Gaussian 09 GINC-KIMIK2020 CBGUSER 000190120 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.16579999999976 0 1 AuxInfo=1/0/N:20,21,25,22,24,17,19,10,13,12,18,16,15,23,14,11,4,6,5,7,8,9,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,22.1/rA:45OOOOOOOOO1CCCCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2;s5s10;s6s10;s1s3s12;s7s11;s1s13;s15;s2s17;s3s18;s11;s11;s17;s8s9s16;s19;s22s24;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s4;s5;s6;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26769.inp" -scrdir="/scratch/" chk=000190120.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190120 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 24 24 25 14 16 11 18 14 19 10 40 12 41 13 42 15 44 23 45 23 12 13 26 15 20 21 14 27 16 28 29 17 30 23 31 18 22 19 24 32 33 34 35 36 37 25 38 25 39 43 1.445 1.4321 1.5083 1.3636 1.431 1.3977 1.4311 0.9864 1.4354 0.9855 1.4184 0.9808 1.4323 0.9798 1.3754 0.9956 1.202 1.5452 1.545 1.115 1.5812 1.5126 1.5164 1.5442 1.1182 1.5513 1.1227 1.1046 1.5034 1.1102 1.53 1.1164 1.4213 1.3833 1.4009 1.4047 1.1011 1.1091 1.0923 1.0943 1.1016 1.0981 1.4086 1.0895 1.3949 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 11 14 10 12 13 15 23 4 4 4 12 12 13 2 2 2 15 15 20 5 5 5 10 10 14 6 6 6 10 10 16 1 1 1 3 3 12 7 7 7 11 11 17 1 1 1 13 13 23 15 15 18 2 2 17 3 3 18 11 11 11 32 32 33 11 11 11 35 35 36 17 17 25 8 8 9 19 19 25 22 22 24 1 2 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 18 19 40 41 42 44 45 12 13 26 13 26 26 15 20 21 20 21 21 10 14 27 14 27 27 10 16 28 16 28 28 3 12 29 12 29 29 11 17 30 17 30 30 13 23 31 23 31 31 18 22 22 17 19 19 18 24 24 32 33 34 33 34 34 35 36 37 36 37 37 25 38 38 9 16 16 25 39 39 24 43 43 114.8621 108.3547 115.8225 109.6553 109.8533 112.2599 110.115 112.9639 108.115 104.0384 109.1322 112.9577 110.0997 112.1984 105.252 104.7695 103.9948 114.3123 112.6066 114.5171 103.4793 108.0575 110.2371 113.6983 110.865 110.2497 112.058 108.2131 103.0796 110.5702 110.5624 112.144 103.7984 111.7035 109.6748 103.1952 111.8189 115.8521 112.6669 107.3494 108.2079 103.4443 112.2123 112.8808 111.0786 102.6317 109.718 110.8122 111.8719 110.3565 108.4403 130.9119 120.6335 113.8748 125.9911 120.1282 120.4617 120.2831 119.0876 111.6955 110.2442 113.2486 105.4339 108.6044 107.2245 112.2956 110.4312 111.8134 107.5259 108.5086 105.9773 118.8309 120.5593 120.6072 120.9804 107.6275 131.3886 120.1712 119.1302 120.6978 121.1427 119.263 119.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 16 16 16 14 14 14 18 18 18 11 11 19 19 19 14 14 40 40 40 41 41 41 42 42 42 44 44 44 45 45 4 4 4 13 13 13 26 26 26 4 4 4 12 12 12 26 26 26 2 2 2 20 20 20 21 21 21 2 2 2 15 15 15 21 21 21 2 2 2 15 15 15 20 20 20 5 5 5 10 10 10 27 27 27 6 6 6 10 10 10 28 28 28 7 7 11 11 30 30 1 1 13 13 31 31 15 15 22 22 15 15 18 18 2 2 17 17 3 3 18 18 17 17 38 38 19 19 39 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 14 14 14 16 16 16 11 11 11 18 18 14 14 14 19 19 10 10 10 12 12 12 13 13 13 15 15 15 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 24 24 24 24 25 25 25 25 25 25 25 25 3 12 29 13 23 31 15 20 21 17 19 1 12 29 18 24 12 13 26 10 14 27 10 16 28 11 17 30 9 16 5 14 27 5 14 27 5 14 27 6 16 28 6 16 28 6 16 28 7 17 30 7 17 30 7 17 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 3 29 1 3 29 1 3 29 1 23 31 1 23 31 1 23 31 18 22 18 22 18 22 8 9 8 9 8 9 2 19 2 19 25 38 25 38 3 24 3 24 25 39 25 39 24 43 24 43 22 43 22 43 -166.8073 -56.2749 73.5716 61.3063 179.7705 -62.9059 -8.0722 112.8057 -126.665 6.1854 -174.6986 -58.6799 -175.3402 59.4689 100.351 -84.3965 -65.3719 174.3084 54.3773 -165.644 73.5011 -47.0421 -46.2513 75.9182 -165.146 63.418 176.6494 -61.2382 -0.1569 179.2372 85.6029 -157.4404 -32.5632 -159.8302 -42.8735 82.0036 -33.5354 83.4213 -151.7016 -75.8467 163.3383 38.5338 167.1537 46.3387 -78.4658 41.9876 -78.8274 156.3681 122.5494 6.9485 -115.0185 8.1472 -107.4537 130.5793 -124.803 119.5962 -2.3708 -87.5276 29.3448 149.4736 27.1579 144.0303 -95.8409 159.1986 -83.929 36.1998 -178.7747 -58.7704 58.9712 67.8061 -172.1896 -54.448 -65.0441 54.9602 172.7019 160.1615 -88.9233 33.6115 45.9031 156.8182 -80.6469 -79.3031 31.6121 154.1469 -177.7105 68.8842 -54.7297 -54.6341 -168.0394 68.3466 69.2657 -44.1397 -167.7536 -123.0073 55.5907 -3.6798 174.9182 117.8386 -63.5635 119.3714 -61.321 -121.977 57.3306 2.5029 -178.1895 -1.4089 179.4181 179.8225 0.6495 -179.3879 0.0316 -0.9338 178.4858 -3.9253 -179.234 175.14 -0.1687 -175.3168 4.3456 0.0005 179.6629 0.7676 -179.6366 -178.6517 0.9442 -0.3012 -179.8957 -179.9583 0.4472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 15693 LenP2D= 48783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00258 0.00368 0.00437 0.00485 0.00528 0.00702 0.00731 0.00836 0.00970 0.01239 0.01341 0.01506 0.01651 0.01984 0.02004 0.02037 0.02067 0.02121 0.02161 0.02218 0.02429 0.02894 0.03085 0.03857 0.04025 0.04380 0.04782 0.04887 0.04969 0.05250 0.05356 0.05470 0.05653 0.05675 0.05748 0.05760 0.05822 0.05885 0.05945 0.06372 0.06741 0.07187 0.07255 0.07510 0.07874 0.08469 0.09160 0.09605 0.10706 0.11369 0.12447 0.14781 0.15100 0.15588 0.15737 0.15878 0.15900 0.15984 0.15994 0.16023 0.16029 0.16066 0.16157 0.16283 0.16612 0.16760 0.17137 0.17853 0.18341 0.19320 0.20588 0.21162 0.21955 0.22232 0.22351 0.23548 0.24026 0.24632 0.25358 0.26114 0.26930 0.27210 0.28037 0.29306 0.29566 0.29980 0.30632 0.30763 0.31220 0.31509 0.31827 0.32208 0.32316 0.32501 0.32602 0.32785 0.33276 0.33531 0.33540 0.33813 0.33932 0.34366 0.34639 0.34883 0.35050 0.35126 0.37551 0.37996 0.39066 0.40052 0.40881 0.41179 0.41724 0.42831 0.43744 0.43955 0.45570 0.46906 0.47613 0.48475 0.49131 0.50046 0.50871 0.51210 0.51639 0.52309 0.65615 0.96181 RFO step: Lambda=-1.08027664D-06. 