Gaussian 09 GINC-KIMIK2028 CBGUSER 000227200 EM64L-G09RevD.01 8-Jan-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 288.1675999999998 0 1 AuxInfo=1/0/N:21,22,18,19,20,15,10,11,8,9,12,13,7,16,17,14,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)/CRV:14.3,15.3,16.3,17.1,18.1,19.1/rA:50OOOO1O1O1CCCCCCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s2s10;s3s11;s1s4;s14;s2s5;s3s6;s15;s16;s17;s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21674.inp" -scrdir="/scratch/" chk=000227200.chk nprocshared=4 mem=7500MB #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 000227200 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 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 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 14 12 16 13 17 14 16 17 8 9 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 15 18 36 37 19 20 38 39 40 21 41 42 22 43 44 45 46 47 48 49 50 1.4257 1.3685 1.4203 1.3709 1.4213 1.3705 1.2234 1.2234 1.2232 1.5363 1.5331 1.0988 1.5348 1.0974 1.0978 1.5311 1.0947 1.0972 1.5253 1.0968 1.0953 1.5235 1.0967 1.0972 1.0965 1.0965 1.0966 1.0965 1.5106 1.5187 1.0951 1.0952 1.5106 1.5107 1.0944 1.095 1.0951 1.5187 1.095 1.0952 1.5188 1.0951 1.0952 1.095 1.0951 1.0944 1.0951 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 A90 7 12 13 1 1 1 8 8 9 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 2 2 2 10 10 32 3 3 3 11 11 34 1 1 4 14 14 14 18 18 36 2 2 5 3 3 6 15 15 15 38 38 39 16 16 16 21 21 41 17 17 17 22 22 43 19 19 19 45 45 46 20 20 20 48 48 49 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 16 17 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 4 15 15 18 36 37 36 37 37 5 19 19 6 20 20 38 39 40 39 40 40 21 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.7089 115.9053 115.8733 109.8351 109.0006 109.9293 113.097 108.3626 106.5428 114.2567 109.1552 109.0056 109.0978 109.6427 105.2987 111.9259 110.5678 109.3627 108.686 108.575 107.6062 112.0474 110.1108 110.8831 109.4563 108.0554 106.0897 111.5484 110.8753 110.1991 108.8489 109.2784 105.9186 109.9481 109.2723 109.3294 109.7043 109.6933 108.8733 109.8362 109.1975 109.3067 109.8011 109.7821 108.8971 125.7036 109.0898 125.2065 112.113 108.416 108.4341 109.3782 109.3025 109.1485 125.5006 109.29 125.2094 125.5376 109.2492 125.2132 110.3876 111.0402 111.0417 108.223 108.2303 107.8059 112.1134 108.4241 108.4314 109.3803 109.3059 109.1365 112.1117 108.4256 108.4381 109.3734 109.3047 109.1383 111.0425 111.042 110.3848 107.7972 108.2388 108.2236 111.0384 111.0435 110.3902 107.8002 108.2292 108.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 16 16 16 12 12 17 17 17 13 13 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 1 4 4 4 14 14 14 36 36 36 37 37 37 2 2 2 5 5 5 3 3 3 6 6 6 16 16 16 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 7 7 14 14 12 12 12 16 16 13 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 8 9 23 4 15 10 32 33 5 19 11 34 35 6 20 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 18 36 37 18 36 37 38 39 40 38 39 40 38 39 40 21 41 42 21 41 42 22 43 44 22 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 87.5583 -148.0207 -31.5865 0.0033 179.9703 -179.9978 -59.5413 59.5235 -0.0047 179.9668 -179.9981 59.5422 -59.4935 -0.0033 179.9704 -176.9521 -54.5118 60.0116 61.0351 -176.5246 -62.0012 -56.8507 65.5896 -179.887 56.9139 178.2404 -63.4458 179.393 -59.2805 59.0333 -61.6636 59.6629 177.9767 179.4256 57.3532 -59.7496 56.954 -65.1185 177.7788 -57.884 -179.9564 62.9408 178.7585 -59.7515 57.1903 56.3524 177.8424 -65.2158 -60.4239 61.0662 178.0079 179.1684 58.9733 -60.5729 -58.3861 -178.5813 61.8726 56.7209 -63.4743 176.9795 -179.1817 -59.0881 60.6019 58.1601 178.2537 -62.0563 -57.0813 63.0122 -177.2978 179.2267 -59.9249 58.4608 -0.8061 120.0423 -121.572 -179.9139 60.0591 -59.8767 59.7954 -60.2317 179.8326 -59.6515 -179.6786 60.3857 179.2221 -59.9211 58.4534 -0.8063 120.0505 -121.575 179.2247 -59.9272 58.4541 -0.8015 120.0466 -121.5721 -59.8685 60.058 -179.915 179.8288 -60.2448 59.7822 60.3931 -179.6805 -59.6535 -59.8774 60.0511 -179.9128 179.8237 -60.2477 59.7883 60.3907 -179.6807 -59.6447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 12996 LenP2D= 38836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.69D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00116 0.00291 0.00328 0.00365 0.00401 0.00456 0.00501 0.00518 0.00523 0.00623 0.00632 0.01047 0.01204 0.01423 0.02070 0.02089 0.02165 0.03418 0.03539 0.03612 0.03711 0.03722 0.03784 0.03852 0.04029 0.04292 0.04578 0.04615 0.04800 0.04827 0.04885 0.04910 0.05001 0.05168 0.05315 0.05323 0.05408 0.05444 0.05509 0.05554 0.05648 0.05649 0.05658 0.05672 0.05674 0.05684 0.07935 0.08100 0.08137 0.08316 0.08341 0.09358 0.09604 0.09608 0.11104 0.11335 0.11951 0.12064 0.12203 0.12251 0.13146 0.13213 0.13219 0.13558 0.13590 0.15702 0.15986 0.15991 0.16000 0.16000 0.16001 0.16008 0.16012 0.16106 0.16295 0.19290 0.20677 0.21721 0.21857 0.21883 0.21899 0.21912 0.22034 0.22198 0.22909 0.23412 0.24087 0.24915 0.25000 0.25012 0.25074 0.25214 0.25322 0.25844 0.28507 0.29266 0.29566 0.29812 0.30038 0.30245 0.30481 0.30497 0.30611 0.30820 0.31284 0.31350 0.33712 0.33842 0.33934 0.33987 0.34009 0.34036 0.34058 0.34065 0.34075 0.34088 0.34108 0.34144 0.34162 0.34225 0.34228 0.34230 0.34232 0.34234 0.34237 0.34239 0.34243 0.34250 0.34259 0.34314 0.34318 0.34408 0.34545 0.35253 0.37349 0.40987 0.42351 0.48154 0.50846 0.51069 0.85789 0.93694 0.93947 RFO step: Lambda=-1.25847259D-08. 