7.068477 7.252008 7.351470 6.739539 8.148381 5.010702 2.475911 4.346931 0.000000 7.440560 4.610392 2.058389 12.502206 3.812557 7.558051 8.176172 5.813863 7.301659 6.627183 6.882303 8.760945 4.482041 9.080827 9.816950 3.297250 10.346871 11.007995 11.248524 1.097800 13.531359 6.870705 8.779782 8.969092 5.794435 8.061045 6.683636 7.507483 6.172358 8.470468 9.828113 10.762744 11.838096 0.000000 7.187122 4.647528 2.131333 12.769783 2.781144 7.390547 7.732618 5.242659 6.634849 5.761094 6.583747 8.752932 4.164585 9.319901 9.693712 2.742085 10.661097 10.996498 11.436851 1.102850 13.698074 6.878201 8.438116 8.405011 5.086003 7.240588 6.165114 6.540240 5.083891 8.831561 9.525345 11.222277 11.749282 1.817456 0.000000 6.577274 4.730460 2.133376 12.208839 2.695840 7.245073 7.910791 5.139193 7.088632 6.088299 6.247106 8.438216 4.145418 8.982978 9.291073 2.696665 10.229040 10.506634 10.935193 1.102798 13.084780 6.792556 8.697511 8.526046 4.794771 7.874201 6.729338 6.773952 5.669342 8.572829 9.138928 10.785188 11.216742 1.818929 1.800065 0.000000 7.980123 10.351838 12.642058 2.048148 12.548917 7.645351 8.293751 9.907136 9.826840 10.381305 8.370439 6.133385 10.613502 5.716886 5.368021 11.982739 4.433017 3.962514 3.329669 14.003594 1.100027 8.173234 8.065509 8.030629 10.393885 10.357630 10.220661 10.242082 11.480711 6.596962 6.043313 4.492903 3.680065 14.410262 14.653739 14.012041 0.000000 6.536223 9.382042 11.505088 2.133577 11.205215 6.643888 7.401544 8.648065 8.888388 9.218056 7.106207 5.195943 9.468497 5.112618 4.220874 10.753050 4.085807 2.873416 2.772339 12.809348 1.107643 7.297015 7.402958 7.054044 9.003182 9.484385 9.377262 8.998862 10.317647 6.110766 4.729994 4.513182 2.379981 13.295550 13.449649 12.723992 1.804844 0.000000 7.044946 9.589558 11.945289 2.134176 11.625443 6.644658 7.051151 8.870831 8.585094 9.147673 7.376488 5.210947 9.746394 5.131536 4.230165 11.147671 4.102193 2.877797 2.781119 13.325366 1.107827 7.336461 6.852958 6.628054 9.357782 9.004580 9.108834 8.896889 10.250000 6.134192 4.745478 4.532050 2.380044 13.833620 13.868078 13.361424 1.804600 1.809013 0.000000 0.7745701 0.1195125 0.1156376 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10983 LenP2D= 34868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -994.893808509782 -994.773261091955 0.120547417827 -995.189529422056 -0.416268330101 -995.142537856948 0.046991565107 -995.264362066578 -0.121824209629 -995.312240421258 -0.047878354681 -995.314056970074 -0.001816548815 -995.314422405522 -0.000365435449 -995.314483733924 -0.000061328401 -995.314487548482 -0.000003814559 -995.314671651452 -0.000184102969 -995.314675106586 -0.000003455134 -995.314674525506 0.000000581079 -995.314675202627 -0.000000677121 -995.314675226368 -0.000000023741 -995.314675227266 -0.000000000898 -995.314675227426 -0.000000000160 -995.314675227448 -0.000000000022 -995.314675227 18 9.918291884806e+02 -5.613407432372e+03 1.982501089729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85373958e-01 7.61590627e-01 7.95124579e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029724715 -0.034131544 0.065403243 0.034938153 -0.041038638 -0.064825485 0.013453164 -0.012821860 0.005898581 0.010736910 -0.004131997 -0.004745959 -0.041961968 0.053402511 -0.028530568 0.004073800 -0.010839151 -0.008645777 -0.000307179 0.010077808 -0.006603895 0.004829582 -0.004982435 0.015266119 -0.003070860 0.007587728 -0.005909590 -0.011180027 0.015814269 0.001365155 -0.034778675 0.027185692 -0.056049821 -0.008925827 -0.002896004 -0.002182091 -0.043718526 0.035978903 0.055175673 -0.004165307 0.000060726 -0.004023204 -0.003590140 0.005210855 0.007145895 0.044503921 -0.037349972 0.018656309 -0.000116156 0.000592291 0.000665818 0.002269028 0.000843548 0.003514429 0.000682498 -0.003627661 -0.012614173 -0.003641428 -0.006779071 0.006309156 0.006555189 -0.004856100 -0.010880263 0.003288273 0.007775289 0.009866962 -0.000442933 -0.001768281 0.000770996 -0.000523695 -0.000821741 0.001729160 0.002948203 0.000889851 -0.009901332 -0.000388830 -0.000556978 0.001227479 0.000656732 -0.001095168 