1 2 3 0.00224023 0.00000193 0.00000000 0.00000106 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.77971 2.80441 2.90627 2.65175 2.74503 2.67949 2.76945 1.87409 2.76102 1.89657 2.76471 1.87382 2.78233 1.87460 2.63737 1.88250 2.35336 2.89640 2.89625 2.10342 2.99323 2.88610 2.90571 2.91397 2.09703 2.91323 2.09514 2.10552 2.86249 2.09748 2.88640 2.09404 2.65932 2.65823 2.66111 2.66649 2.08166 2.08485 2.09022 2.08927 2.08446 2.08774 2.67952 2.06839 2.67929 2.06883 2.06836 1.95350 1.85950 2.04308 1.87363 1.93398 1.87225 1.90708 1.90920 1.95081 1.86060 1.91558 1.94431 1.88793 1.90429 1.82216 1.85275 1.85094 1.99974 1.93407 1.98767 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1.08773 1.21582 -2.97454 -0.87974 -1.06868 1.02415 3.11895 3.01564 -1.25878 0.86340 0.97538 2.98414 -1.17686 -1.12630 0.88246 3.00464 -3.07937 1.17380 -0.93953 -0.98986 -3.01988 1.14997 1.10644 -0.92358 -3.03691 -1.90614 1.17495 0.21844 -2.98365 2.26595 -0.93614 1.82355 -1.30920 -2.37012 0.78031 -0.25373 2.89671 -0.03429 3.10441 -3.12319 0.01550 -3.08521 0.03965 -0.00974 3.11512 0.05128 3.12377 -3.08710 -0.01461 3.07817 -0.05608 0.00837 -3.12589 0.00383 3.13766 -3.12102 0.01281 -0.00324 -3.13711 3.13080 -0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000046 0.009334 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488748e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 24 24 25 14 16 11 18 14 19 10 40 12 41 13 42 15 44 23 45 23 12 13 26 15 20 21 14 27 16 28 29 17 30 23 31 18 22 19 24 32 33 34 35 36 37 25 38 25 39 43 1.471 1.484 1.5379 1.4032 1.4526 1.4179 1.4655 0.9917 1.4611 1.0036 1.463 0.9916 1.4723 0.992 1.3956 0.9962 1.2453 1.5327 1.5326 1.1131 1.584 1.5273 1.5376 1.542 1.1097 1.5416 1.1087 1.1142 1.5148 1.1099 1.5274 1.1081 1.4073 1.4067 1.4082 1.411 1.1016 1.1033 1.1061 1.1056 1.103 1.1048 1.4179 1.0945 1.4178 1.0948 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 11 14 10 12 13 15 23 4 4 4 12 12 13 2 2 2 15 15 20 5 5 5 10 10 14 6 6 6 10 10 16 1 1 1 3 3 12 7 7 7 11 11 17 1 1 1 13 13 23 15 15 18 2 2 17 3 3 18 11 11 11 32 32 33 11 11 11 35 35 36 17 17 25 8 8 9 19 19 25 22 22 24 1 2 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 18 19 40 41 42 44 45 12 13 26 13 26 26 15 20 21 20 21 21 10 14 27 14 27 27 10 16 28 16 28 28 3 12 29 12 29 29 11 17 30 17 30 30 13 23 31 23 31 31 18 22 22 17 19 19 18 24 24 32 33 34 33 34 34 35 36 37 36 37 37 25 38 38 9 16 16 25 39 39 24 43 43 111.9271 106.5413 117.06 107.3512 110.809 107.2718 109.2674 109.3891 111.7731 106.6048 109.7545 111.401 108.1702 109.108 104.4021 106.1548 106.0509 114.5768 110.8138 113.8848 105.7962 111.6018 111.5731 109.6549 110.6329 107.6019 110.8722 106.2377 111.1887 109.3347 109.5798 109.5588 105.3501 111.0927 110.4345 108.0185 110.7426 111.0338 114.7969 107.6869 109.474 103.087 108.8944 112.8652 110.685 105.0411 110.818 111.1058 109.7 109.4119 108.8619 131.0456 120.0057 113.7463 124.3423 121.9113 118.962 122.64 118.2752 110.4887 110.0904 110.6616 108.924 108.9043 107.7047 110.3059 110.562 111.0058 108.4239 108.3136 108.1437 118.7272 120.5978 120.6684 123.2811 110.747 125.9698 120.2332 118.4254 121.3402 120.8416 119.8691 119.2878 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 16 14 14 14 18 18 18 11 11 19 19 19 14 14 40 40 40 41 41 41 42 42 42 44 44 44 45 45 4 4 4 13 13 13 26 26 26 4 4 4 12 12 12 26 26 26 2 2 2 20 20 20 21 21 21 2 2 2 15 15 15 21 21 21 2 2 2 15 15 15 20 20 20 5 5 5 10 10 10 27 27 27 6 6 6 10 10 10 28 28 28 7 7 11 11 30 30 1 1 13 13 31 31 15 15 22 22 15 15 18 18 2 2 17 17 3 3 18 18 17 17 38 38 19 19 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 14 14 14 16 16 16 11 11 11 18 18 14 14 14 19 19 10 10 10 12 12 12 13 13 13 15 15 15 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 24 24 24 24 25 25 25 25 25 25 25 3 12 29 13 23 31 15 20 21 17 19 1 12 29 18 24 12 13 26 10 14 27 10 16 28 11 17 30 9 16 5 14 27 5 14 27 5 14 27 6 16 28 6 16 28 6 16 28 7 17 30 7 17 30 7 17 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 3 29 1 3 29 1 3 29 1 23 31 1 23 31 1 23 31 18 22 18 22 18 22 8 9 8 9 8 9 2 19 2 19 25 38 25 38 3 24 3 24 25 39 25 39 24 43 24 43 22 43 22 -175.5926 -58.869 64.7895 59.3707 179.3718 -62.5707 17.0759 138.5052 -100.0293 -10.015 170.1542 -116.1424 125.0591 3.2711 -92.5566 91.5458 -51.6657 -173.6126 68.35 170.5918 51.3841 -69.0338 56.2479 174.9407 -65.9247 73.0026 -172.8473 -49.7986 -0.3498 -179.8484 65.386 -174.1289 -55.6 -175.4671 -54.9819 63.5469 -55.5547 64.9304 -176.5407 -65.4986 177.6974 57.6074 172.3195 55.5156 -64.5745 52.9632 -63.8407 176.0693 99.1956 -17.612 -137.6921 -16.483 -133.2906 106.6292 -147.0379 96.1545 -23.9257 -61.9684 58.3839 177.331 52.6913 173.0436 -68.0093 -178.2697 -57.9174 61.0297 -177.5576 -57.6422 62.3779 69.7208 -170.3637 -50.3437 -61.1957 58.7198 178.7398 172.7893 -72.1343 49.4738 55.8968 170.9731 -67.4187 -64.4924 50.584 172.1921 -176.4285 67.2712 -53.8336 -56.7287 -173.029 65.8662 63.3741 -52.9261 -174.031 -109.2477 67.2792 12.4934 -170.9797 129.806 -53.6672 104.3522 -75.1298 -135.9265 44.5915 -14.6526 165.8654 -1.957 177.8784 -178.9327 0.9027 -176.7852 2.2804 -0.581 178.4847 2.9109 178.9887 -176.9066 -0.8289 176.3822 -3.2362 0.4578 -179.1606 0.2286 179.7922 -178.8363 0.7272 -0.1723 -179.7383 179.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.16579999999976 AuxInfo=1/0/N:20,21,25,22,24,17,19,10,13,12,18,16,15,23,14,11,4,6,5,7,8,9,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,22.1/rA:45OOOOOOOOO1CCCCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2;s5s10;s6s10;s1s3s12;s7s11;s1s13;s15;s2s17;s3s18;s11;s11;s17;s8s9s16;s19;s22s24;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s4;s5;s6;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091615 0.000000 2.263179 2.913720 0.000000 4.070908 6.159820 4.620663 0.000000 3.671528 5.683933 3.015802 2.985266 0.000000 3.673926 6.295593 5.464140 2.939894 4.736316 0.000000 5.501677 3.511990 5.732041 9.305142 8.615265 8.644043 0.000000 3.251781 5.256476 5.473580 5.817981 6.358725 3.510965 6.170684 0.000000 2.918053 3.931432 4.909346 5.217685 6.200463 3.622485 5.528019 2.244606 0.000000 2.906631 5.450838 3.711663 1.431102 2.341376 2.458652 8.353560 4.766301 4.520369 0.000000 4.295455 1.508298 4.383533 7.468602 7.178606 7.289017 2.509358 5.724307 4.313676 6.786312 0.000000 2.474450 4.548818 2.332623 2.410532 1.435449 3.818906 7.588978 5.259202 4.829133 1.545161 6.008659 0.000000 2.460803 5.028095 4.096952 2.346862 3.723277 1.418433 7.649699 3.474600 3.126533 1.544999 6.149096 2.576210 0.000000 1.444977 3.665308 1.430974 3.770658 2.412327 4.226860 6.302531 4.506147 4.316899 2.586533 5.076282 1.544219 2.956199 0.000000 4.992410 2.455555 4.793560 