1 2 3 0.00294771 0.00000812 0.00000000 0.00000599 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A84 A85 A86 A87 A88 A89 A90 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 2.84647 2.64774 2.81979 2.64884 2.82070 2.64752 2.36684 2.36520 2.36593 2.91347 2.90117 2.09429 2.92435 2.09134 2.09368 2.92054 2.09323 2.09422 2.89003 2.09231 2.08934 2.88855 2.08694 2.09228 2.09038 2.08960 2.09079 2.09050 2.87422 2.90778 2.09130 2.09283 2.87435 2.87474 2.08668 2.08520 2.08483 2.90804 2.09321 2.09045 2.90773 2.09248 2.09125 2.08534 2.08477 2.08674 2.08517 2.08487 2.08681 2.04325 2.02541 2.02527 1.88724 1.84170 1.87168 2.00373 1.91182 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0.00021 -0.00019 -0.00010 -0.00006 -0.00010 -0.00006 0.00009 0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00008 0.00009 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00004 -0.00007 0.00000 -0.00009 0.00005 0.00008 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00006 -0.00004 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00006 0.00012 -0.00007 0.00005 -0.00011 -0.00005 0.00004 -0.00002 0.00007 -0.00005 0.00002 -0.00006 0.00002 0.00012 -0.00013 -0.00001 0.00026 -0.00024 0.00027 -0.00029 0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00005 -0.00003 0.00003 0.00003 -0.00010 -0.00006 0.00010 0.00001 -0.00001 -0.00016 0.00014 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-0.00261 -0.00183 -0.00183 -0.00178 -0.00150 -0.00150 -0.00145 -0.00152 -0.00152 -0.00147 -0.00117 -0.00119 -0.00115 -0.00098 -0.00100 -0.00097 -0.00097 -0.00099 -0.00095 2.84668 2.64755 2.81970 2.64877 2.82060 2.64746 2.36694 2.36525 2.36597 2.91346 2.90114 2.09428 2.92436 2.09133 2.09367 2.92054 2.09324 2.09421 2.89004 2.09231 2.08932 2.88856 2.08692 2.09227 2.09038 2.08961 2.09081 2.09050 2.87422 2.90779 2.09122 2.09291 2.87433 2.87472 2.08666 2.08522 2.08480 2.90805 2.09325 2.09041 2.90773 2.09252 2.09123 2.08535 2.08475 2.08672 2.08517 2.08486 2.08680 2.04326 2.02548 2.02531 1.88717 1.84170 1.87159 2.00378 1.91190 1.94119 1.97127 1.88422 1.90311 1.90357 1.92447 1.87433 1.97292 1.88684 1.89726 1.91286 1.92269 1.86801 1.93624 1.91998 1.93621 1.90174 1.89668 1.87147 1.94286 1.91235 1.92010 1.90973 1.90535 1.87205 1.86348 1.89736 1.89660 1.96006 1.95823 1.88645 1.86495 1.89430 1.89501 1.96343 1.95929 1.88493 2.15084 1.92329 2.20905 1.97050 1.88457 1.87775 1.94470 1.93866 1.84158 2.14311 1.92546 2.21460 2.14358 1.92592 2.21368 1.92493 1.93919 1.93766 1.89288 1.89446 1.87306 1.96871 1.87753 1.88528 1.93695 1.94681 1.84264 1.96871 1.87964 1.88326 1.94001 1.94445 1.84182 1.93882 1.93728 1.92530 1.87325 1.89259 1.89494 1.93859 1.93771 1.92526 1.87302 1.89320 1.89439 1.46594 -2.66513 -0.59425 0.01533 -3.12575 -3.11626 -0.99798 1.05125 -0.00472 3.13022 3.13590 1.01445 -1.03039 -0.00437 3.13470 -3.04307 -0.93697 1.09415 1.18961 -2.98747 -0.95635 -1.00885 1.09726 3.12838 1.09900 -3.06352 -1.04156 -3.10805 -0.98739 1.03457 -0.92484 1.19582 -3.06541 3.02870 0.92323 -1.14454 0.93367 -1.17181 3.04360 -1.12044 3.05727 0.98950 3.12911 -1.03934 1.01467 1.02319 3.13792 -1.09126 -1.02774 1.08699 3.14100 3.12035 1.04234 -1.08680 -1.04659 -3.12460 1.02944 0.98723 -1.09078 3.06327 3.13494 -1.07111 1.05932 1.01868 3.09581 -1.05694 -1.02520 1.05193 -3.10082 -3.07410 -0.91622 1.06376 0.06801 2.22590 -2.07730 -3.11988 1.06374 -1.01933 1.03899 -1.06057 3.13954 -1.00885 -3.10841 1.09170 3.03980 -1.10153 0.87992 -0.10878 2.03307 -2.26866 3.09606 -1.03993 0.94063 -0.04819 2.09902 -2.20362 -1.06766 1.01517 3.11632 3.10727 -1.09309 1.00806 1.05784 3.14067 -1.04136 -1.05588 1.02678 3.12750 3.11411 -1.08641 1.01430 1.06525 -3.13527 -1.03455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.020047 0.002948 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.259794e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 14 12 16 13 17 14 16 17 8 9 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 15 18 36 37 19 20 38 39 40 21 41 42 22 43 44 45 46 47 48 49 50 1.5063 1.4011 1.4922 1.4017 1.4927 1.401 1.2525 1.2516 1.252 1.5417 1.5352 1.1083 1.5475 1.1067 1.1079 1.5455 1.1077 1.1082 1.5293 1.1072 1.1056 1.5286 1.1044 1.1072 1.1062 1.1058 1.1064 1.1062 1.521 1.5387 1.1067 1.1075 1.521 1.5212 1.1042 1.1034 1.1032 1.5389 1.1077 1.1062 1.5387 1.1073 1.1066 1.1035 1.1032 1.1043 1.1034 1.1033 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 12 13 1 1 1 8 8 9 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 2 2 2 10 10 32 3 3 3 11 11 34 1 1 4 14 14 14 18 18 36 2 2 5 3 3 6 15 15 15 38 38 39 16 16 16 21 21 41 17 17 17 22 22 43 19 19 19 45 45 46 20 20 20 48 48 49 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 16 17 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 4 15 15 18 36 37 36 37 37 5 19 19 6 20 20 38 39 40 39 40 40 21 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.0695 116.0477 116.0395 108.1307 105.5219 107.2395 114.8053 109.5394 111.2208 112.9426 107.9582 109.0423 109.0673 110.2657 107.3887 113.0382 108.1108 108.7014 109.6014 110.1614 107.0296 110.9411 110.0058 110.9357 108.9599 108.6727 107.2265 111.3193 109.5695 110.0143 109.4185 109.1681 107.2599 106.766 108.7039 108.6716 112.3002 112.2044 108.0888 106.8516 108.5365 108.5722 112.4994 112.2575 108.0017 123.2334 110.1896 126.5771 112.9017 107.9635 107.6008 111.4073 111.0935 105.5144 122.7918 110.3168 126.8901 122.8192 110.3442 126.8364 110.2887 111.1057 111.0254 108.4571 108.5389 107.3177 112.799 107.5832 108.0105 110.9888 111.5342 105.5749 112.7983 107.7007 107.8981 111.16 111.4025 105.5295 111.0853 111.0023 110.31 107.3276 108.4407 108.5686 111.0724 111.0254 110.3089 107.3156 108.474 108.5377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 14 7 7 16 16 16 12 12 17 17 17 13 13 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 1 4 4 4 14 14 14 36 36 36 37 37 37 2 2 2 5 5 5 3 3 3 6 6 6 16 16 16 41 41 41 42 42 42 17 17 17 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 7 7 14 14 12 12 12 16 16 13 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 8 9 23 4 15 10 32 33 5 19 11 34 35 6 20 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 18 36 37 18 36 37 38 39 40 38 39 40 38 39 40 21 41 42 21 41 42 22 43 44 22 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 84.0255 -152.6686 -34.0147 0.8417 -179.1484 -178.7231 -57.364 60.0503 -0.2353 179.3907 179.596 58.0431 -59.12 -0.2354 179.6283 -174.3208 -53.6502 62.7228 68.1924 -171.137 -54.764 -57.7621 62.9085 179.2815 62.9949 -175.4958 -59.6457 -178.0481 -56.5388 59.3113 -52.9687 68.5405 -175.6094 173.5512 52.9171 -65.5554 53.5148 -67.1193 174.4082 -64.1752 175.1907 56.7182 179.3142 -59.5209 58.1649 58.6493 179.8141 -62.5001 -58.8621 62.3028 179.9886 178.7819 59.7334 -62.2639 -59.9667 -179.0152 58.9875 56.5615 -62.487 175.5157 179.6115 -61.376 60.6941 58.3584 177.371 -60.559 -58.7457 60.2669 -177.6631 -176.4561 -52.8487 60.595 3.5542 127.1616 -119.3947 -178.8517 60.8501 -58.5033 59.4645 -60.8336 179.8129 -57.8684 -178.1666 62.48 174.3869 -62.8757 50.6525 -6.0062 116.7312 -129.7406 177.5197 -59.4439 54.0346 -2.6235 120.4129 -126.1086 -61.0677 58.2694 178.654 178.1191 -62.5438 57.8408 60.6969 180.034 -59.5814 -60.4304 58.8983 179.2585 178.4817 -62.1896 58.1706 61.0903 -179.