0.000635402 0.001632574 -0.001546530 -0.000551052 0.002260725 -0.000553555 0.000329916 -0.003158876 -0.000640152 -0.003069518 0.000516765 0.000394446 0.000339413 0.003455024 -0.001528043 -0.002289222 0.003905678 0.000727837 0.005337673 -0.006736251 -0.001450425 0.000965675 -0.005924318 -0.001496656 -0.002536794 -0.004410930 0.003323643 0.001108676 0.004803385 0.000891801 0.006759878 -0.000359968 -0.002913293 0.008758625 0.002167570 0.007068055 0.006128511 0.065403243 0.017788025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.338473058886 -995.338508535560 -0.000035476674 -995.338504618693 0.000003916868 -995.338509069933 -0.000004451241 -995.338509107127 -0.000000037194 -995.338509154566 -0.000000047439 -995.338509157421 -0.000000002855 -995.338509157487 -0.000000000065 -995.338509157523 -0.000000000036 -995.338509158 9 9.906091920905e+02 -5.559185382596e+03 1.956261442783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833581 -18.793769 -18.790389 -18.786617 -18.766175 -10.052515 -10.025027 -9.998049 -9.967690 -9.957671 -9.946767 -9.932718 -9.924625 -9.916874 -9.909190 -9.906973 -9.904451 -9.900523 -9.900366 -9.899706 -9.896097 -1.038310 -0.987234 -0.962309 -0.961719 -0.958251 -0.779841 -0.765782 -0.720641 -0.695791 -0.684215 -0.673869 -0.660693 -0.623176 -0.614738 -0.570889 -0.549503 -0.542836 -0.529128 -0.512986 -0.483407 -0.473445 -0.457714 -0.449132 -0.437584 -0.430961 -0.429820 -0.413185 -0.408124 -0.407843 -0.405058 -0.403204 -0.393280 -0.386699 -0.380041 -0.373282 -0.368912 -0.362680 -0.357335 -0.347283 -0.342148 -0.331902 -0.327587 -0.325150 -0.322827 -0.307453 -0.300092 -0.296622 -0.292600 -0.281900 -0.274791 -0.272767 -0.263672 -0.222779 -0.221475 -0.205202 -0.184539 -0.135467 -0.075020 -0.031660 -0.020953 -0.018529 0.022360 0.048358 0.076914 0.084159 0.089607 0.097619 0.097962 0.100121 0.103377 0.112181 0.120499 0.123462 0.137710 0.141289 0.148877 0.154369 0.157092 0.158157 0.160447 0.163999 0.171192 0.171928 0.174700 0.182800 0.183378 0.192220 0.199728 0.202396 0.210099 0.213893 0.214590 0.219199 0.221863 0.234019 0.237739 0.246668 0.249594 0.253374 0.258813 0.281142 0.284928 0.290439 0.297514 0.299537 0.304147 0.311582 0.314738 0.320121 0.324072 0.329715 0.348065 0.354390 0.356004 0.364344 0.372885 0.380258 0.384666 0.390433 0.398597 0.407573 0.416634 0.419228 0.425548 0.430989 0.437651 0.440249 0.442844 0.447562 0.455582 0.475354 0.475637 0.482213 0.489521 0.492754 0.513032 0.520125 0.524574 0.547260 0.565103 0.575079 0.593897 0.597631 0.607744 0.627576 0.636000 0.643458 0.658846 0.665412 0.698044 0.713010 0.718272 0.730747 0.760362 0.761480 0.774903 0.782101 0.789925 0.794095 0.809716 0.828368 0.846826 0.858086 0.859652 0.874052 0.900191 0.908501 0.925841 0.942380 0.963160 0.974237 0.993535 1.001650 1.007566 1.017695 1.030006 1.041541 1.050524 1.055621 1.065645 1.071545 1.078395 1.092124 1.103811 1.120058 1.135362 1.146100 1.156375 1.164393 1.191209 1.209474 1.242609 1.276502 1.305962 1.363218 1.395317 1.427403 1.453825 1.510092 1.627985 1.666473 1.708072 1.721673 1.795961 22.300741 22.370434 22.481568 22.487572 22.516232 22.541602 22.559068 22.564353 22.584922 22.622698 22.641435 22.658590 22.671449 22.729492 22.736441 22.796064 41.479476 41.505391 41.528102 41.538510 41.565418 29.115617 29.116253 29.116871 29.116539 29.116538 15.955761 15.955149 15.955412 15.958278 15.957106 15.958368 15.954480 15.958036 15.954952 15.957695 15.957631 15.954758 15.954613 15.954601 15.954247 15.954433 2.487351 2.678917 2.649177 2.539689 2.825373 1.469720 1.483132 1.537277 1.681901 1.597497 1.587010 1.630824 1.632732 1.672031 1.572788 1.412120 1.440630 1.641903 1.621425 1.459787 1.406880 1.424887 1.355003 1.329211 2.397005 1.344251 1.568168 1.499123 1.168442 1.441551 1.454256 1.294576 1.349378 1.538690 1.256016 1.554072 1.352731 1.704232 1.737063 1.555186 1.504815 1.216039 2.191693 1.442958 1.352098 1.442391 1.540028 1.572185 2.299181 2.253976 2.037090 1.606645 2.044083 1.615184 2.253094 1.703792 2.236541 2.112816 1.384166 1.847127 2.156692 2.088910 1.874916 1.327060 1.196748 