8.543994 7.769791 8.319976 1.432264 6.378468 5.423323 7.697957 1.581153 6.772235 7.171443 5.603826 0.000000 1.432096 4.288990 3.583299 3.720312 4.075601 2.407093 6.428607 2.346731 2.493500 2.545174 5.314536 2.920857 1.551330 2.424647 6.118839 0.000000 4.273105 2.334202 3.725976 7.918831 6.706509 7.862698 2.365581 6.117503 5.489935 6.952580 2.421939 5.885092 6.651548 4.598425 1.503447 5.540918 0.000000 3.082110 1.363647 2.429316 6.521392 5.419977 6.677004 3.370483 5.447285 4.649021 5.609209 2.330205 4.519691 5.392390 3.337066 2.373240 4.440235 1.421294 0.000000 2.720683 2.463223 1.397707 5.912891 4.297001 6.326607 4.583984 5.532135 5.080398 4.903541 3.694771 3.651978 5.016883 2.396599 3.703875 4.130168 2.445722 1.400936 0.000000 4.211295 2.392910 5.034026 7.409184 7.549309 6.683253 2.763096 4.755102 3.292371 6.705047 1.512565 6.252127 5.756948 5.336989 2.599459 4.868200 3.430362 3.267957 4.486387 0.000000 5.350804 2.383447 5.137559 7.914883 7.813913 8.095137 3.632541 6.954332 5.235825 7.474600 1.516439 6.658445 6.924980 5.990902 2.577404 6.361513 3.526793 3.380099 4.649536 2.547756 0.000000 4.975321 3.621018 4.224946 8.663736 7.040934 8.612332 3.064627 6.769043 6.522899 7.587913 3.790998 6.450236 7.431369 5.064819 2.626344 6.228956 1.383259 2.436602 2.829422 4.699120 4.845551 0.000000 2.313057 4.237308 4.538779 4.833082 5.543602 2.985864 5.831766 1.375367 1.201967 3.891470 4.862880 4.285089 2.536596 3.674178 5.756283 1.530032 5.523855 4.636260 4.767961 4.019069 5.950845 6.363039 0.000000 3.736475 3.709015 2.430384 6.890728 4.804947 7.251803 4.977630 6.257033 6.196318 5.779986 4.710458 4.513399 6.026123 3.205427 4.280153 5.027313 2.797211 2.418477 1.404666 5.525179 5.718727 2.441832 5.732310 0.000000 4.742204 4.144503 3.702941 8.198690 6.197332 8.330791 4.358837 6.828960 6.826847 7.065145 4.741620 5.854946 7.148771 4.479620 3.860430 5.997566 2.403530 2.786853 2.426609 5.606543 5.791840 1.408648 6.448598 1.394924 0.000000 3.509919 6.306311 4.304893 2.082593 2.393555 2.649748 9.005842 5.013636 5.225266 1.114984 7.645749 2.194272 2.220788 3.042012 8.432752 2.983447 7.572692 6.292409 5.436884 7.536734 8.437706 8.053484 4.407331 6.098224 7.387760 0.000000 2.908476 4.214307 2.377010 2.500124 2.102671 4.341042 7.532789 5.812041 4.942832 2.206482 5.669547 1.118170 3.030569 2.197767 6.568053 3.525273 5.818290 4.405474 3.733429 6.039920 6.082018 6.532398 4.661921 4.778087 6.079270 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9.726017 6.287027 6.157991 6.449474 6.740370 8.827984 5.667615 2.544114 7.972054 3.849240 3.183896 2.671478 0.000000 6.341609 2.672253 4.962034 5.581690 3.114873 7.508011 4.699305 8.983590 9.118874 5.222327 2.184593 4.490216 6.655555 4.887485 3.530350 6.865195 4.112683 3.686370 4.712341 2.826329 1.103048 5.394892 8.367122 5.860319 6.142592 4.871855 5.160224 7.196097 4.505885 3.660214 6.676816 3.824414 2.618385 3.200844 1.791618 0.000000 6.086082 2.720109 4.712978 6.395076 3.826914 7.730274 4.181556 8.505249 9.023337 5.647662 2.191521 4.875420 6.877345 4.706733 2.745774 6.693155 3.047271 3.027974 4.040946 3.522305 1.104786 4.083604 8.127675 4.863427 4.877306 5.135086 5.685805 7.545111 4.036316 2.592079 6.329405 4.348930 3.816159 3.854391 1.791783 1.787801 0.000000 7.083595 4.531246 5.364897 9.546321 6.883772 10.199016 3.264696 9.284474 9.961547 8.408939 4.380064 7.234036 9.081522 6.211040 2.965552 8.227044 2.178113 3.432794 3.949689 5.515857 5.043486 1.094546 9.173918 3.459284 2.189030 8.177534 7.700010 9.541578 5.773063 3.037622 8.015084 5.446662 6.422808 5.864611 5.398113 6.013552 4.607650 0.000000 3.447198 4.635114 2.707514 7.224726 5.470773 7.060059 6.042203 5.398826 5.860919 5.882865 5.755864 4.872376 5.889882 3.410484 5.404288 4.716581 3.915643 3.407180 2.158763 6.899799 6.349974 3.464061 5.229548 1.094775 2.196225 5.975541 5.131784 6.165753 3.437253 6.031708 4.818588 6.763752 7.266956 7.794450 7.288581 6.731979 5.787859 4.373124 0.000000 4.742559 5.224284 4.964114 0.991726 2.459659 3.809071 8.523431 6.788876 6.121221 1.999546 6.144083 2.584316 3.263931 4.041509 7.498012 4.487890 7.278001 6.029073 5.949408 6.469501 5.771792 8.320515 5.759159 7.181260 8.266516 2.414677 2.879398 3.505896 4.350061 8.019869 4.752629 6.985368 5.678317 7.274457 6.638700 4.851557 5.869568 9.306894 7.425229 0.000000 4.039341 1.846491 2.647991 3.844799 1.003622 5.718462 5.191724 7.046390 6.728291 3.283259 3.014769 2.045445 4.540594 2.635614 4.230124 4.776607 3.994536 2.757695 3.094978 3.605403 3.205773 5.152825 6.179771 4.482829 5.337951 3.462080 2.491123 4.833182 2.846851 4.926090 4.966403 3.999344 3.217465 4.582071 4.262309 2.753235 3.385623 6.116966 5.086804 3.390913 0.000000 4.459023 7.564452 6.089545 2.479412 4.919580 0.991585 10.893199 4.687477 4.159107 2.597423 8.708060 4.054101 1.996277 4.768753 9.758460 3.266329 9.101022 7.844569 7.208641 9.380385 8.286564 9.757989 3.858286 8.014069 9.255585 2.864335 4.353588 2.413347 5.019744 10.233246 3.492657 9.819627 8.767068 10.255046 9.225089 7.557790 7.991714 10.782157 7.818630 3.394772 5.857840 0.000000 5.812792 5.284805 4.650914 9.199136 6.982425 9.222662 5.252704 7.524307 8.316354 7.875648 5.817341 6.810374 8.127826 5.440795 4.820861 6.973440 3.424784 3.886539 3.438124 7.039979 6.441496 2.180456 7.579446 2.174058 1.094528 7.748600 7.202150 8.529030 5.121802 5.159697 6.826924 6.889217 7.731671 7.674884 7.101991 7.176847 5.817755 2.521374 2.522753 9.223785 6.396548 9.964331 0.000000 8.613421 3.957152 6.402893 9.524864 6.652136 11.219010 0.991997 11.517428 11.600151 8.897710 2.868542 7.586658 10.018002 7.328874 2.028735 9.750252 3.278500 4.118365 5.419749 2.802353 3.961519 4.095017 10.982097 5.946110 5.391919 8.819507 7.844011 10.313622 7.153011 2.326922 9.734346 2.602635 3.899865 2.604813 3.860357 4.821350 4.476179 4.028627 7.012145 8.933072 5.707575 11.484933 6.175954 0.000000 4.022343 8.850441 6.237066 6.768078 7.475223 4.373065 11.483702 0.996175 2.411871 5.697375 10.181270 6.160861 4.373689 5.379126 10.494008 3.278547 9.218215 8.248487 6.985188 11.261826 10.141076 9.108076 1.965523 6.825782 7.970528 5.836565 6.389902 4.615577 5.536918 10.989516 3.407243 11.407310 11.117814 12.235824 11.168907 9.951919 9.470321 10.022850 