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:21,22,18,19,20,15,10,11,8,9,12,13,7,16,17,14,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)/CRV:14.3,15.3,16.3,17.1,18.1,19.1/rA:50OOOO1O1O1CCCCCCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s2s10;s3s11;s1s4;s14;s2s5;s3s6;s15;s16;s17;s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.176901 0.000000 5.140467 8.793183 0.000000 2.307356 6.506709 6.571662 0.000000 7.536438 2.307340 10.787644 7.783236 0.000000 6.969132 9.546380 2.307255 8.622432 11.526536 0.000000 1.425664 4.991820 4.949419 2.716602 6.617535 6.586656 0.000000 2.424646 3.780444 6.291100 3.309227 5.156032 7.672181 1.536253 0.000000 2.409602 5.358283 3.770726 4.103159 7.170565 5.143374 1.533111 2.560932 0.000000 3.811830 2.412856 6.735612 4.388726 4.220654 7.847210 2.579380 1.534846 3.114264 0.000000 2.888567 6.774853 2.410535 4.422674 8.666678 4.218568 2.539229 3.919018 1.531090 4.528637 0.000000 4.961021 1.420318 8.184041 5.386438 2.716476 9.152877 3.926803 2.537650 4.518148 1.525253 5.990443 0.000000 4.306554 7.470553 1.421324 5.945427 9.425497 2.716574 3.892603 5.086465 2.525599 5.457562 1.523473 6.861032 0.000000 1.368526 6.762240 6.003925 1.223439 8.003850 8.022190 2.366033 3.148269 3.605099 4.492399 3.871628 5.534531 5.366206 0.000000 2.346716 8.095047 6.556041 2.431006 9.146334 8.604573 3.675716 4.405944 4.688088 5.856376 4.723613 6.793987 6.105225 1.510621 0.000000 7.323597 1.370899 10.118061 7.583684 1.223365 10.787712 6.231949 4.899766 6.646642 3.682651 8.096773 2.366008 8.773620 7.854356 9.119350 0.000000 6.435106 9.670833 1.370521 7.935679 11.683872 1.223221 6.192915 7.447146 4.888039 7.771013 3.679926 9.171137 2.366135 7.353024 7.863114 10.967999 0.000000 3.700210 8.983721 7.742411 2.817321 9.919494 9.893408 4.876169 5.497356 6.023029 6.864514 5.998305 7.707581 7.413196 2.513114 1.518725 9.945375 9.064703 0.000000 8.528244 2.351529 10.795544 8.741334 2.430998 11.277603 7.323956 6.129156 7.577616 4.747374 8.951161 3.675724 9.481619 9.080510 10.414514 1.510647 11.540705 11.237637 0.000000 7.364958 11.017877 2.350654 8.665236 13.059123 2.430932 7.278806 8.640972 6.118372 9.045036 4.744129 10.490691 3.675795 8.109949 8.467187 12.339326 1.510666 9.526556 12.911991 0.000000 9.824547 3.704353 12.270925 9.988524 2.817382 12.701084 8.689605 7.402754 8.996472 6.114080 10.405103 4.876180 10.938158 10.334908 11.613569 2.513150 13.002245 12.384457 1.518735 14.391467 0.000000 8.787295 12.098023 3.703639 10.158579 14.147179 2.817385 8.647442 9.945383 7.391136 10.256294 6.111076 11.660660 4.876316 9.590442 9.937231 13.390626 2.513167 11.018602 13.871412 1.518766 15.331159 0.000000 2.075504 5.102237 5.044464 2.366563 6.878019 6.812048 1.098771 2.151954 2.125325 2.786511 2.748056 4.198642 4.142766 2.479512 3.935783 6.385847 6.321982 4.896982 7.365167 7.302134 8.769838 8.702794 0.000000 2.631326 4.064752 7.105304 2.826702 5.124325 8.639169 2.161214 1.097436 3.495825 2.159241 4.696481 2.749265 5.992119 2.879702 4.094340 5.033399 8.326551 4.959561 6.345350 9.438946 7.520292 10.797779 2.509468 0.000000 2.671507 4.070488 6.498881 4.030780 5.139995 7.710666 2.159566 1.097810 2.813846 2.166508 4.220833 2.765156 5.238052 3.591023 4.581623 5.042377 7.580762 5.794610 6.348161 8.830805 7.530066 10.080968 3.057268 1.745084 0.000000 3.361910 4.770694 4.033232 4.731923 6.770494 5.092113 2.174375 2.814199 1.094666 2.779874 2.148596 4.190328 2.723059 4.451241 5.663429 6.093926 4.998729 6.927874 6.861192 6.308232 8.320767 7.482298 2.458583 3.822541 3.180042 0.000000 2.686201 5.550825 4.062025 4.737033 7.156238 5.138651 2.160979 2.794796 1.097246 3.456877 2.149067 4.644559 2.754848 4.033789 4.896841 6.740807 5.037329 6.341565 7.736241 6.342123 9.085645 7.526674 3.040292 3.773143 2.601002 1.768856 0.000000 4.108380 2.654409 6.805385 4.193191 4.633126 8.035204 2.816651 2.171743 3.451758 1.096833 4.652488 2.154974 5.639571 4.562901 6.030227 3.953230 7.872557 6.886830 4.823475 9.061608 6.238753 10.299887 2.575790 2.528848 3.076138 3.015436 4.070388 0.000000 4.162236 2.619234 6.209864 5.108021 4.605794 7.060936 2.846074 2.180378 2.795739 1.095331 4.212572 2.135824 4.869064 5.068527 6.396773 3.919631 7.117023 7.534972 4.784801 8.466251 6.206918 9.583671 3.145374 3.076031 2.533288 2.180977 3.043786 1.751773 0.000000 2.568385 7.476442 2.640199 4.235325 9.215759 4.619684 2.797539 4.228319 2.177987 5.136544 1.096689 6.539985 2.145521 3.466587 4.004932 8.761111 3.938237 5.309290 9.727635 4.807027 11.146683 6.227783 3.131790 4.863695 4.413048 3.068161 2.501962 5.329068 4.960314 0.000000 3.215006 6.911302 2.638683 4.162851 8.907444 4.625108 2.767358 4.209966 2.169817 4.691956 1.097178 6.210212 2.151396 3.879210 4.848964 8.267377 3.939424 5.929632 9.048640 4.804155 10.532613 6.221568 2.522437 4.860330 4.751762 2.520088 3.063959 4.555948 4.482675 1.751161 0.000000 5.094075 2.061010 8.341541 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13.395377 2.183378 15.157922 1.104254 16.118712 9.547650 8.546605 8.618715 9.109544 10.164499 7.004645 6.973482 12.015455 11.138382 6.133336 6.124203 11.140928 12.019384 13.281580 12.544579 14.370909 13.640900 12.894044 2.525707 2.544156 15.669551 15.001079 1.791100 1.792292 0.000000 9.282884 12.211553 4.098052 10.706190 14.370347 2.892542 8.980766 10.252503 7.683621 10.455194 6.446389 11.897163 