1.230599 1.257008 1.162822 1.263783 1.611727 1.214140 1.467005 1.480436 1.419998 1.825225 1.349209 1.468593 1.430355 1.241217 1.531296 1.359872 1.339984 1.196974 1.559479 1.676726 1.672634 1.771075 1.561603 1.660056 1.452944 1.318728 1.304005 1.368349 1.699926 1.263050 1.409276 1.460271 1.467228 1.642680 1.437150 1.538054 1.904720 1.616355 1.368996 2.034242 2.011712 1.501019 1.575927 1.839996 1.708350 1.909050 1.777775 1.712678 1.969428 1.730763 1.652807 1.637612 2.077154 2.118483 2.042544 2.233985 1.706326 1.961256 1.868347 1.925615 2.135642 1.934956 2.332834 2.072108 2.255936 2.033261 1.961797 1.978836 2.939415 2.172788 2.266460 2.383435 2.460083 1.914541 2.111752 1.916176 2.175024 2.205698 2.390267 2.894322 2.674589 2.264351 2.083936 2.083908 2.593801 2.298545 2.166005 2.633804 2.557701 2.619862 2.442531 2.454603 2.661615 2.693672 2.551868 2.752907 2.684808 2.796415 2.649244 2.738892 2.702851 2.789705 2.785480 2.780457 2.868600 2.954878 2.918861 2.990583 2.835890 2.906306 2.576582 2.814411 2.666869 2.924317 2.882273 2.697581 2.785669 2.787410 2.995907 2.833077 2.771511 2.707918 2.721707 2.867526 2.654085 2.750140 3.034293 2.794544 2.937034 2.865765 2.932742 2.984313 2.983846 3.016964 5.088171 5.139896 5.225286 5.275047 5.372049 57.414130 57.410963 57.405734 57.393380 57.390921 57.400534 57.409931 57.398752 57.408013 57.401123 57.394242 57.385207 57.386099 57.398054 57.398599 57.383028 105.849084 105.843827 105.841845 105.842128 105.841396 9.906091920905D+02 PT8562.800S Tue Mar 6 15:04:56 2018 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.129615 -0.123826 -0.232867 -0.260120 -0.184834 -0.375047 -0.441875 -0.333228 -0.427159 -0.455776 0.133167 0.540463 0.102099 -0.437070 -0.363022 0.110361 -0.374010 -0.411058 0.319795 -0.502750 -0.540707 0.299283 0.236895 0.224017 0.287769 0.223392 0.226800 0.227223 0.253899 0.238263 0.249820 0.254001 0.243151 0.242573 0.247566 0.245503 0.242586 0.223904 0.220437 0.00000 -10.05251 -10.02503 -9.99805 -9.96769 -9.95767 -9.94677 -9.93272 -9.92462 -9.91687 -9.90919 -9.90697 -9.90445 -9.90052 -9.90037 -9.89971 -9.89610 -1.03831 -0.98723 -0.96231 -0.96172 -0.95825 -0.77984 -0.76578 -0.72064 -0.69579 -0.68421 -0.67387 -0.66069 -0.62318 -0.61474 -0.57089 -0.54950 -0.54284 -0.52913 -0.51299 -0.48341 -0.47345 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83358 -18.79377 -18.79039 -18.78662 -18.76618 -10.05251 -10.02503 -9.99805 -9.96769 -9.95767 -9.94677 -9.93272 -9.92462 -9.91687 -9.90919 -9.90697 -9.90445 -9.90052 -9.90037 -9.89971 -9.89610 -1.03831 -0.98723 -0.96231 -0.96172 -0.95825 -0.77984 -0.76578 -0.72064 -0.69579 -0.68421 -0.67387 -0.66069 -0.62318 -0.61474 -0.57089 -0.54950 -0.54284 -0.52913 -0.51299 -0.48341 -0.47345 -0.45771 -0.44913 -0.43758 -0.43096 -0.42982 -0.41319 -0.40812 -0.40784 -0.40506 -0.40320 -0.39328 -0.38670 -0.38004 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13256 0.85911 0.98089 0.86109 1.29603 0.96128 1.10455 0.39176 0.32699 0.24821 1.13257 0.85907 0.98292 0.86043 1.26776 1.04048 1.04778 0.39363 0.34014 0.22538 1.13243 0.85923 0.95799 0.88617 1.04838 1.15196 1.20881 0.23397 0.34350 0.39858 1.13233 0.85936 0.94527 0.90166 0.99547 1.25974 1.17353 0.19948 0.44315 0.35724 1.13256 0.85911 0.97978 0.85694 1.23399 1.09373 1.03884 0.38437 0.36738 0.26486 1.17425 0.81389 0.71590 0.69986 0.88491 0.87690 0.89410 0.05161 0.10678 0.15226 1.17433 0.81417 0.72482 0.64258 0.88135 0.83873 0.92483 0.10475 0.08851 0.24163 1.17426 0.81395 0.71962 0.69204 0.87360 0.85067 0.93248 0.05749 0.05337 0.16183 1.17427 0.81424 0.72082 0.64036 0.86145 0.92269 0.88216 0.06588 0.21907 0.12520 1.17433 0.81419 0.72493 0.65580 0.92812 0.82076 0.89363 0.21014 0.09315 0.12016 1.17470 0.81368 0.78981 0.40033 0.89508 0.66796 0.86632 0.02837 0.17395 0.05188 1.17434 0.81396 0.74854 0.40981 0.88101 0.83815 0.87849 -0.15489 0.01179 -0.15509 1.17468 0.81370 0.79348 0.42197 0.86078 0.75363 0.82924 0.10197 0.12594 0.04823 1.17440 0.81401 0.75175 0.56151 0.91608 0.81935 0.87424 0.13714 0.19544 0.20112 1.17438 0.81395 0.75086 0.56489 0.90765 0.82321 0.88009 0.05208 