5.994517 7.610421 7.939503 5.302753 8.117072 12.356767 0.000000 0.4042064 0.1188314 0.0975147 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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 15096 LenP2D= 46781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 279 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1296.57454685395 -1296.57495782497 -0.000410971017 -1296.96774613997 -0.392788315000 -1296.86781635221 0.099929787764 -1297.06000571937 -0.192189367162 -1297.07279385203 -0.012788132660 -1297.07318548667 -0.000391634644 -1297.07347876534 -0.000293278668 -1297.07349265650 -0.000013891154 -1297.07350718251 -0.000014526019 -1297.07350757836 -0.000000395845 -1297.07350777935 -0.000000200992 -1297.07350800553 -0.000000226184 -1297.07350803440 -0.000000028864 -1297.07350803735 -0.000000002949 -1297.07350803748 -0.000000000128 -1297.07350803747 0.000000000004 -1297.07350803754 -0.000000000070 -1297.07350804 18 1.292508297821e+03 -7.922384071555e+03 2.892205194716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65314390e-01 -1.76043792e-01 8.34044650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 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 1 1 -0.016377596 -0.000844910 -0.000794626 0.011662477 -0.004889662 -0.008039657 0.004197551 -0.015907292 -0.001602160 0.014804859 -0.009081416 -0.019216322 0.013283243 -0.022786696 0.009791736 0.021584774 0.021003295 -0.011871751 -0.004886535 0.018014289 0.017355490 0.008132476 0.017383946 0.022559844 -0.033326893 -0.004228811 -0.060569348 -0.016117568 0.004857994 -0.008547474 -0.003384150 -0.009318761 -0.003298537 0.003076649 0.012712464 0.010548800 -0.009300233 -0.005946473 0.002090840 -0.005148702 -0.001692843 -0.022957727 0.001085327 -0.004363046 -0.002622344 -0.000852283 0.000319765 -0.007171043 0.011311956 -0.004935662 -0.013986843 -0.010790298 -0.001838195 0.013436978 -0.007364798 -0.001398591 0.004598606 0.013984486 0.011639279 -0.000243211 0.001678781 -0.004304581 -0.009896599 -0.007783536 -0.000052698 0.008507439 0.036443005 0.001525950 0.049457412 0.004497691 -0.001573149 -0.002796449 -0.007449144 0.001864966 0.012871993 -0.007245848 0.003611521 0.005096468 0.000016101 0.011512957 0.004245404 -0.002410936 -0.005031241 0.014555048 0.006671312 -0.002317262 0.004062240 0.002011698 -0.003922297 -0.004417902 0.002986908 0.003280942 -0.006165026 -0.001593293 0.000136084 0.001727209 -0.005392111 -0.002815529 -0.001560259 -0.006657068 0.004026323 -0.004925810 -0.006341141 0.004597172 -0.001146800 0.002015551 0.002028749 -0.001035168 -0.002542831 -0.003282196 0.003590479 -0.003068403 0.000848439 0.001421193 0.003059783 -0.003321258 0.001784829 0.001224468 -0.003416840 0.000993557 -0.002299508 -0.002907453 0.001149698 0.003782562 -0.001136584 0.006890272 -0.000676675 -0.001134257 0.004704296 -0.005570034 0.005948421 -0.005618564 -0.000932073 -0.002864854 -0.002956213 0.060569348 0.011418023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.11712500857 -1297.11852159511 -0.001396586540 -1297.11849532574 0.000026269368 -1297.11853559067 -0.000040264929 -1297.11867931653 -0.000143725859 -1297.11867299274 0.000006323788 -1297.11868051545 -0.000007522710 -1297.11868052953 -0.000000014077 -1297.11868063590 -0.000000106377 -1297.11868064241 -0.000000006502 -1297.11868064264 -0.000000000236 -1297.11868064269 -0.000000000047 -1297.11868064266 0.000000000030 -1297.11868064 13 1.291292135398e+03 -7.751559006178e+03 2.806889436070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816420 -18.815952 -18.799431 -18.787812 -18.782619 -18.771652 -18.767182 -18.762774 -18.760562 -10.042207 -10.017607 -9.993870 -9.984775 -9.977565 -9.976904 -9.976110 -9.960675 -9.960415 -9.959966 -9.929279 -9.924619 -9.922925 -9.919021 -9.911912 -9.909691 -1.022883 -1.001902 -0.989767 -0.952484 -0.949015 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0.217317 0.219898 0.222428 0.227659 0.233891 0.243695 0.252678 0.258876 0.260871 0.268208 0.275407 0.288165 0.291339 0.300641 0.302888 0.310221 0.316404 0.323083 0.328358 0.332601 0.338521 0.346373 0.347722 0.351949 0.355488 0.359737 0.369736 0.373628 0.382673 0.386089 0.392512 0.393236 0.399141 0.402092 0.407238 0.418031 0.421935 0.426289 0.444666 0.453302 0.471496 0.471947 0.479480 0.488969 0.490254 0.498900 0.511438 0.515768 0.524558 0.530302 0.533941 0.540208 0.575560 0.594397 0.603082 0.608612 0.618681 0.628585 0.631286 0.648815 0.655075 0.664356 0.676073 0.688195 0.698279 0.714714 0.719279 0.730606 0.744603 0.751827 0.771552 0.792409 0.793226 0.799275 0.812172 0.818728 0.839836 0.854281 0.866521 0.873926 0.888436 0.892118 0.895743 0.906962 0.918626 0.928501 0.934544 0.943565 0.952563 0.962860 0.971372 0.973732 0.985436 1.008834 1.018182 1.019879 1.031226 1.047652 1.052000 1.068758 1.087931 1.102157 1.107111 1.114989 1.127947 1.137100 1.155660 1.157461 1.173460 1.178568 1.182092 1.206359 1.219321 1.231278 1.254888 1.265722 1.286811 1.300566 1.328528 1.398809 1.412751 1.439881 1.473280 1.614663 1.679854 1.695592 1.708122 1.718959 1.759753 1.794678 1.825844 1.848034 22.294382 22.387055 22.459543 22.472763 22.523367 22.543818 22.569245 22.582816 22.614697 22.620281 22.627691 22.637245 22.651831 22.665442 22.683563 22.776988 41.443834 41.487929 41.499409 41.520881 41.525149 41.538612 41.563960 41.572382 41.592083 29.116417 29.116010 29.116272 29.116523 29.117952 29.116904 29.118185 29.118116 29.117788 15.956465 15.959841 15.960426 15.958557 15.952398 15.956912 15.954988 15.957925 15.957568 15.957065 15.952230 15.955200 15.954576 15.956163 15.955488 15.955524 2.502179 2.367639 2.435654 2.431327 2.554516 2.668431 2.738610 2.559803 2.675620 1.613111 1.648985 1.813734 1.730342 1.709885 1.809610 1.371902 1.597928 1.856466 1.839170 1.757586 1.727976 1.665473 1.561072 1.334836 1.731473 1.533498 1.553866 1.430759 1.447657 1.564562 1.784128 1.493399 1.435993 1.467486 1.402765 2.244810 1.549922 1.395488 1.547875 1.760410 1.646904 1.444859 1.674619 1.189659 1.589431 1.322642 1.505125 1.599339 2.184434 1.357348 1.485527 1.889288 2.052028 2.046775 2.009574 2.037978 1.761216 2.235289 2.139368 2.414821 2.411816 2.101306 2.331484 2.328380 1.625901 2.208709 2.265309 2.318637 1.796859 2.360461 1.624594 