5.177385 10.187707 10.671903 13.538999 2.824338 11.757856 13.911747 2.192275 15.424929 1.103422 9.004720 11.120498 10.403860 7.672084 7.906159 10.394021 9.794411 6.731068 6.461615 12.154062 12.640913 5.083297 5.425232 9.858592 11.168731 12.221432 11.442269 12.590410 13.357457 13.653005 3.115300 2.562852 16.021772 15.761416 15.749896 0.000000 9.076279 12.614322 4.114042 10.715673 14.645690 2.842937 9.014136 10.286518 7.700555 10.706482 6.473035 12.126003 5.183112 10.014451 10.278535 13.932797 2.811725 11.409024 14.457527 2.191564 15.961092 1.103268 9.208312 11.137034 10.285785 7.883059 7.711631 10.793168 10.075290 6.529311 6.737571 12.255263 12.857901 5.379531 5.116783 9.374158 10.667941 11.736818 11.200279 12.308534 13.912538 14.306655 2.565787 3.116426 16.552589 16.200207 16.378139 1.777472 0.000000 9.598942 13.297166 4.577152 10.928189 15.421458 3.988553 9.553617 10.940933 8.386872 11.347879 6.992013 12.832202 5.915067 10.354200 10.619356 14.659288 3.500171 11.575652 15.150356 2.183253 16.679192 1.104294 9.553405 11.708448 11.099923 8.584596 8.598938 11.271310 10.809196 7.008539 6.997089 13.095797 13.483479 6.118519 6.134018 9.699562 11.167340 11.912370 11.202379 12.500792 14.674795 14.878637 2.530041 2.539977 17.207024 17.020232 17.072277 1.791433 1.792023 0.000000 0.2404589 0.0806753 0.0619614 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= 250 251 252 252 252 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 12862 LenP2D= 38330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.69D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 248 248 249 250 251 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1075.88442172237 -1075.80677145851 0.077650263860 -1076.26571613211 -0.458944673604 -1076.15541121368 0.110304918427 -1076.43452421343 -0.279112999745 -1076.50243462818 -0.067910414754 -1076.50281942422 -0.000384796032 -1076.50301514681 -0.000195722591 -1076.50303132132 -0.000016174509 -1076.50314762261 -0.000116301293 -1076.50314707764 0.000000544965 -1076.50314798689 -0.000000909250 -1076.50314797292 0.000000013971 -1076.50314802723 -0.000000054313 -1076.50314802780 -0.000000000567 -1076.50314802779 0.000000000013 -1076.50314802782 -0.000000000026 -1076.50314803 17 1.072801507590e+03 -6.007474071063e+03 2.112347448083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 983040000 MDV= 252156860 LenX= 252156860 LenY= 252080243 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.75807452e-01 -1.73908761e-01 -1.07059071e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 0.010970628 -0.001616805 0.016388222 0.005339114 0.018692837 -0.015520753 0.013604301 -0.016298856 -0.011299543 -0.021337466 0.002552027 -0.036071804 -0.014484027 -0.029420364 0.026562239 -0.018329836 0.032790929 0.020458874 -0.017679882 0.041373079 -0.014024724 -0.003839643 -0.001004783 0.003415401 0.008589173 -0.006694912 0.006276728 0.000640902 0.004488443 -0.002425537 0.007535653 -0.001838786 -0.002438271 0.021359574 -0.027259196 0.010368765 -0.032962271 -0.001812952 0.007534983 0.020961040 -0.024513919 0.027452671 -0.001354808 -0.004305357 -0.003466675 -0.003623766 0.033105721 -0.022908060 0.031294310 -0.019578319 -0.017901124 -0.000450283 -0.005705128 -0.003459543 -0.004745262 -0.000178905 0.001152427 0.002731763 0.004285999 0.000779068 -0.006381800 0.000745949 0.001805077 0.004008194 0.005143580 0.001304148 -0.000863434 -0.005326916 -0.007182554 -0.001920642 -0.006034188 -0.004017840 0.001521461 0.001866390 0.007822726 -0.005800816 0.003533156 -0.003162863 -0.002401749 0.001905323 0.007746735 -0.000616908 -0.001402647 -0.007269691 0.003428403 0.005946753 0.002555635 0.000705596 -0.004789344 0.003713316 -0.000191356 0.000066095 -0.007604687 -0.002043106 -0.002387572 0.007592892 -0.004505337 -0.006680938 0.001485337 -0.003131288 0.007818426 -0.000071316 -0.001363767 0.004222307 0.006898694 0.005572780 0.004091390 0.005682575 0.001192195 0.003311780 0.008150496 0.003060209 -0.004970022 0.003246059 0.001241627 -0.000495398 -0.005407553 -0.004943331 -0.001934518 -0.001711483 0.007158025 0.004755426 -0.002431763 0.005949131 0.001801870 -0.006310517 0.000004641 -0.008796574 -0.001080117 -0.001341100 -0.006901305 -0.005432116 -0.003725910 -0.004136312 -0.000514248 -0.001857278 0.000035934 0.005262596 -0.002493424 0.005389743 -0.003112761 -0.001251877 0.005225909 -0.001441379 0.000608394 0.002354207 0.005044829 0.006163252 -0.001419256 -0.002433568 0.041373079 0.011208684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.52459043579 -1076.52463967112 -0.000049235330 -1076.52472454045 -0.000084869324 -1076.52472353387 0.000001006578 -1076.52472485387 -0.000001320003 -1076.52472484735 0.000000006525 -1076.52472485898 -0.000000011637 -1076.52472485914 -0.000000000153 -1076.52472485918 -0.000000000041 -1076.52472485920 -0.000000000020 -1076.52472486 10 1.071340742053e+03 -5.952493364982e+03 2.086053504653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 983040000 MDV= 252156860 LenX= 252156860 LenY= 252080243 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= 38226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804861 -18.803564 -18.803007 -18.763217 -18.760063 -18.759817 -10.029991 -10.026355 -10.026068 -9.968008 -9.957257 -9.956194 -9.918505 -9.915969 -9.915962 -9.912676 -9.910964 -9.910369 -9.905607 -9.891240 -9.889187 -9.888991 -1.006838 -1.005059 -1.004659 -0.931249 -0.928390 -0.927868 -0.758320 -0.733421 -0.721258 -0.712145 -0.708974 -0.681989 -0.640872 -0.615565 -0.592541 -0.584851 -0.559171 -0.544269 -0.534095 -0.506910 -0.501440 -0.496608 -0.453887 -0.448801 -0.446178 -0.445508 -0.443418 -0.431295 -0.422101 -0.418396 -0.412074 -0.410352 -0.399007 -0.393762 -0.390174 -0.379754 -0.369938 -0.367325 -0.358831 -0.349399 -0.344989 -0.341647 -0.340626 -0.337069 -0.333594 -0.328151 -0.326571 -0.325552 -0.319810 -0.312781 -0.310665 -0.305873 -0.304263 -0.302734 -0.299666 -0.299449 -0.295214 -0.292038 -0.257816 -0.256042 -0.255002 -0.230066 -0.226333 -0.226027 -0.047855 -0.044190 -0.043974 