0.24481 0.15958 1.17464 0.81386 0.80457 0.28943 0.87590 0.76342 0.80218 0.08796 0.12026 0.11020 1.17434 0.81410 0.74814 0.54720 0.90996 0.84334 0.87566 0.05816 0.22025 0.16365 1.17431 0.81409 0.74426 0.54209 0.91967 0.83862 0.88045 0.08591 0.20114 0.17879 1.17448 0.81402 0.77595 0.32773 0.76458 0.84856 0.91243 -0.03854 0.10711 0.00062 1.17437 0.81431 0.75339 0.67915 0.70323 0.95797 0.96766 0.07289 0.19298 0.18548 1.17435 0.81432 0.74817 0.68609 0.85825 0.94303 0.83373 0.16586 0.18574 0.12890 0.50496 0.19900 0.51368 0.25120 0.51391 0.26964 0.50570 0.18888 0.51242 0.26546 0.51216 0.25181 0.51190 0.25973 0.51303 0.24834 0.51635 0.24808 0.51591 0.24726 0.51193 0.24032 0.51595 0.24727 0.51189 0.24164 0.50917 0.24502 0.50849 0.24224 0.51323 0.24319 0.51166 0.26618 0.51195 0.26952 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.162471 -0.150153 -0.221023 -0.267234 -0.211571 -0.370462 -0.435695 -0.329303 -0.426135 -0.435215 0.137931 0.553902 0.076402 -0.445048 -0.371498 0.157594 -0.354790 -0.379318 0.313041 -0.501433 -0.538442 0.296046 0.235122 0.216452 0.305424 0.222117 0.236024 0.228367 0.238621 0.235567 0.236833 0.247754 0.236772 0.246467 0.245818 0.249267 0.243580 0.222160 0.218528 0.00000 -6.75828409e-01 8.57889075e-01 -1.24798063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7178 2.1805 -0.3172 2.7939 -89.6148 -116.1630 -130.3022 9.6824 10.3914 -0.0144 22.4119 -4.1364 -18.2755 9.6824 10.3914 -0.0144 -47.1537 -35.9666 -88.8599 -35.8283 -66.7889 32.7898 35.8105 -13.6988 -19.5161 18.8845 -7720.9173 -1159.5257 -837.5053 579.5524 622.6346 69.0110 -17.2434 92.6689 -9.1185 -1753.4079 -1855.0353 -311.6045 -74.6440 4.2529 4.8472 0 -995.3385092 7.941E-9 5.642E-5 16.6627008,-3.0752803,-13.5874206,7.1986337,7.7257541,-0.0107431 C01 [X(C16H18O5)] -0.6758284 0.8578891 -0.1247981 @ -0.000017850 0.000018651 -0.000057781 -0.000059864 -0.000007469 0.000071257 0.000132851 0.000124494 0.000133599 -0.000024583 -0.000007569 0.000002964 -0.000023061 0.000072057 0.000092728 0.000011084 -0.000084023 -0.000121677 -0.000007066 0.000002964 0.000037240 0.000035757 -0.000238222 0.000035123 -0.000038589 -0.000022694 0.000033189 0.000029020 0.000130422 -0.000081292 -0.000005966 0.000131697 0.000134181 -0.000000327 0.000008683 0.000034570 0.000118040 0.000096176 -0.000082019 0.000005314 -0.000022796 -0.000006439 -0.000001483 0.000005899 -0.000000342 -0.000129795 -0.000208150 -0.000211986 -0.000028386 0.000006488 -0.000002206 -0.000015476 -0.000002141 -0.000011307 0.000035626 -0.000002289 -0.000001474 -0.000072529 -0.000013882 0.000003520 0.000021243 0.000004439 -0.000000455 0.000022510 0.000019713 0.000003789 -0.000002923 0.000001141 -0.000006377 -0.000003750 0.000001909 -0.000005228 -0.000005083 0.000013135 0.000003994 0.000002534 -0.000001831 -0.000011115 0.000005733 -0.000005238 -0.000003699 -0.000000953 -0.000013206 0.000007842 -0.000007904 -0.000010564 0.000002400 -0.000001448 -0.000000572 0.000002533 0.000004604 0.000003551 -0.000006769 0.000005135 -0.000004816 0.000001129 0.000000345 0.000004216 -0.000001491 -0.000002416 0.000000156 0.000008571 0.000008119 -0.000001137 0.000014598 0.000012635 -0.000008816 -0.000006476 0.000000493 0.000003213 -0.000000870 0.000001430 0.000003324 -0.000001083 -0.000003023 0.000003088 -0.000003142 272.16819999999984 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000263390 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16115.inp" -scrdir="/scratch/" chk=000263390-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 000263390 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000263 0.000078 0.075343 0.027668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.9762559720 246 576 246 77 77 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 39 39 39 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054763 0.000000 5.527128 2.717487 0.000000 6.403000 8.377548 10.733496 0.000000 4.714257 3.580960 2.331442 10.785331 0.000000 2.474527 3.113166 5.556756 5.770042 5.395315 0.000000 3.528062 3.740748 6.150382 6.508769 5.764507 1.574041 0.000000 2.423333 2.473250 