1.657783 2.104356 1.579116 2.068925 1.818164 1.998678 1.797141 1.958285 1.852487 1.709218 1.593700 1.480911 1.454068 1.650550 1.370230 1.397184 1.735989 1.345738 1.581041 1.528802 1.792323 1.838231 1.594144 1.893423 1.650169 2.219613 1.495553 1.987534 2.006868 1.423877 1.734840 1.769497 1.609020 1.670347 2.053540 1.694941 1.304607 2.122654 2.007739 1.571384 1.809222 1.452023 1.805196 2.067389 2.155208 1.912977 1.615209 1.753134 1.760757 1.695804 1.531225 1.730768 1.480243 1.354828 1.705900 1.816340 1.941782 1.545770 1.852472 1.625517 1.862728 2.043367 1.904838 2.019684 2.160810 2.082113 2.142705 2.138907 1.935971 2.115140 1.957902 2.256596 2.038687 2.080344 2.215828 2.192010 2.030555 1.697796 2.250683 2.380855 2.126461 2.510351 1.976717 2.017162 1.883306 2.161556 2.081072 2.072811 2.273970 2.108518 2.631771 2.472062 3.100025 2.211933 2.273548 2.138579 2.330827 2.261039 2.282084 2.150276 2.512185 2.546471 2.481721 2.620960 2.558958 2.731176 2.568288 2.679955 2.774819 2.755431 2.785895 2.722542 2.703779 2.825063 2.821256 2.817947 2.924161 2.889634 2.896775 2.953055 2.789817 3.015602 2.908553 2.792255 2.937690 2.909967 3.012207 2.951900 2.927290 2.906280 2.778127 2.958162 2.813448 2.873063 2.739660 2.870081 2.893124 2.734240 2.839281 2.920534 2.715665 2.634368 2.750979 2.808232 2.836581 2.785716 2.927715 3.054660 2.771862 2.831005 2.811059 2.933789 3.030337 3.221723 3.101768 3.313927 3.159595 3.374365 2.996466 3.345603 4.660716 5.019002 4.787879 4.995992 5.136399 5.115034 5.317932 5.313483 5.392600 57.406362 57.411479 57.409547 57.416506 57.402958 57.408593 57.406327 57.398817 57.397457 57.397166 57.380604 57.376904 57.393276 57.393422 57.398089 57.385847 105.854858 105.851918 105.847515 105.843113 105.845503 105.843975 105.840954 105.842645 105.839104 1.291292135398D+03 PT26631.300S 2017-10-23T19:18:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O 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 H H -0.257612 -0.248554 -0.300188 -0.411882 -0.446218 -0.396593 -0.420913 -0.414839 -0.190191 -0.182824 0.354533 -0.202100 -0.183964 -0.038101 -0.322663 -0.080834 0.295599 0.073330 0.287373 -0.803396 -0.770493 -0.413732 0.176356 -0.386408 -0.213413 0.237989 0.292068 0.301256 0.241582 0.232320 0.234646 0.249853 0.307583 0.211064 0.207318 0.246203 0.234705 0.255333 0.240020 0.357574 0.362502 0.333207 0.226459 0.346317 0.379730 0.00000 -18.77165 -18.76718 -18.76277 -18.76056 -10.04221 -10.01761 -9.99387 -9.98478 -9.97757 -9.97690 -9.97611 -9.96068 -9.96041 -9.95997 -9.92928 -9.92462 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0.22766 0.23389 0.24369 0.25268 0.25888 0.26087 0.26821 0.27541 0.28817 0.29134 0.30064 0.30289 0.31022 0.31640 0.32308 0.32836 0.33260 0.33852 0.34637 0.34772 0.35195 0.35549 0.35974 0.36974 0.37363 0.38267 0.38609 0.39251 0.39324 0.39914 0.40209 0.40724 0.41803 0.42194 0.42629 0.44467 0.45330 0.47150 0.47195 0.47948 0.48897 0.49025 0.49890 0.51144 0.51577 0.52456 0.53030 0.53394 0.54021 0.57556 0.59440 0.60308 0.60861 0.61868 0.62859 0.63129 0.64881 0.65507 0.66436 0.67607 0.68819 0.69828 0.71471 0.71928 0.73061 0.74460 0.75183 0.77155 0.79241 0.79323 0.79927 0.81217 0.81873 0.83984 0.85428 0.86652 0.87393 0.88844 0.89212 0.89574 0.90696 0.91863 0.92850 0.93454 0.94356 0.95256 0.96286 0.97137 0.97373 0.98544 1.00883 1.01818 1.01988 1.03123 1.04765 1.05200 1.06876 1.08793 1.10216 1.10711 1.11499 1.12795 1.13710 1.15566 1.15746 1.17346 1.17857 1.18209 1.20636 1.21932 1.23128 1.25489 1.26572 1.28681 1.30057 1.32853 1.39881 1.41275 1.43988 1.47328 1.61466 1.67985 1.69559 1.70812 1.71896 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0.000004574 0.000016699 -0.000066189 0.000061421 0.000026468 0.000005367 0.000026821 0.000007294 0.000136595 0.000120806 0.000037552 -0.000006492 0.000011701 0.000012281 -0.000003997 -0.000017957 0.000005631 -0.000017172 -0.000024776 0.000019178 0.000027060 0.000001636 0.000012506 336.16579999999976 AuxInfo=1/0/N:20,21,25,22,24,17,19,10,13,12,18,16,15,23,14,11,4,6,5,7,8,9,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,22.1/rA:45OOOOOOOOO1CCCCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2;s5s10;s6s10;s1s3s12;s7s11;s1s13;s15;s2s17;s3s18;s11;s11;s17;s8s9s16;s19;s22s24;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s4;s5;s6;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000190120 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H20O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.16579999999976 0 1 AuxInfo=1/0/N:20,21,25,22,24,17,19,10,13,12,18,16,15,23,14,11,4,6,5,7,8,9,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,22.1/rA:45OOOOOOOOO1CCCCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2;s5s10;s6s10;s1s3s12;s7s11;s1s13;s15;s2s17;s3s18;s11;s11;s17;s8s9s16;s19;s22s24;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s4;s5;s6;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28892.inp" -scrdir="/scratch/" chk=000190120-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 000190120 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000081 0.068736 0.018039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2356.2587774279 290 680 290 94 94 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.16579999999976 AuxInfo=1/0/N:20,21,25,22,24,17,19,10,13,12,18,16,15,23,14,11,4,6,5,7,8,9,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,22.1/rA:45OOOOOOOOO1CCCCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2;s5s10;s6s10;s1s3s12;s7s11;s1s13;s15;s2s17;s3s18;s11;s11;s17;s8s9s16;s19;s22s24;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s4;s5;s6;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931443 0.000000 2.324871 2.888225 0.000000 4.229376 5.678732 4.891672 0.000000 3.773110 2.810769 2.999866 2.890649 0.000000 3.730766 7.304165 5.580237 2.891863 4.846393 0.000000 7.786221 3.364327 5.566306 9.034396 6.154418 10.567942 0.000000 3.236986 7.975607 5.467965 5.991385 6.569497 3.713422 10.666979 0.000000 3.052743 7.873564 5.207552 5.241960 6.234794 3.423933 10.764747 2.325122 0.000000 2.904759 4.968008 3.770191 1.465527 2.388123 2.467216 8.304098 4.838818 4.420589 0.000000 6.357114 1.537931 4.377455 6.743804 3.879214 8.501608 2.575443 9.275473 9.332472 6.148923 