0.044740 0.046955 0.049429 0.072092 0.075490 0.082211 0.088986 0.091190 0.097608 0.102956 0.108230 0.112991 0.114445 0.119960 0.128142 0.137950 0.142115 0.146630 0.151675 0.157610 0.157974 0.161736 0.164233 0.165194 0.165499 0.167158 0.169776 0.172319 0.175364 0.178054 0.187724 0.188467 0.189498 0.190718 0.191603 0.191939 0.192796 0.197277 0.199451 0.200440 0.204123 0.206098 0.219473 0.222038 0.229799 0.239349 0.249776 0.253201 0.254790 0.264353 0.266937 0.269090 0.274142 0.275060 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13241 0.85926 0.94757 0.92089 1.22493 0.98344 1.20350 0.44562 0.16780 0.40441 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0.84070 0.80917 0.13194 0.03589 0.08920 1.17424 0.81422 0.72540 0.64470 0.91728 0.85949 0.90922 0.19266 0.08436 0.17273 1.17469 0.81399 0.81117 0.23851 0.78792 0.86131 0.77173 0.04801 0.08010 0.13037 1.17469 0.81399 0.81106 0.23864 0.86638 0.78236 0.77243 0.04384 0.08622 0.12934 1.17423 0.81442 0.72499 0.68185 0.93312 0.86499 0.91127 0.22474 0.14960 0.18034 1.17424 0.81422 0.72573 0.64208 0.88854 0.87720 0.91984 0.08903 0.16107 0.19318 1.17424 0.81422 0.72572 0.64175 0.85174 0.91501 0.91876 0.09963 0.15188 0.19171 1.17423 0.81442 0.72500 0.68184 0.84800 0.92802 0.93317 0.11634 0.21454 0.22460 1.17424 0.81442 0.72502 0.68160 0.88764 0.89025 0.93123 0.17746 0.15669 0.22145 0.51137 0.25388 0.51154 0.25430 0.51162 0.27689 0.51257 0.27670 0.51094 0.27674 0.51132 0.26859 0.51348 0.26659 0.51065 0.25256 0.51175 0.27758 0.51270 0.25900 0.51256 0.25542 0.51283 0.26376 0.51289 0.26001 0.50689 0.25204 0.50647 0.25191 0.51060 0.27372 0.50920 0.26275 0.50888 0.26026 0.50642 0.25282 0.50698 0.25105 0.50655 0.25236 0.50681 0.25160 0.50928 0.26332 0.50880 0.25929 0.51069 0.27435 0.50921 0.26268 0.50896 0.26053 0.51070 0.27458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H -0.289821 -0.266839 -0.264841 -0.247344 -0.244677 -0.246249 0.025306 -0.429666 -0.444195 -0.403569 -0.383958 -0.287870 -0.286188 0.278428 -0.494301 0.282188 0.281033 -0.659555 -0.485131 -0.484666 -0.660177 -0.659997 0.234755 0.234159 0.211499 0.210725 0.212314 0.220088 0.219937 0.236792 0.210665 0.228304 0.232020 0.223418 0.227106 0.241063 0.241622 0.215683 0.228049 0.230854 0.240758 0.241968 0.241090 0.241588 0.227405 0.231918 0.214961 0.228113 0.230512 0.214726 0.00000 6.82589201e-01 -9.01383472e-02 -1.28440913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7350 -0.2291 -0.3265 1.7802 -140.5203 -135.1280 -135.8677 -20.1031 0.6055 -12.3310 -3.3483 2.0440 1.3043 -20.1031 0.6055 -12.3310 186.3194 -58.9510 2.2860 -57.1834 28.6384 -104.5225 0.1092 8.6533 9.9294 -18.7056 -15884.6818 -5267.0268 -406.3019 -473.7695 214.4716 -407.2455 -160.5688 -29.0350 18.7409 -3513.1348 -2749.0805 -1009.3580 -186.7326 -103.7633 -25.1421 0 -1076.5247249 2.848E-9 1.008E-5 -2.4893671,1.519656,0.969711,-14.9461292,0.4502018,-9.1678277 C01 [X(C16H28O6)] 0.6825892 -0.0901383 -0.1284409 @ 0.000004266 -0.000001906 -0.000014293 0.000007969 -0.000039112 -0.000011940 -0.000028431 0.000008382 0.000001966 -0.000014933 -0.000004809 -0.000015356 -0.000009100 -0.000014045 -0.000004431 -0.000001895 0.000007716 0.000007691 0.000007477 -0.000003809 -0.000004586 -0.000011768 -0.000004922 0.000007398 0.000001879 -0.000002729 -0.000003871 0.000002940 -0.000001421 0.000000989 -0.000008245 0.000002879 0.000004342 -0.000007100 0.000038396 0.000003795 0.000027558 -0.000012123 -0.000007649 0.000020278 0.000003576 0.000041949 -0.000005082 0.000005095 -0.000024063 0.000007911 0.000045445 0.000012852 0.000019549 -0.000015139 -0.000014663 0.000004003 -0.000005862 0.000007495 -0.000012358 -0.000017121 0.000019341 -0.000007926 0.000018200 0.000013425 0.000001308 0.000004925 -0.000005951 0.000004560 -0.000004652 -0.000004371 0.000000981 0.000001201 0.000004733 0.000002438 0.000006702 0.000001461 0.000002027 0.000001912 -0.000006230 0.000002012 -0.000000502 0.000001740 -0.000000602 0.000001323 -0.000002089 0.000000075 0.000000175 0.000002334 -0.000001773 -0.000004710 0.000000606 -0.000001896 0.000003009 0.000000648 0.000001094 -0.000000455 0.000003644 -0.000006481 -0.000007910 -0.000003976 0.000007373 -0.000003216 -0.000005202 -0.000003652 -0.000001163 -0.000000573 -0.000001451 0.000005605 -0.000002711 -0.000001885 0.000001303 0.000008638 -0.000002414 -0.000002586 0.000004047 -0.000002669 0.000003872 -0.000001727 0.000000528 0.000000029 0.000004571 0.000002666 0.000002792 0.000002691 0.000005218 -0.000002526 -0.000009498 -0.000000693 -0.000001521 -0.000007245 0.000001066 -0.000002604 -0.000002362 -0.000001125 -0.000003714 -0.000000520 0.000002627 0.000001541 -0.000000603 0.000000404 -0.000000382 -0.000003199 0.000000452 -0.000005986 0.000002510 0.000000673 -0.000002067 -0.000001624 -0.000002645 0.000000678 -0.000003193 -0.000005207 0.000002237 0.000003062 288.1675999999998 AuxInfo=1/0/N:21,22,18,19,20,15,10,11,8,9,12,13,7,16,17,14,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)/CRV:14.3,15.3,16.3,17.1,18.1,19.1/rA:50OOOO1O1O1CCCCCCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s2s10;s3s11;s1s4;s14;s2s5;s3s6;s15;s16;s17;s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227200 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:21,22,18,19,20,15,10,11,8,9,12,13,7,16,17,14,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)/CRV:14.3,15.3,16.3,17.1,18.1,19.1/rA:50OOOO1O1O1CCCCCCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s2s10;s3s11;s1s4;s14;s2s5;s3s6;s15;s16;s17;s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22699.inp" -scrdir="/scratch/" chk=000227200-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 000227200 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 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 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000048 0.000011 0.134482 0.024499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.586974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.5744169328 276 640 276 86 86 