3.778289 8.136451 2.888727 2.612838 3.015762 0.000000 4.109605 3.266666 5.326166 8.020019 4.853708 2.587226 1.543861 2.587027 0.000000 3.515081 3.228121 4.639349 8.639081 3.603155 3.030010 2.547557 1.576833 1.541652 0.000000 1.256566 3.027636 4.869586 6.623437 4.269414 1.532198 2.516529 1.548654 2.950542 2.543761 0.000000 2.920065 4.388177 6.824898 4.251917 6.733501 1.520144 2.567626 3.979234 3.936612 4.456971 2.578439 0.000000 3.478404 1.255981 2.425696 8.724900 2.478700 3.229270 3.788624 1.523465 3.158345 2.532959 2.570083 4.605695 0.000000 4.080055 4.773646 7.280562 3.686183 7.596970 2.545160 3.560873 5.017874 4.856736 5.563565 3.720679 1.419889 5.299018 0.000000 3.040516 5.581421 7.851949 3.764650 7.423370 2.569105 3.253499 4.641324 4.688198 5.032103 3.159807 1.415431 5.572874 2.430171 0.000000 4.483939 2.445254 1.377123 10.131171 1.254818 4.741043 5.241205 2.576201 4.401664 3.460965 3.844884 6.081729 1.552109 6.773836 6.962760 0.000000 5.039685 6.150645 8.597696 2.385186 8.903645 3.849230 4.751033 6.316338 6.148750 6.862825 4.919923 2.466029 6.661833 1.407190 2.818761 8.108075 0.000000 4.237408 6.806396 9.094859 2.500265 8.758795 3.869643 4.528160 6.023218 6.020476 6.440533 4.510892 2.466999 6.887879 2.819558 1.412505 8.272107 2.452502 0.000000 5.105254 7.047271 9.426812 1.405531 9.425963 4.368768 5.148597 6.744478 6.646697 7.239181 5.242263 2.849514 7.356741 2.441339 2.444369 8.779906 1.416308 1.417044 0.000000 6.706017 4.201371 1.486834 12.126222 2.752412 6.988543 7.543215 4.998208 6.621874 5.788184 6.175627 8.253846 3.804519 8.731881 9.221665 2.425492 10.028550 10.465438 10.831244 0.000000 6.941594 9.433012 11.718307 1.463889 11.534058 6.648575 7.284864 8.869518 8.813482 9.324241 7.335368 5.152467 9.635303 4.892232 4.301037 11.003917 3.724283 2.889483 2.452179 13.079755 0.000000 3.154748 2.321548 4.947668 6.199556 5.237839 1.110325 2.158426 2.786043 2.755048 3.318100 2.116210 2.161280 2.830721 2.611847 3.465352 4.367344 4.017586 4.627394 4.844669 6.424398 7.244066 0.000000 4.448600 4.241722 6.812671 6.257352 6.684786 2.182100 1.105143 4.017050 2.192470 3.509621 3.463889 2.749823 4.559239 3.378537 3.522143 6.048642 4.467277 4.582635 4.977203 8.241472 7.122535 2.484506 0.000000 3.524255 4.675299 6.917833 6.415940 6.205601 2.199892 1.108282 3.426323 2.190050 2.838092 2.806399 2.814798 4.511380 4.008350 2.985624 5.872163 5.006164 4.229195 5.097279 8.253542 6.984940 3.078627 1.778017 0.000000 2.502693 3.306366 3.885404 8.725090 2.413523 3.523102 3.953941 1.103036 3.515398 2.192327 2.160308 4.735334 2.142112 5.840753 5.183670 2.557741 7.063767 6.529995 7.362084 4.867908 9.343439 3.798176 5.008958 4.154452 0.000000 5.033161 4.260793 6.154985 8.623828 5.558802 3.543617 2.183312 3.538471 1.107042 2.173145 3.951520 4.744057 4.139139 5.656407 5.349422 5.232178 6.869940 6.622441 7.291773 7.365104 9.349522 3.773521 2.541788 2.503231 4.338378 0.000000 4.617441 2.640022 4.796235 8.316065 4.796448 2.865928 2.179136 2.882983 1.106814 2.185332 3.371156 4.242126 2.880678 4.893744 5.243763 4.117795 6.245202 6.530611 6.957540 6.127727 9.252848 2.580553 2.496325 3.098376 3.900523 1.778023 0.000000 3.482986 4.244824 5.541276 8.637332 4.153481 3.422458 2.818218 2.173631 2.182598 1.107569 2.805347 4.649697 3.456758 5.913561 4.911553 4.264530 7.103707 6.291197 7.266300 6.599932 9.158781 3.998378 3.834422 2.657949 2.412589 2.497582 3.099546 0.000000 4.430567 3.473052 4.324481 9.719521 3.176672 4.039353 3.518750 2.206081 2.203204 1.106001 3.503070 5.509649 2.705887 6.545221 6.134863 3.192225 7.879301 7.543816 8.317174 5.298531 10.426679 4.145553 4.367895 3.851787 2.560799 2.533863 2.529588 1.777535 0.000000 4.524308 4.240296 6.767882 4.549022 7.396291 2.741656 3.743580 5.023120 4.802759 5.591291 3.957223 2.179990 4.990793 1.097140 3.427348 6.440748 2.164444 3.916651 3.431080 8.225591 5.852140 2.341605 3.473038 4.443577 5.930444 5.639801 4.590251 6.131092 6.464392 0.000000 2.687296 5.741457 7.827122 4.656067 7.076271 2.788685 3.221061 4.333160 4.508254 4.615909 2.963236 2.177896 5.501175 3.428261 1.095152 6.792945 