0.000000 2.484767 3.629991 2.423548 2.482613 1.461070 3.821029 6.951994 5.305217 4.788522 1.532711 4.961572 0.000000 2.489008 6.078534 4.199707 2.404257 3.769748 1.463022 9.334041 3.620706 2.989708 1.532629 7.382147 2.532286 0.000000 1.470956 3.539826 1.452606 3.824519 2.484230 4.225648 6.560656 4.508754 4.426064 2.513344 4.934478 1.542007 2.929525 0.000000 6.850617 2.466968 4.793988 7.995054 5.113228 9.422120 1.472346 9.626720 9.890245 7.202085 1.583952 5.965589 8.275290 5.553733 0.000000 1.484030 5.957933 3.675507 3.772493 4.221200 2.403819 8.974064 2.406472 2.473540 2.508000 7.293201 2.928118 1.541616 2.448754 7.912032 0.000000 5.727758 2.353689 3.739498 7.598651 4.825191 8.639199 2.411948 8.392862 8.747677 6.596467 2.426927 5.335609 7.456301 4.587134 1.514766 6.873288 0.000000 4.524664 1.403246 2.434598 6.300798 3.581431 7.412918 3.288578 7.411222 7.544644 5.312485 2.358639 3.978622 6.168043 3.309794 2.377637 5.694008 1.407253 0.000000 3.371977 2.486291 1.417923 5.997634 3.685904 6.655902 4.522189 6.202005 6.334248 4.830700 3.721462 3.535624 5.370441 2.448380 3.726247 4.669218 2.461392 1.408199 0.000000 7.309007 2.450469 5.254622 7.180276 4.468971 9.297490 2.863912 10.376615 10.156256 6.851284 1.527260 5.635105 8.145628 5.900181 2.617958 8.260388 3.671620 3.535301 4.822162 0.000000 6.535533 2.457079 4.956000 6.422901 3.762945 8.127477 3.824468 9.181345 9.459104 5.874525 1.537637 5.001494 7.211275 5.086184 2.569842 7.202128 3.288564 3.204251 4.396007 2.568767 0.000000 6.022724 3.663635 4.270920 8.523729 5.903542 9.179050 3.204906 8.353633 8.927636 7.375138 3.816115 6.175319 8.026635 5.137443 2.659257 7.196496 1.406675 2.437004 2.855248 5.031296 4.534310 0.000000 2.389947 7.272769 4.704355 4.929801 5.671306 2.951351 10.152604 1.395638 1.245345 3.868864 8.660923 4.296477 2.530889 3.737215 9.170605 1.527420 8.015337 6.877017 5.691942 9.617547 8.662166 8.163683 0.000000 3.834600 3.740681 2.481896 7.126469 5.007158 7.333742 4.985293 6.134908 6.568130 5.840014 4.739944 4.697326 6.127264 3.351516 4.313082 5.119520 2.820967 2.420045 1.411047 5.920087 5.386641 2.466192 5.885544 0.000000 5.200427 4.190554 3.767767 8.304576 5.966498 8.578303 4.446983 7.291095 7.922790 7.035164 4.774031 5.896100 7.428447 4.618902 3.897679 6.408636 2.430361 2.792080 2.452747 6.003520 5.439962 1.417944 7.184615 1.417821 0.000000 3.304266 5.012718 4.125526 2.118823 2.569093 2.662860 8.256263 4.906023 4.994780 1.113081 6.020941 2.156889 2.169050 2.771003 7.025288 2.769265 6.455117 5.302161 4.927627 6.876098 5.500009 7.201113 4.210902 5.861809 6.929343 0.000000 2.746897 3.976469 2.566322 2.724257 2.135054 4.198901 7.201360 5.641403 4.668692 2.186166 5.389751 1.109699 2.821289 2.155024 6.401126 3.343501 5.780377 4.375656 3.869956 5.840334 5.672129 6.623869 4.461408 5.033675 6.297765 3.089721 0.000000 2.767275 6.379610 4.357037 2.624487 4.138645 2.131245 9.619655 4.029367 2.694269 2.171878 7.765534 2.813570 1.108701 3.344850 8.686383 2.179492 7.868498 6.517335 5.674242 8.381922 7.769140 8.460092 2.718896 6.459660 7.826328 3.088006 2.648964 0.000000 2.132968 3.537190 2.120830 4.212997 2.690796 4.434338 6.409598 4.594312 5.024734 2.837456 4.716475 2.202843 3.384342 1.114191 5.236374 2.754800 4.271248 3.185950 2.502878 5.885796 4.616013 4.759356 4.114903 3.249579 4.320429 2.635798 3.093035 4.065432 0.000000 7.508932 3.323428 5.616483 8.543386 5.712464 9.894291 2.118817 10.098297 10.561384 7.741341 2.208957 6.638164 8.850225 6.207620 1.109936 8.460593 2.198421 3.213708 4.497615 3.242792 2.570630 3.020145 9.750714 4.945844 4.349150 7.417021 7.197138 9.365064 5.717805 0.000000 2.144570 6.053127 4.065158 4.125067 4.394571 2.595000 8.980099 2.422587 3.324629 2.795539 7.248807 3.350968 2.180878 2.742943 7.804020 1.108120 6.778024 5.727389 4.795622 8.348725 6.968674 7.043322 2.164720 5.150237 6.301231 2.595228 4.036380 3.094375 2.581869 8.218278 0.000000 7.419256 2.700602 5.223128 7.629512 4.939401 9.701420 2.570387 10.571661 10.217426 7.267593 2.173410 5.922092 8.452581 6.098417 2.819769 8.506710 3.710930 3.590958 4.786307 1.101566 3.517115 4.969725 9.770716 5.813389 5.887274 7.422341 5.957178 8.574859 6.227163 3.652161 8.701868 0.000000 7.154960 2.664423 5.269637 6.455437 3.953016 8.786587 3.937864 10.228924 9.858799 6.322096 2.169626 5.201559 7.679440 5.748131 3.562412 7.992125 4.430561 3.983832 5.122611 1.103257 2.810289 5.827777 9.375500 6.366826 6.658904 6.411808 5.351119 7.869728 5.824485 4.164255 8.135285 1.794131 0.000000 8.324975 3.436387 6.296406 8.042484 5.382702 10.199511 3.030748 11.332182 11.199900 7.763592 2.179016 6.626946 9.107897 6.894953 2.943983 9.232285 4.274253 4.409557 5.762833 1.106098 2.844390 5.561948 10.619282 6.771246 6.685041 7.700108 6.887596 9.392094 6.782699 3.251361 9.249076 1.796225 1.784054 0.000000 7.625776 3.439182 6.037497 7.348546 4.789548 9.102146 3.978216 10.202239 10.545517 6.882104 2.183248 6.075639 8.248864 6.182863 2.893793 8.259037 3.931289 4.134466 5.393571 2.842535 1.105591 5.092504 9.726017 6.287027 6.157991 6.449474 6.740370 8.827983 5.667614 2.544114 7.972054 3.849240 3.183896 2.671478 0.000000 6.341609 2.672254 4.962034 5.581689 3.114872 7.508010 4.699306 8.983590 9.118874 5.222327 2.184594 4.490215 6.655555 4.887485 3.530351 6.865195 4.112683 3.686370 4.712342 2.826329 1.103049 5.394892 8.367122 5.860320 6.142593 4.871854 5.160224 7.196097 4.505885 3.660215 6.676816 3.824414 2.618386 3.200844 1.791618 0.000000 6.086082 2.720109 4.712979 6.395076 3.826914 7.730273 4.181556 8.505249 9.023337 5.647662 2.191521 4.875420 6.877345 4.706733 2.745774 6.693155 3.047270 3.027974 4.040946 3.522305 1.104786 4.083604 8.127676 4.863427 4.877307 5.135086 5.685805 7.545111 4.036316 2.592079 6.329406 4.348930 3.816159 3.854391 1.791782 1.787802 0.000000 7.083594 4.531245 5.364896 9.546320 6.883772 10.199015 3.264695 9.284473 9.961546 8.408938 4.380064 7.234036 9.081521 6.211040 2.965552 8.227043 2.178113 3.432793 3.949688 5.515857 5.043486 1.094546 9.173918 3.459283 2.189030 8.177534 7.700009 9.541577 5.773062 3.037622 8.015084 5.446661 6.422808 5.864611 5.398113 6.013552 4.607650 0.000000 3.447198 4.635115 2.707514 7.224725 5.470773 7.060058 6.042202 5.398826 5.860919 5.882865 