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:21,22,18,19,20,15,10,11,8,9,12,13,7,16,17,14,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)/CRV:14.3,15.3,16.3,17.1,18.1,19.1/rA:50OOOO1O1O1CCCCCCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s2s10;s3s11;s1s4;s14;s2s5;s3s6;s15;s16;s17;s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.249158 0.000000 5.186886 8.947377 0.000000 2.335673 6.439034 6.701224 0.000000 7.623436 2.330585 10.988092 7.665705 0.000000 7.011944 9.837568 2.330595 8.772917 11.865054 0.000000 1.506287 4.998959 4.995815 2.788571 6.654527 6.655324 0.000000 2.468036 3.817531 6.364171 3.308690 5.208439 7.779163 1.541741 0.000000 2.421470 5.487416 3.820108 4.183580 7.322315 5.213343 1.535233 2.592284 0.000000 3.869302 2.425283 6.848283 4.377766 4.244157 8.040444 2.575222 1.547500 3.205659 0.000000 2.953333 6.855786 2.426383 4.551655 8.790296 4.243991 2.569540 3.965656 1.545486 4.589926 0.000000 4.992661 1.492169 8.334527 5.267593 2.749978 9.415863 3.917842 2.534825 4.628053 1.529335 6.073461 0.000000 4.336301 7.617883 1.492651 6.077328 9.609674 2.750066 3.917620 5.130131 2.538258 5.554442 1.528557 6.997329 0.000000 1.401122 6.793485 6.115299 1.252479 8.008839 8.131394 2.480502 3.194755 3.681097 4.545379 4.005645 5.511356 5.474649 0.000000 2.397387 8.150884 6.678265 2.480408 9.178423 8.689621 3.806025 4.470111 4.761743 5.926514 4.879403 6.791832 6.214737 1.520969 0.000000 7.437750 1.401705 10.319767 7.524145 1.251612 11.133525 6.283183 4.978686 6.816819 3.730145 8.223004 2.455250 8.965806 7.908539 9.200697 0.000000 6.506130 9.920040 1.401007 8.097741 11.982447 1.251995 6.280780 7.569493 4.981827 7.954041 3.730175 9.407461 2.454970 7.485036 7.986828 11.268554 0.000000 3.773143 9.046981 7.855302 2.896481 9.944410 9.980942 5.027914 5.599637 6.122158 6.961104 6.155827 7.715180 7.535131 2.550010 1.538731 10.025608 9.177923 0.000000 8.648225 2.399769 10.996383 8.709240 2.483080 11.644609 7.374936 6.214738 7.753105 4.807721 9.069983 3.786657 9.678532 9.154053 10.512064 1.521042 11.848540 11.335602 0.000000 7.447991 11.228574 2.399776 8.830098 13.322056 2.483025 7.371090 8.761902 6.217846 9.208549 4.809285 10.698107 3.787065 8.250247 8.613755 12.599645 1.521245 9.650146 13.172396 0.000000 9.967654 3.772687 12.518926 9.927952 2.901599 13.138690 8.766021 7.514538 9.210962 6.195057 10.562448 5.000842 11.185251 10.403348 11.710852 2.548668 13.368069 12.463649 1.538866 14.703047 0.000000 8.892238 12.370298 3.774202 10.347173 14.478438 2.898682 8.766269 10.098576 7.518661 10.463257 6.197471 11.925195 5.001959 9.750307 10.094328 13.716980 2.548692 11.151625 14.202778 1.538705 15.724349 0.000000 2.118159 5.097097 5.101696 2.426663 6.881470 6.928155 1.108251 2.179016 2.194735 2.803955 2.788892 4.180778 4.216366 2.569086 4.033568 6.412123 6.431867 5.012611 7.400395 7.397284 8.808484 8.830515 0.000000 2.627069 4.098501 7.149577 2.750060 5.158693 8.724364 2.157283 1.106691 3.512211 2.176801 4.723673 2.718010 6.020318 2.856044 4.095242 5.105878 8.419901 5.008323 6.433299 9.525723 7.619799 10.918039 2.505289 0.000000 2.719933 4.159130 6.555460 4.042933 5.271622 7.770980 2.172345 1.107930 2.800640 2.193170 4.255159 2.822538 5.240055 3.641034 4.653103 5.186041 7.676274 5.910256 6.483500 8.938697 7.716412 10.216429 3.089611 1.784696 0.000000 3.387022 4.855107 4.133418 4.851683 6.861423 5.216424 2.154340 2.797288 1.107691 2.829607 2.182686 4.260218 2.772222 4.557801 5.761677 6.208297 5.149313 7.065574 6.990527 6.465211 8.484748 7.666084 2.565449 3.823787 3.082625 0.000000 2.632372 5.776577 4.139943 4.745972 7.402672 5.232807 2.162431 2.828293 1.108211 3.599709 2.190272 4.825201 2.782811 4.024572 4.871518 7.013713 5.159685 6.344837 8.022050 6.470040 9.425339 7.687981 3.095746 3.772344 2.583276 1.781608 0.000000 4.134715 2.649587 6.853858 4.176947 4.644627 8.187948 2.775605 2.189294 3.511110 1.107201 4.653577 2.159879 5.696128 4.602395 6.084950 3.982610 7.997235 6.970934 4.871052 9.155032 6.288542 10.439109 2.547147 2.562103 3.107090 3.080554 4.177687 0.000000 4.269770 2.615835 6.402157 5.170942 4.612411 7.325313 2.887622 2.199977 2.948301 1.105631 4.339514 2.154994 5.031453 5.184381 6.524989 3.942535 7.379331 7.687502 4.817234 8.714156 6.273613 9.872767 3.234372 3.101485 2.525950 2.272598 3.259318 1.781400 0.000000 2.592929 7.557565 2.643110 4.278703 9.347739 4.642185 2.814010 4.268140 2.179794 5.188834 1.104359 6.613623 2.162995 3.527655 4.112895 8.894648 3.974888 5.394166 9.852420 4.856100 11.312582 6.304861 3.101465 4.861201 4.476328 3.094133 2.537036 5.299618 5.092855 0.000000 3.358523 6.880546 2.643652 4.395194 8.925789 4.632210 2.811494 4.249580 2.187618 4.689832 1.107185 6.214722 2.161877 4.125779 5.135842 8.275479 3.970221 6.224523 9.033791 4.857012 10.542704 6.284947 2.575795 4.901798 4.783938 2.537789 3.106191 4.488005 4.528926 1.780745 0.000000 5.195161 2.123402 8.601248 5.791746 2.682520 9.534602 4.282494 2.811778 4.849940 2.201451 6.374445 1.106182 7.196499 5.833886 6.966965 2.706290 9.617969 7.981711 4.105244 10.968055 5.173838 12.152923 4.785594 3.065653 2.648960 4.552887 4.791917 3.101234 2.541312 6.856027 6.692487 0.000000 5.116716 2.122677 8.949645 4.952659 2.715416 10.215307 4.227618 2.830412 5.224203 2.199944 6.603365 1.105768 7.683199 5.357649 6.596924 2.725068 10.104697 7.333670 4.122421 11.326755 5.150523 12.620605 4.361941 2.557018 3.242463 5.007564 5.477699 2.522292 3.094967 7.029459 6.670010 1.790512 0.000000 4.992725 7.245903 2.121829 6.604109 9.336124 2.686781 4.260968 5.306868 2.833195 5.418080 2.203399 6.832885 1.106401 6.146259 7.050648 8.582692 2.708483 8.357259 9.144760 4.110937 10.661392 5.146413 4.475944 6.275123 5.467034 2.612292 3.174802 5.507897 4.739885 3.104026 2.537647 7.074172 7.609982 0.000000 4.508957 7.891939 2.122173 6.525592 9.739316 2.704622 4.260316 5.319046 2.824074 5.854677 2.200281 7.196478 1.106245 5.758513 6.339560 9.181196 2.716784 7.754826 9.955434 4.111983 11.424200 5.172934 4.797652 6.240847 5.195417 3.154943 2.613526 6.188063 5.280877 2.538249 3.102057 7.226641 7.925785 