3.913627 2.163616 3.429828 9.130792 4.946410 3.845762 3.735515 2.659500 4.717238 5.093706 5.248015 4.280103 5.711110 4.340608 0.000000 6.001147 6.702947 9.124234 2.564280 9.653235 4.732519 5.624864 7.174168 6.958772 7.747375 5.840855 3.463796 7.351666 2.188493 3.912800 8.773438 1.094197 3.435567 2.166540 10.545536 4.024573 4.708549 5.225379 5.975832 7.954501 7.674329 6.926449 8.070089 8.722752 2.513425 5.007541 0.000000 4.750032 7.717877 9.911482 2.790915 9.382530 4.738088 5.265096 6.681685 6.729628 7.044825 5.194663 3.449082 7.682057 3.913608 2.170204 9.009218 3.451427 1.094230 2.192464 11.241434 2.586200 5.590928 5.380345 4.771547 7.068477 7.252008 7.351471 6.739540 8.148381 5.010702 2.475911 4.346931 0.000000 7.440560 4.610392 2.058389 12.502206 3.812556 7.558051 8.176172 5.813862 7.301659 6.627183 6.882303 8.760944 4.482041 9.080827 9.816950 3.297250 10.346870 11.007995 11.248524 1.097799 13.531359 6.870705 8.779782 8.969092 5.794436 8.061046 6.683636 7.507483 6.172358 8.470468 9.828114 10.762745 11.838097 0.000000 7.187122 4.647528 2.131334 12.769783 2.781144 7.390547 7.732618 5.242659 6.634848 5.761094 6.583748 8.752932 4.164585 9.319901 9.693713 2.742085 10.661097 10.996498 11.436851 1.102851 13.698074 6.878202 8.438116 8.405011 5.086003 7.240588 6.165114 6.540240 5.083891 8.831561 9.525346 11.222278 11.749282 1.817457 0.000000 6.577275 4.730461 2.133377 12.208839 2.695840 7.245073 7.910791 5.139193 7.088632 6.088300 6.247106 8.438216 4.145418 8.982978 9.291073 2.696666 10.229040 10.506634 10.935193 1.102798 13.084780 6.792557 8.697511 8.526047 4.794772 7.874201 6.729339 6.773953 5.669342 8.572829 9.138929 10.785188 11.216742 1.818928 1.800065 0.000000 7.980123 10.351838 12.642058 2.048148 12.548917 7.645351 8.293750 9.907136 9.826841 10.381305 8.370439 6.133386 10.613503 5.716886 5.368021 11.982738 4.433018 3.962514 3.329670 14.003594 1.100026 8.173234 8.065509 8.030629 10.393885 10.357630 10.220661 10.242083 11.480710 6.596962 6.043313 4.492903 3.680065 14.410262 14.653740 14.012042 0.000000 6.536223 9.382042 11.505088 2.133577 11.205214 6.643888 7.401543 8.648064 8.888388 9.218055 7.106207 5.195943 9.468497 5.112618 4.220873 10.753049 4.085807 2.873416 2.772339 12.809348 1.107643 7.297015 7.402957 7.054043 9.003182 9.484384 9.377262 8.998862 10.317646 6.110766 4.729994 4.513182 2.379980 13.295549 13.449649 12.723992 1.804845 0.000000 7.044946 9.589558 11.945288 2.134176 11.625442 6.644659 7.051151 8.870831 8.585095 9.147673 7.376488 5.210947 9.746394 5.131536 4.230165 11.147671 4.102193 2.877797 2.781120 13.325366 1.107827 7.336460 6.852958 6.628053 9.357781 9.004579 9.108834 8.896889 10.250000 6.134192 4.745477 4.532050 2.380044 13.833620 13.868078 13.361424 1.804600 1.809013 0.000000 C16H18O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,9,7,10,14,15,17,18,12,19,6,8,11,13,16,1,2,5,4,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:39O1O1OOO1CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s7;s8s9;s1s6s8;s6;s2s8;s12;s12;s3s5s13;s14;s15;s4s17s18;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s14;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7745701 0.1195125 0.1156376 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= 13203 NPrTT= 67656 LenC2= 10983 LenP2D= 34868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -994.917755161339 -994.966724268499 -0.048969107161 -993.420861465482 1.545862803017 -995.139546837579 -1.718685372097 -995.176780076642 -0.037233239063 -995.181564394232 -0.004784317589 -995.323959650190 -0.142395255958 -995.337510437626 -0.013550787436 -995.338203043224 -0.000692605598 -995.338395306651 -0.000192263427 -995.338414683517 -0.000019376866 -995.338428463463 -0.000013779946 -995.338437946524 -0.000009483061 -995.338443401204 -0.000005454680 -995.338450391051 -0.000006989847 -995.338450813102 -0.000000422051 -995.338450628006 0.000000185096 -995.338451092169 -0.000000464163 -995.338451154396 -0.000000062227 -995.338451158053 -0.000000003657 -995.338451158232 -0.000000000180 -995.338451158288 -0.000000000055 -995.338451158302 -0.000000000015 -995.338451158 23 9.906095182878e+02 -5.559185695884e+03 1.956261470466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063906. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.23D+02 9.41D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.24D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.30D-01 5.48D-02. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.64D-04 1.82D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.96D-08 1.81D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.09D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.30D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.706 -5.143 151.342 12.275 17.067 153.004 397.769 -23.088 276.908 30.590 79.645 345.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3354.300S Tue Mar 6 15:19:06 2018 -18.83358 -18.79378 -18.79039 -18.78661 -18.76619 -10.05252 -10.02503 -9.99805 -9.96769 -9.95767 -9.94677 -9.93271 -9.92461 -9.91687 -9.90918 -9.90696 -9.90445 -9.90052 -9.90036 -9.89970 -9.89609 -1.03831 -0.98724 -0.96231 -0.96172 -0.95825 -0.77983 -0.76577 -0.72064 -0.69579 -0.68422 -0.67387 -0.66070 -0.62318 -0.61474 -0.57089 -0.54950 -0.54284 -0.52913 -0.51299 -0.48341 -0.47344 -0.45771 -0.44913 -0.43757 -0.43096 -0.42982 -0.41318 -0.40812 -0.40784 -0.40506 -0.40321 -0.39328 -0.38670 -0.38004 -0.37328 -0.36891 -0.36268 -0.35734 -0.34729 -0.34215 -0.33190 -0.32758 -0.32515 -0.32283 -0.30745 -0.30009 -0.29662 -0.29260 -0.28190 -0.27479 -0.27277 -0.26367 -0.22278 -0.22148 -0.20521 -0.18454 -0.13547 -0.07503 -0.03166 -0.02096 -0.01853 0.02236 0.04836 0.07692 0.08417 0.08961 0.09762 0.09796 0.10012 0.10338 0.11218 0.12049 0.12346 0.13772 0.14128 0.14888 0.15438 0.15709 0.15816 0.16044 0.16401 0.17119 0.17193 0.17470 0.18280 0.18338 0.19222 0.19972 0.20240 0.21010 0.21389 0.21458 0.21920 0.22186 0.23402 0.23773 0.24667 0.24960 0.25336 0.25881 0.28114 0.28494 0.29047 0.29751 0.29954 0.30415 0.31158 0.31475 0.32013 0.32408 0.32972 0.34807 0.35439 0.35600 0.36434 0.37289 0.38029 0.38467 0.39044 0.39863 0.40757 0.41667 0.41923 0.42555 0.43100 0.43766 0.44024 0.44284 0.44756 0.45561 0.47535 0.47564 0.48221 0.48952 0.49276 0.51303 0.52013 0.52459 0.54725 0.56510 0.57507 0.59390 0.59762 0.60774 0.62758 0.63597 0.64348 0.65878 0.66542 0.69805 0.71304 0.71827 0.73075 0.76037 0.76147 0.77493 0.78210 0.78992 0.79409 0.80978 0.82837 0.84688 0.85809 0.85966 0.87405 0.90020 0.90851 0.92586 0.94239 0.96316 0.97423 0.99353 1.00164 1.00756 1.01769 1.03001 1.04154 1.05052 1.05560 1.06564 1.07154 1.07839 1.09212 1.10380 1.12007 1.13536 1.14611 1.15637 1.16440 1.19120 1.20948 1.24262 1.27651 1.30597 1.36323 1.39533 1.42741 1.45383 1.51009 1.62798 1.66648 1.70808 1.72165 1.79595 22.30074 22.37043 22.48157 22.48757 22.51623 22.54160 22.55907 22.56435 22.58492 22.62270 22.64144 22.65860 22.67146 22.72949 22.73644 22.79607 41.47947 41.50539 41.52810 41.53850 41.56542 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.162438 -0.150103 -0.221003 -0.267232 -0.211548 -0.370454 -0.435657 -0.328654 -0.426195 -0.435331 0.137618 0.553905 0.076026 -0.445125 -0.371386 0.157567 -0.354720 -0.379423 0.313111 -0.501456 -0.538475 0.296129 0.235098 0.216436 0.305383 0.222125 0.236062 0.228358 0.238607 0.235567 0.236822 0.247727 0.236790 0.246473 0.245828 0.249278 0.243585 0.222169 0.218536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.162438 -0.150103 -0.221003 -0.267232 -0.211548 -0.074325 0.015877 -0.023271 0.031993 0.031634 0.137618 0.553905 0.076026 -0.209558 -0.134565 0.157567 -0.106993 -0.142633 0.313111 0.240123 0.145816 0.00000 -6.74575476e-01 8.43744769e-01 -2.02678064e-01 2.70705609e+02 -5.14308370e+00 1.51341593e+02 1.22745970e+01 1.70667909e+01 1.53004109e+02 -8.5126 -2.3979 -0.0007 -0.0005 0.0007 7.7087 15.0379 26.7392 31.8222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8603 26.7309 31.7348 40.0433 44.4831 88.7624 93.7696 106.6296 110.6603 133.9953 148.1761 157.4397 184.3924 192.4570 238.6849 241.2579 252.3468 264.4385 309.1587 329.1317 350.1944 389.6528 414.1080 416.5957 446.5434 457.0049 461.8007 