5.755865 4.872377 5.889882 3.410484 5.404288 4.716580 3.915642 3.407181 2.158763 6.899799 6.349974 3.464061 5.229548 1.094775 2.196225 5.975541 5.131783 6.165753 3.437253 6.031707 4.818588 6.763752 7.266955 7.794449 7.288581 6.731979 5.787859 4.373123 0.000000 4.742558 5.224285 4.964115 0.991726 2.459659 3.809071 8.523431 6.788876 6.121220 1.999545 6.144083 2.584316 3.263931 4.041509 7.498013 4.487890 7.278000 6.029074 5.949408 6.469501 5.771792 8.320515 5.759159 7.181261 8.266516 2.414677 2.879399 3.505896 4.350061 8.019869 4.752629 6.985367 5.678317 7.274456 6.638699 4.851556 5.869569 9.306894 7.425229 0.000000 4.039341 1.846491 2.647991 3.844799 1.003623 5.718462 5.191723 7.046391 6.728292 3.283259 3.014768 2.045445 4.540594 2.635615 4.230124 4.776607 3.994535 2.757695 3.094978 3.605402 3.205773 5.152825 6.179772 4.482830 5.337951 3.462081 2.491123 4.833183 2.846852 4.926090 4.966404 3.999343 3.217464 4.582070 4.262308 2.753235 3.385623 6.116966 5.086804 3.390914 0.000000 4.459023 7.564453 6.089546 2.479412 4.919581 0.991586 10.893200 4.687477 4.159108 2.597423 8.708061 4.054101 1.996278 4.768753 9.758461 3.266330 9.101022 7.844569 7.208641 9.380385 8.286564 9.757990 3.858287 8.014071 9.255585 2.864336 4.353589 2.413348 5.019744 10.233246 3.492657 9.819627 8.767068 10.255046 9.225089 7.557790 7.991714 10.782157 7.818631 3.394772 5.857841 0.000000 5.812792 5.284805 4.650913 9.199135 6.982425 9.222661 5.252703 7.524306 8.316353 7.875648 5.817341 6.810374 8.127825 5.440795 4.820860 6.973439 3.424783 3.886538 3.438123 7.039979 6.441495 2.180456 7.579446 2.174057 1.094528 7.748599 7.202149 8.529029 5.121802 5.159696 6.826924 6.889217 7.731671 7.674883 7.101990 7.176846 5.817755 2.521374 2.522752 9.223785 6.396548 9.964331 0.000000 8.613420 3.957151 6.402892 9.524863 6.652136 11.219010 0.991997 11.517427 11.600150 8.897710 2.868542 7.586657 10.018002 7.328874 2.028735 9.750252 3.278500 4.118365 5.419749 2.802353 3.961519 4.095016 10.982097 5.946109 5.391919 8.819507 7.844011 10.313621 7.153011 2.326922 9.734346 2.602635 3.899866 2.604814 3.860357 4.821351 4.476179 4.028626 7.012145 8.933072 5.707574 11.484933 6.175953 0.000000 4.022344 8.850441 6.237066 6.768077 7.475223 4.373065 11.483701 0.996176 2.411871 5.697375 10.181270 6.160861 4.373689 5.379125 10.494008 3.278547 9.218214 8.248487 6.985187 11.261825 10.141075 9.108077 1.965522 6.825782 7.970528 5.836566 6.389902 4.615577 5.536918 10.989515 3.407243 11.407309 11.117813 12.235823 11.168907 9.951918 9.470322 10.022849 5.994517 7.610421 7.939503 5.302753 8.117071 12.356767 0.000000 C16H20O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.16579999999976 AuxInfo=1/0/N:20,21,25,22,24,17,19,10,13,12,18,16,15,23,14,11,4,6,5,7,8,9,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,22.1/rA:45OOOOOOOOO1CCCCCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2;s5s10;s6s10;s1s3s12;s7s11;s1s13;s15;s2s17;s3s18;s11;s11;s17;s8s9s16;s19;s22s24;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s4;s5;s6;s25;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042064 0.1188314 0.0975147 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 15096 LenP2D= 46781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 278 279 279 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1296.65079137731 -1296.60295968150 0.047831695817 -1296.98129626084 -0.378336579338 -1296.71918419575 0.262112065088 -1297.08372218460 -0.364537988855 -1297.11581515067 -0.032092966062 -1297.11822071330 -0.002405562634 -1297.11854916216 -0.000328448858 -1297.11857753337 -0.000028371210 -1297.11863573506 -0.000058201689 -1297.11863549631 0.000000238751 -1297.11863610238 -0.000000606079 -1297.11863626635 -0.000000163961 -1297.11863630434 -0.000000037998 -1297.11863631186 -0.000000007522 -1297.11863631216 -0.000000000296 -1297.11863631218 -0.000000000015 -1297.11863631 17 1.291292364107e+03 -7.751559732341e+03 2.806889954495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564405. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.13D+02 8.88D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 8.88D+01 2.63D+00. 135 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.44D-01 5.10D-02. 135 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.80D-04 8.82D-04. 102 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.03D-08 2.20D-05. 9 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.32D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.23D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 654 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.526 9.733 219.134 -9.131 7.791 136.989 388.547 12.957 377.083 -38.097 26.598 262.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5510.800S 2017-10-23T19:41:45.000+02:00 -18.81642 -18.81595 -18.79942 -18.78780 -18.78263 -18.77165 -18.76717 -18.76276 -18.76054 -10.04220 -10.01760 -9.99387 -9.98478 -9.97756 -9.97690 -9.97610 -9.96067 -9.96041 -9.95996 -9.92928 -9.92462 -9.92292 -9.91902 -9.91192 -9.90969 -1.02288 -1.00190 -0.98976 -0.95248 -0.94902 -0.94416 -0.94019 -0.93074 -0.91881 -0.79419 -0.75572 -0.72658 -0.72385 -0.70899 -0.68121 -0.65082 -0.63722 -0.62883 -0.59736 -0.56510 -0.56159 -0.55352 -0.53773 -0.52940 -0.50557 -0.49316 -0.48721 -0.47930 -0.46401 -0.45527 -0.45172 -0.44635 -0.44188 -0.43574 -0.41830 -0.41409 -0.41156 -0.40675 -0.39263 -0.39170 -0.38266 -0.37693 -0.37334 -0.37051 -0.36039 -0.35842 -0.35418 -0.34652 -0.34233 -0.33854 -0.33333 -0.33283 -0.32034 -0.30943 -0.30260 -0.29940 -0.29214 -0.28854 -0.28302 -0.27919 -0.25769 -0.24637 -0.24101 -0.23695 -0.23494 -0.22841 -0.22466 -0.21799 -0.21005 -0.06725 -0.06063 -0.04252 0.01002 0.01834 0.02543 0.03652 0.04150 0.06097 0.06349 0.07597 0.08443 0.08725 0.09497 0.09713 0.10329 0.10552 0.10954 0.11282 0.12368 0.12833 0.13125 0.13553 0.13856 0.13946 0.14069 0.14707 0.14876 0.15228 0.15509 0.16439 0.16657 0.17455 0.17983 0.18092 0.19106 0.19381 0.19956 0.20448 0.21734 0.21993 0.22244 0.22768 0.23390 0.24371 0.25268 0.25889 0.26087 0.26824 0.27542 0.28818 0.29134 0.30070 0.30292 0.31025 0.31641 0.32310 0.32837 0.33261 0.33855 0.34638 0.34776 0.35197 0.35552 0.35975 0.36978 0.37364 0.38269 0.38612 0.39251 0.39328 0.39916 0.40213 0.40726 0.41809 