1.790088 0.000000 2.582326 8.736131 5.970105 3.194379 9.921305 7.980914 4.028827 4.961720 4.662064 6.403393 4.477569 7.419141 5.679547 2.139227 1.106667 9.862610 7.224221 2.198972 11.126851 7.755803 12.391902 9.215226 4.289554 4.802886 5.088260 5.729935 4.731323 6.566603 6.851647 3.546824 4.798907 7.574452 7.355198 6.615465 5.766652 0.000000 2.636928 8.100203 7.165701 3.152740 8.919319 9.004636 4.058262 4.436129 4.968661 5.963763 5.311872 6.666999 6.558042 2.135073 1.107475 9.060922 8.420288 2.195627 10.442706 9.152299 11.579168 10.585883 4.525800 4.050793 4.373072 5.966237 4.850022 6.306027 6.548184 4.575302 5.744731 6.672545 6.481017 7.387845 6.514000 1.762630 0.000000 4.574626 10.017985 8.414168 3.985817 10.825834 10.492837 5.937188 6.504681 6.922789 7.924730 6.886213 8.646363 8.175938 3.500726 2.182962 10.968293 9.677728 1.104221 12.313203 10.072420 13.417543 11.537681 6.014567 5.938713 6.691481 7.920549 7.031646 8.002918 8.617276 6.021581 7.037685 8.827802 8.271510 9.070249 8.302064 2.541277 2.526906 0.000000 4.095359 9.316126 7.653696 2.902078 10.380916 9.881172 5.207266 5.961774 6.264742 7.210121 6.099537 8.077252 7.488230 2.829879 2.192731 10.356300 8.983484 1.103442 11.585084 9.331652 12.757579 10.847669 4.976475 5.417116 6.427224 7.166477 6.648978 7.060939 7.921722 5.361121 5.989481 8.469647 7.704276 8.289045 7.844470 2.561847 3.115146 1.791199 0.000000 4.117283 8.694111 8.617745 2.830910 9.398053 10.723788 5.212169 5.508846 6.483191 6.797312 6.728373 7.364399 8.169437 2.810481 2.191569 9.566365 9.970959 1.103244 10.900040 10.524477 11.939258 12.037912 5.161814 4.736001 5.856977 7.341267 6.723047 6.792798 7.637977 6.087220 6.761979 7.647461 6.844282 8.909666 8.405538 3.116496 2.566764 1.791960 1.777493 0.000000 8.738823 2.657787 10.643747 9.059819 3.140745 11.086047 7.411091 6.334052 7.568483 4.892512 8.864256 4.057954 9.307163 9.396697 10.756367 2.135054 11.391860 11.696820 1.107677 12.752966 2.194575 13.697485 7.511254 6.730443 6.513625 6.718985 7.779593 5.049539 4.649026 9.709077 8.883940 4.252499 4.643763 8.693700 9.536540 11.281714 10.675286 12.663103 11.949644 11.350760 0.000000 8.617173 2.569532 10.795242 8.488092 3.207861 11.537041 7.288649 6.270443 7.704160 4.800475 8.912057 4.002794 9.559740 9.046166 10.467055 2.139578 11.667901 11.221649 1.106221 12.924036 2.200349 13.970900 7.151463 6.463383 6.714424 6.911960 8.120140 4.611263 4.861117 9.724776 8.742633 4.577597 4.259690 8.996109 9.955377 11.070981 10.513030 12.242863 11.368483 10.795863 1.763143 0.000000 7.221509 11.571649 2.632178 8.608322 13.586512 3.160919 7.369988 8.802626 6.322067 9.424755 4.872004 10.909986 4.041865 7.941796 8.119353 12.944816 2.136489 9.104896 13.625912 1.107293 15.149964 2.196307 7.439750 9.492397 8.940709 6.748041 6.505762 9.410642 9.020118 4.665401 5.004215 11.146127 11.474699 4.619374 4.250262 7.182699 8.652259 9.427067 8.799594 10.041475 13.260265 13.406215 0.000000 7.466129 11.119122 2.593215 8.587896 13.275780 3.190473 7.316274 8.749005 6.286687 9.125590 4.823165 10.641795 4.018652 8.148288 8.600621 12.507543 2.138597 9.529589 13.034175 1.106643 14.572596 2.198871 7.176374 9.460078 9.060353 6.486407 6.717962 8.939792 8.691781 4.930239 4.617016 11.019702 11.218553 4.256576 4.598274 7.793045 9.249303 10.014912 9.099327 10.376133 12.664921 12.696864 1.762642 0.000000 10.086297 4.083803 12.966887 9.810276 2.923506 13.750828 8.954353 7.672343 9.566769 6.431702 10.912497 5.168432 11.660550 10.377483 11.661866 2.829555 13.895434 12.291674 2.192647 15.192012 1.103514 16.280936 8.930355 7.620162 7.943729 8.916793 9.827591 6.444101 6.688821 11.604448 10.844381 5.424799 5.079985 11.200922 11.939217 12.415301 11.544464 13.244564 12.577029 11.686740 3.114366 2.562504 15.593506 15.017980 0.000000 10.168385 4.123763 12.826965 10.290333 2.820118 13.361519 9.034848 7.702220 9.439291 6.482094 10.857075 5.188988 11.438916 10.663146 11.898841 2.806557 13.651306 12.704673 2.191371 15.034524 1.103211 16.035650 9.204969 7.825255 7.748994 8.751901 9.526549 6.751041 6.518795 11.572972 10.945119 5.125544 5.384033 10.946452 11.574337 12.580584 11.666494 13.610379 13.084845 12.178844 2.565485 3.117085 15.454076 14.980636 1.777636 0.000000 10.822132 4.576256 13.050098 10.785549 3.990122 13.565226 9.555467 8.383318 9.911483 6.989703 11.205599 5.914222 11.746508 11.285965 12.633463 3.500000 13.835062 13.395377 2.183377 15.157923 1.104254 16.118713 9.547650 8.546605 8.618715 9.109544 10.164499 7.004645 6.973482 12.015456 11.138382 6.133336 6.124204 11.140929 12.019384 13.281581 12.544579 14.370909 13.640900 12.894045 2.525708 2.544156 15.669551 15.001079 1.791099 1.792292 0.000000 9.282884 12.211553 4.098053 10.706191 14.370347 2.892542 8.980766 10.252503 7.683622 10.455195 6.446390 11.897163 5.177386 10.187707 10.671903 13.538999 2.824338 11.757857 13.911748 2.192274 15.424929 1.103423 9.004720 11.120498 10.403859 7.672085 7.906159 10.394022 9.794411 6.731068 6.461616 12.154062 12.640914 5.083296 5.425233 9.858592 11.168731 12.221432 11.442269 12.590410 13.357457 13.653006 3.115300 2.562852 16.021772 15.761416 15.749897 0.000000 9.076279 12.614322 4.114042 10.715673 14.645690 2.842937 9.014136 10.286518 7.700556 10.706483 6.473036 12.126003 5.183112 10.014451 10.278535 13.932796 2.811724 11.409024 14.457527 2.191564 15.961092 1.103268 9.208311 11.137033 10.285785 7.883059 7.711631 10.793168 10.075290 6.529311 6.737572 12.255262 12.857901 5.379530 5.116783 9.374157 10.667941 11.736818 11.200279 12.308534 13.912537 14.306655 2.565786 3.116426 16.552589 16.200207 16.378139 1.777471 0.000000 9.598942 13.297167 4.577153 10.928190 15.421458 3.988553 9.553617 10.940934 8.386872 11.347880 6.992013 12.832202 5.915068 10.354200 10.619356 14.659288 3.500171 11.575653 15.150356 2.183253 16.679193 1.104293 9.553406 11.708449 11.099923 8.584596 8.598939 11.271311 10.809196 7.008539 6.997090 13.095797 13.483480 6.118519 6.134018 9.699562 11.167341 11.912371 11.202380 12.500793 14.674795 14.878637 2.530041 2.539977 17.207024 