514.9908 532.6226 550.7697 605.0683 629.8914 666.9666 716.6025 730.5900 756.0973 759.7993 767.7045 805.1738 814.4631 829.1818 839.7369 855.3035 869.3528 903.4174 920.2402 942.1167 957.1648 961.7669 989.5560 1005.7118 1020.9416 1031.9603 1069.4398 1079.8530 1091.7781 1111.9009 1112.1799 1114.8656 1141.8637 1149.5029 1156.3447 1179.1715 1183.1054 1189.4930 1213.7563 1230.9721 1242.0758 1255.5707 1288.5035 1297.8223 1312.1938 1318.0798 1344.7341 1347.6409 1361.3978 1389.9628 1420.0293 1420.8055 1436.0075 1454.1474 1458.1274 1464.4211 1466.2804 1467.4395 1473.8371 1476.0336 1504.7618 1585.3728 1601.7883 1609.3595 1623.4189 1629.4620 2957.3740 2967.0920 2984.8507 2987.7918 2992.0493 3008.3623 3041.5160 3043.8193 3050.1599 3059.8841 3062.6801 3111.8267 3121.6629 3122.5882 3139.6990 3161.9269 3162.3153 3166.8753 5.3886 5.4257 4.1587 7.0469 4.6060 2.5811 1.3809 4.1539 4.8591 4.4760 3.6119 5.6985 2.9016 2.9157 4.5726 1.7497 2.5402 4.6344 1.8581 5.7130 5.8386 5.4892 2.9494 4.9276 4.5355 5.9253 3.6895 4.9015 3.5885 3.9156 4.7349 6.8658 3.3984 4.9337 3.7273 5.3283 4.9355 3.8834 2.4440 1.8172 1.6644 3.0978 2.3707 2.1198 3.0503 2.6401 1.5468 2.5638 1.5533 8.6365 2.6119 2.7380 3.1761 1.9040 2.5522 2.4385 1.2618 1.2654 1.3981 1.3408 1.4319 1.3427 1.3731 1.2601 5.2817 1.8775 3.3063 1.2993 1.3601 1.3379 1.3328 1.3107 1.5112 1.7485 1.5760 1.4577 3.7976 1.2203 2.6987 1.1754 1.0495 1.0505 1.0844 1.0504 1.0821 1.0768 1.0892 2.4811 7.0404 9.5415 9.8459 7.0228 8.5617 1.0330 1.0796 1.0620 1.0607 1.0640 1.0297 1.0992 1.1038 1.1019 1.1012 1.0867 1.1047 1.0897 1.0991 1.0877 1.1049 1.0951 1.0954 0.0007 0.0023 0.0025 0.0067 0.0054 0.0120 0.0072 0.0278 0.0351 0.0474 0.0467 0.0832 0.0581 0.0636 0.1535 0.0600 0.0953 0.1909 0.1046 0.3646 0.4219 0.4910 0.2980 0.5039 0.5328 0.7291 0.4636 0.7659 0.5998 0.6998 1.0213 1.6050 0.8907 1.4927 1.1722 1.7947 1.6787 1.3485 0.9335 0.7102 0.6742 1.2870 1.0218 0.9439 1.4668 1.3172 0.8089 1.3839 0.8465 4.9827 1.5565 1.6814 1.9928 1.2830 1.7535 1.7126 0.9191 0.9222 1.0238 1.0300 1.1148 1.0578 1.1249 1.0392 4.4030 1.6296 2.9518 1.1810 1.2633 1.3087 1.3227 1.3297 1.5468 1.8629 1.6864 1.5918 4.3228 1.4498 3.2098 1.4281 1.3075 1.3159 1.3701 1.3306 1.3730 1.3781 1.3981 3.3100 10.4258 14.4237 15.0249 10.9049 13.3936 5.3232 5.5996 5.5749 5.5787 5.6120 5.4906 5.9913 6.0250 6.0402 6.0748 6.0058 6.3029 6.2567 6.3143 6.3171 6.5085 6.4525 6.4728 1.6113 1.5308 0.0441 1.5630 2.3130 3.1304 2.5732 1.5937 2.6930 2.4538 2.5067 2.7062 2.6235 3.8766 1.5056 0.4892 3.0542 2.7560 1.8213 26.9451 3.7176 2.3515 0.0991 3.1968 3.0899 4.9983 6.8136 44.6270 11.9210 16.3453 13.2751 2.3076 0.9777 3.6671 1.9370 9.2114 3.9407 2.2722 26.2804 10.0741 44.9587 10.5749 5.6185 14.8330 9.0473 1.1863 3.8462 5.9124 0.9594 40.0802 16.3537 57.6275 143.9603 52.2413 171.0571 18.6611 0.6736 0.3581 13.1749 28.8888 18.9760 1.1074 68.9129 75.6367 114.9069 2.7486 187.6018 6.2243 6.7310 5.8015 25.3848 1.9494 32.7289 4.3126 4.8739 8.2548 17.4259 8.9424 2.3850 8.8893 16.3727 12.3360 9.0474 13.0544 17.4600 61.7572 7.8022 126.4780 6.8390 25.4689 273.9553 89.3778 37.3452 70.8235 5.2368 21.2219 23.1014 32.2984 25.1394 26.2998 50.9247 21.2043 25.5817 4.4719 20.5672 13.7461 29.3124 15.8041 11.1574 15.5044 3.1817 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.09 -0.02 -0.04 0.19 -0.11 0.12 -0.12 0.05 -0.06 -0.10 0.03 0.04 -0.10 0.04 -0.01 0.07 -0.02 0.02 0.08 0.00 -0.02 0.10 -0.05 0.03 0.10 -0.03 0.01 0.10 -0.05 -0.02 0.08 -0.03 -0.02 0.03 -0.01 -0.01 0.10 -0.05 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.05 0.02 -0.06 -0.03 0.01 -0.03 -0.04 0.01 -0.05 -0.06 0.02 0.18 -0.26 0.12 -0.06 -0.14 0.05 -0.02 0.09 -0.03 0.04 0.08 0.01 0.02 0.07 0.01 -0.03 0.10 -0.05 0.05 0.11 -0.02 0.04 0.12 -0.04 -0.01 0.09 -0.03 0.01 0.11 -0.07 -0.05 0.04 -0.01 0.00 0.01 0.00 -0.07 -0.04 0.01 -0.02 -0.06 0.02 0.24 -0.29 0.14 0.08 -0.33 0.15 0.26 -0.25 0.12 -0.07 -0.17 0.06 -0.08 -0.13 0.04 -0.02 -0.14 0.05 -0.03 -0.06 0.01 0.01 -0.03 0.01 0.07 -0.14 0.15 0.03 0.05 -0.06 -0.14 0.29 -0.25 0.00 -0.02 0.02 0.01 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