0.42194 0.42633 0.44467 0.45331 0.47150 0.47195 0.47947 0.48896 0.49026 0.49890 0.51144 0.51576 0.52455 0.53031 0.53396 0.54020 0.57555 0.59440 0.60308 0.60861 0.61869 0.62859 0.63126 0.64882 0.65508 0.66438 0.67608 0.68820 0.69829 0.71472 0.71929 0.73060 0.74460 0.75184 0.77155 0.79241 0.79323 0.79927 0.81219 0.81874 0.83985 0.85429 0.86652 0.87393 0.88844 0.89213 0.89575 0.90696 0.91862 0.92850 0.93455 0.94357 0.95256 0.96287 0.97137 0.97374 0.98544 1.00884 1.01819 1.01991 1.03122 1.04765 1.05201 1.06877 1.08792 1.10217 1.10711 1.11499 1.12794 1.13709 1.15568 1.15746 1.17346 1.17857 1.18208 1.20636 1.21934 1.23130 1.25489 1.26571 1.28681 1.30058 1.32853 1.39881 1.41275 1.43987 1.47329 1.61467 1.67988 1.69561 1.70814 1.71898 1.75976 1.79467 1.82587 1.84806 22.29438 22.38706 22.45955 22.47276 22.52337 22.54382 22.56925 22.58282 22.61470 22.62028 22.62769 22.63725 22.65184 22.66544 22.68356 22.77699 41.44384 41.48794 41.49940 41.52089 41.52516 41.53863 41.56396 41.57239 41.59210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O 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 H H -0.236803 -0.357026 -0.274517 -0.464607 -0.496008 -0.458549 -0.419628 -0.407699 -0.208104 -0.135622 0.334667 -0.135033 -0.114150 -0.049640 -0.317668 -0.101333 0.335703 0.103295 0.222087 -0.760662 -0.716065 -0.407884 0.178731 -0.349765 -0.208605 0.220538 0.251746 0.261094 0.207524 0.228978 0.247847 0.269228 0.239718 0.205066 0.213559 0.248807 0.237991 0.251901 0.265999 0.368588 0.399407 0.367548 0.231869 0.344352 0.383124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O O O C C C C C C C C C C C C C C C C -0.236803 -0.357026 -0.274517 -0.096019 -0.096601 -0.091001 -0.075276 -0.024574 -0.208104 0.084915 0.334667 0.116713 0.146944 0.157884 -0.088690 0.146514 0.335703 0.103295 0.222087 -0.046650 -0.015708 -0.155983 0.178731 -0.083766 0.023264 0.00000 -2.60371297e+00 -4.54665681e-01 1.66997631e+00 2.55525731e+02 9.73345692e+00 2.19133883e+02 -9.13084596e+00 7.79149836e+00 1.36988677e+02 -8.3397 -3.3825 0.0002 0.0007 0.0011 4.1264 15.6812 29.4949 39.9668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1007 29.4692 39.9417 42.1533 59.8987 70.6340 86.4897 98.1729 106.7732 135.2333 156.5912 180.9564 203.3082 215.1701 226.3164 237.1598 243.3365 253.6495 260.6008 266.8305 287.6432 303.7514 312.1841 317.7320 326.3472 362.8894 370.5004 380.5345 400.2073 408.2575 426.4416 448.7233 464.7510 483.4785 514.0959 526.7811 529.0663 540.3359 542.6983 560.2495 590.3478 611.3590 617.1068 629.7044 641.2899 651.6782 714.8162 728.1611 743.5739 757.9851 796.8992 825.1211 848.2691 893.6030 912.1239 914.9593 928.3085 933.3026 939.3637 964.6673 967.9496 972.1146 983.7460 1001.4070 1019.3838 1029.4349 1033.7445 1045.6319 1051.2615 1072.3912 1076.1587 1084.3700 1098.0687 1112.9802 1162.9450 1170.0938 1177.2877 1181.8557 1215.9790 1219.7283 1227.9683 1228.8614 1241.8847 1250.9720 1254.1630 1256.9519 1278.6231 1301.0834 1304.0984 1310.5455 1328.9558 1351.9011 1356.4892 1360.3101 1383.3705 1385.2090 1394.1563 1396.4767 1399.8363 1411.5495 1447.9980 1456.9748 1460.4915 1467.9590 1475.5177 1480.1622 1607.3941 1620.9455 1679.1829 2935.9493 2956.1354 2974.8892 2986.7632 2994.2547 2997.9252 3003.1325 3018.0155 3080.6354 3086.1913 3099.3040 3116.3362 3144.5147 3159.7059 3175.0097 3321.1850 3510.4878 3543.6411 3559.1800 3561.0800 5.6809 7.3994 5.7525 5.6397 4.7045 6.9727 6.8446 6.0366 7.4561 6.2292 5.3288 4.4606 4.0266 1.0930 3.0228 3.2906 2.9832 4.9130 1.7710 3.4024 5.1070 2.2976 3.4271 1.3913 4.6031 4.7428 4.3641 4.1062 1.3063 5.1175 1.2359 3.6946 5.1575 4.1463 5.3397 5.4639 3.6601 4.0046 3.6816 4.2830 4.9141 2.1451 2.6543 5.5389 3.0074 1.1316 4.5407 3.8808 5.3377 3.0609 1.9589 3.7303 4.9414 5.0779 1.4187 4.7077 1.8440 3.7339 2.2336 4.6082 1.7171 2.4677 3.8834 2.4642 2.9876 3.6721 3.9447 2.3943 3.0865 2.4506 2.1717 2.7437 3.7570 2.0855 1.3697 1.4883 1.5546 1.3667 2.2632 1.1917 1.6260 1.3817 1.2428 2.2610 3.3115 1.2882 1.1872 1.7557 1.1934 1.3457 1.2083 1.4161 1.3917 1.5362 1.3398 1.6401 6.3040 1.7210 1.2508 1.4540 3.3409 1.0622 1.0484 3.0161 1.0673 1.0558 7.7939 8.8323 9.2165 1.0842 1.0822 1.0841 1.0369 1.0381 1.0842 1.0843 1.0859 1.0989 1.0977 1.0998 1.1004 1.0869 1.0928 1.0991 1.0690 1.0639 1.0661 1.0656 1.0657 0.0008 0.0038 0.0054 0.0059 0.0099 0.0205 0.0302 0.0343 0.0501 0.0671 0.0770 0.0861 0.0981 0.0298 0.0912 0.1090 0.1041 0.1862 0.0709 0.1427 0.2490 0.1249 0.1968 0.0828 0.2888 0.3680 0.3530 0.3503 0.1233 0.5025 0.1324 0.4383 0.6563 0.5710 0.8315 0.8933 0.6036 0.6889 0.6389 0.7921 1.0090 0.4724 0.5956 1.2940 0.7287 0.2831 1.3670 1.2123 1.7388 1.0362 0.7330 1.4963 2.0949 2.3891 0.6954 2.3220 0.9363 1.9163 1.1613 2.5266 0.9479 1.3740 2.2143 1.4560 1.8291 2.2928 2.4837 1.5424 2.0097 1.6604 1.4818 1.9009 2.6690 1.5221 1.0914 1.2005 1.2695 1.1247 1.9716 1.0446 1.4446 1.2294 1.1293 2.0847 3.0689 1.1991 1.1436 1.7511 1.1958 1.3618 1.2573 1.5249 1.5088 1.6748 1.5106 1.8542 7.2192 1.9774 1.4441 1.7069 4.1271 1.3285 1.3176 3.8294 1.3690 1.3629 11.8645 13.6730 15.3114 5.5064 5.5717 5.6528 5.4500 5.4834 5.7411 5.7614 5.8274 6.1445 6.1601 6.2241 6.2965 6.3319 6.4283 6.5277 6.9473 7.7246 7.8875 7.9530 7.9626 0.2279 0.7413 0.6387 1.7349 1.6793 1.3729 0.0932 8.7597 0.9150 1.9064 5.3840 2.1402 11.1503 2.0859 1.5000 1.3871 0.4219 6.4082 3.1759 22.7139 4.3393 30.1856 55.2183 66.1769 2.2145 8.5307 6.6370 9.6755 117.3501 14.1267 140.3147 20.3344 1.3055 27.4576 7.0521 40.8603 1.9318 10.0589 5.5353 14.0210 35.4933 46.1779 84.6165 4.4517 15.5326 199.6144 66.1777 11.5907 14.3350 36.3696 57.9644 4.2372 65.4771 13.2484 7.7144 90.9755 14.6569 31.4162 84.3464 11.2694 105.5782 244.7431 249.2429 19.8012 13.3018 95.1546 36.1676 27.8547 14.1390 196.9695 12.7087 31.2109 0.4950 100.2917 26.5513 28.1781 97.2219 2.9438 19.0488 23.3808 34.4732 18.2191 35.5437 58.4441 17.5912 2.1393 17.0411 17.9759 13.7687 23.5004 44.6284 13.4574 21.6067 13.3165 34.8254 9.1823 15.5632 48.4136 19.6628 6.6029 74.6526 3.5808 2.2602 68.4113 8.9857 30.0912 28.8089 16.4419 207.5378 18.7153 28.2203 33.6576 13.9420 21.3169 15.8781 6.3754 61.9523 16.1522 25.9565 18.0888 9.9011 2.7915 8.8589 10.4974 519.8077 27.6020 5.5370 15.3070 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