17.020233 17.072278 1.791433 1.792023 0.000000 C16H28O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:21,22,18,19,20,15,10,11,8,9,12,13,7,16,17,14,5,6,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)/CRV:14.3,15.3,16.3,17.1,18.1,19.1/rA:50OOOO1O1O1CCCCCCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s2s10;s3s11;s1s4;s14;s2s5;s3s6;s15;s16;s17;s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2404589 0.0806753 0.0619614 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= 17766 NPrTT= 88956 LenC2= 12862 LenP2D= 38330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.69D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 248 248 249 250 251 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1075.92319492509 -1076.10296114258 -0.179766217486 -1076.18698717100 -0.084026028424 -1075.46691756716 0.720069603848 -1076.47645637045 -1.009538803292 -1076.52184157020 -0.045385199755 -1076.52448642274 -0.002644852535 -1076.52460074932 -0.000114326586 -1076.52463704401 -0.000036294684 -1076.52464474177 -0.000007697762 -1076.52472102924 -0.000076287474 -1076.52472120658 -0.000000177340 -1076.52472118863 0.000000017950 -1076.52472124716 -0.000000058527 -1076.52472126149 -0.000000014329 -1076.52472126190 -0.000000000407 -1076.52472126191 -0.000000000011 -1076.52472126 17 1.071340748213e+03 -5.952493391594e+03 2.086053505186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274212. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.92D+02 4.72D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.04D+02 2.89D+00. 150 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.80D-01 4.44D-02. 150 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 8.50D-05 1.03D-03. 72 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.64D-09 7.19D-06. 3 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 5.47D-13 5.90D-08. 1 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.37D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 676 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.018 4.806 204.327 1.027 1.614 151.741 306.340 -7.284 313.104 -1.605 12.514 286.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3901.500S Mon Jan 8 04:15:30 2018 -18.80486 -18.80356 -18.80301 -18.76322 -18.76006 -18.75982 -10.02999 -10.02636 -10.02607 -9.96801 -9.95726 -9.95619 -9.91850 -9.91597 -9.91596 -9.91268 -9.91096 -9.91037 -9.90561 -9.89124 -9.88919 -9.88899 -1.00684 -1.00506 -1.00466 -0.93125 -0.92839 -0.92787 -0.75832 -0.73342 -0.72126 -0.71215 -0.70897 -0.68199 -0.64087 -0.61557 -0.59254 -0.58485 -0.55917 -0.54427 -0.53410 -0.50691 -0.50144 -0.49661 -0.45389 -0.44880 -0.44618 -0.44551 -0.44342 -0.43129 -0.42210 -0.41840 -0.41207 -0.41035 -0.39901 -0.39376 -0.39017 -0.37975 -0.36994 -0.36732 -0.35883 -0.34940 -0.34499 -0.34165 -0.34063 -0.33707 -0.33359 -0.32815 -0.32657 -0.32555 -0.31981 -0.31278 -0.31067 -0.30587 -0.30426 -0.30273 -0.29967 -0.29945 -0.29521 -0.29204 -0.25782 -0.25604 -0.25500 -0.23007 -0.22633 -0.22603 -0.04785 -0.04419 -0.04397 0.04474 0.04695 0.04943 0.07209 0.07549 0.08221 0.08899 0.09119 0.09761 0.10296 0.10823 0.11299 0.11445 0.11996 0.12814 0.13795 0.14211 0.14663 0.15167 0.15761 0.15797 0.16174 0.16423 0.16519 0.16550 0.16716 0.16978 0.17232 0.17536 0.17805 0.18772 0.18847 0.18950 0.19072 0.19160 0.19194 0.19280 0.19728 0.19945 0.20044 0.20412 0.20610 0.21947 0.22204 0.22980 0.23935 0.24978 0.25320 0.25479 0.26435 0.26694 0.26909 0.27414 0.27506 0.27724 0.27773 0.27924 0.28106 0.28263 0.30514 0.30870 0.31229 0.31864 0.32534 0.32896 0.33733 0.34240 0.35173 0.35480 0.36677 0.37404 0.37937 0.38367 0.38595 0.39367 0.40768 0.41806 0.42505 0.43459 0.43853 0.44146 0.44952 0.46482 0.46743 0.47455 0.49265 0.49993 0.50681 0.51085 0.52168 0.52750 0.54045 0.55000 0.56527 0.59303 0.61598 0.62621 0.63002 0.65379 0.65752 0.67482 0.70494 0.70700 0.71698 0.73976 0.74773 0.78845 0.82367 0.83606 0.84192 0.84533 0.85967 0.86451 0.86850 0.87241 0.88494 0.88918 0.89149 0.89300 0.91092 0.93213 0.93627 0.94070 0.94705 0.96599 0.97619 0.99159 1.01928 1.02485 1.03442 1.04341 1.06186 1.06328 1.06521 1.06634 1.07107 1.07663 1.08289 1.08684 1.09254 1.10109 1.10351 1.10737 1.11565 1.13806 1.14781 1.20385 1.21316 1.22486 1.23519 1.25082 1.25641 1.27999 1.29750 1.34865 1.35038 1.35603 1.45220 1.46632 1.64596 1.64725 1.68569 1.72541 1.72683 1.75919 22.38197 22.38361 22.38791 22.45989 22.50834 22.54785 22.56535 22.56718 22.56752 22.61760 22.63321 22.64282 22.64466 22.64609 22.66446 22.67759 41.50536 41.50664 41.52381 41.53650 41.53711 41.54363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H -0.289822 -0.266836 -0.264836 -0.247350 -0.244671 -0.246245 0.025278 -0.429644 -0.444189 -0.403575 -0.383954 -0.287855 -0.286198 0.278451 -0.494311 0.282169 0.281019 -0.659550 -0.485123 -0.484660 -0.660178 -0.659993 0.234760 0.234155 0.211494 0.210723 0.212314 0.220088 0.219936 0.236790 0.210665 0.228301 0.232016 0.223421 0.227110 0.241065 0.241625 0.215682 0.228048 0.230853 0.240756 0.241966 0.241089 0.241587 0.227406 0.231918 0.214961 0.228111 0.230511 0.214725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.289822 -0.266836 -0.264836 -0.247350 -0.244671 -0.246245 0.260038 0.016005 -0.021152 0.036449 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0088 12.9122 14.0765 19.0421 21.0973 24.7348 30.0183 33.0049 40.2814 51.4365 58.5429 78.2077 81.5936 90.2202 97.0327 131.4703 148.8550 154.8700 162.9531 170.7990 176.8532 196.7146 203.9077 205.3690 226.5502 233.6817 276.5673 280.7602 299.3041 353.1208 374.1157 413.4331 448.0956 496.8772 516.7212 523.9707 544.2980 544.7768 556.8089 637.5185 639.0060 641.4909 743.1013 757.2837 791.6336 793.1411 794.0122 796.0863 829.8387 835.4633 844.7646 855.7229 894.7712 917.5532 920.6706 974.7281 1014.2535 1015.5099 1015.7406 1036.7188 1050.2846 1053.1592 1076.4851 1078.9377 1080.4435 1082.5930 1084.5695 1085.5621 1086.0514 1099.0537 1126.2180 1130.1042 1131.5730 1137.2821 1145.8448 1164.4344 1194.5229 1241.6927 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