Gaussian 09 GINC-KIMIK2123 CBGUSER 000072432 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.18739999999985 0 1 AuxInfo=1/0/N:23,22,20,19,18,13,17,15,16,12,21,14,11,10,8,4,7,5,6,9,3,2,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s12;s7s15;s8s17;s3s13;s2s18;s3s9s16;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28124.inp" -scrdir="/scratch/" chk=000072432.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000072432 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 32 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 19 21 13 38 15 39 16 40 17 41 18 42 21 43 22 44 23 45 13 16 24 19 25 15 26 17 27 21 28 18 29 20 30 22 31 23 32 33 34 35 36 37 1.83 1.8324 1.4325 1.4326 1.431 1.4254 1.4392 0.9726 1.4235 0.9718 1.4344 0.9721 1.4295 0.9719 1.4258 0.9726 1.4281 0.9708 1.4155 0.9717 1.4156 0.9725 1.5387 1.5339 1.0971 1.5391 1.0856 1.5327 1.0902 1.5264 1.0986 1.5292 1.0969 1.529 1.0966 1.5337 1.0975 1.5265 1.0985 1.5271 1.0972 1.0941 1.0952 1.0928 1.0951 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 19 13 15 16 17 18 21 22 23 1 1 1 13 13 16 4 4 4 12 12 19 1 1 1 2 2 15 5 5 5 14 14 17 6 6 6 12 12 21 7 7 7 15 15 18 8 8 8 17 17 20 3 3 3 13 13 22 2 2 2 18 18 23 3 3 3 9 9 16 10 10 10 19 19 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 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 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 23 23 23 23 23 23 14 20 21 38 39 40 41 42 43 44 45 13 16 24 16 24 24 12 19 25 19 25 25 2 15 26 15 26 26 14 17 27 17 27 27 12 21 28 21 28 28 15 18 29 18 29 29 17 20 30 20 30 30 13 22 31 22 31 31 18 23 32 23 32 32 9 16 33 16 33 33 19 34 35 34 35 35 20 36 37 36 37 37 97.8104 114.8111 114.9269 107.8005 107.7924 107.7298 107.6013 107.4689 108.1909 107.8144 107.62 112.1629 111.4664 106.0525 112.1205 108.3885 106.234 106.1155 107.2045 102.3634 115.6587 114.2641 110.0221 112.9833 114.1796 107.1192 110.3146 107.3396 104.241 111.5768 109.8552 106.6293 112.0909 108.2713 108.1962 108.5108 107.4936 106.0338 112.3972 111.3273 110.7723 109.1213 108.2121 106.4304 110.2755 111.7268 110.9255 108.0475 110.2495 107.5258 111.2609 109.5309 110.129 112.2234 111.1388 104.8518 114.4086 106.9314 106.5619 111.4617 106.7746 108.9297 111.9087 110.3538 107.2362 110.2105 111.1271 109.0354 110.0341 105.7679 110.5262 108.5129 108.4416 109.5095 109.9569 113.6442 106.6583 108.5126 107.7837 108.5665 111.4397 111.6194 108.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 14 14 14 12 12 12 20 20 20 14 14 14 21 21 21 19 19 19 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 16 16 16 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 1 1 1 2 2 2 26 26 26 5 5 5 14 14 14 27 27 27 6 6 6 12 12 12 28 28 28 7 7 7 15 15 15 29 29 29 8 8 8 17 17 17 30 30 30 3 3 3 13 13 13 31 31 31 2 2 2 18 18 18 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 14 14 14 14 14 14 20 20 20 19 19 19 21 21 21 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 16 24 2 15 26 1 15 26 18 23 32 13 22 31 9 16 33 12 19 25 14 17 27 12 21 28 15 18 29 17 20 30 3 16 33 19 34 35 20 36 37 4 19 25 4 19 25 4 19 25 6 21 28 6 21 28 6 21 28 3 22 31 3 22 31 3 22 31 5 17 27 5 17 27 5 17 27 7 18 29 7 18 29 7 18 29 3 9 33 3 9 33 3 9 33 8 20 30 8 20 30 8 20 30 2 23 32 2 23 32 2 23 32 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 60.0007 -173.3381 -58.1409 52.8573 -179.9996 -65.1365 71.6609 -57.4955 -170.4743 57.6185 -179.8847 -64.3821 -54.1532 75.384 -169.8629 -176.6929 61.0572 -61.0135 -65.3894 58.7561 174.5286 170.4524 -64.6032 52.42 -155.2772 82.9319 -35.589 -68.3316 171.6563 52.3801 57.7333 179.5166 -60.4066 -78.1142 44.7782 164.1697 83.156 -157.4323 -41.4091 -58.7487 62.0626 179.7616 -153.01 88.2812 -41.004 80.6825 -38.0264 -167.3116 -36.2626 -154.9715 75.7433 158.0944 -83.1652 41.773 -75.2212 43.5191 168.4574 43.0091 161.7495 -73.3122 -75.9239 156.2539 38.5205 42.1824 -85.6398 156.6268 173.5036 45.6814 -72.052 49.0994 -74.5893 166.1418 177.6071 53.9183 -65.3506 -67.4425 168.8688 49.5998 65.0445 -176.2233 -52.3695 -170.3075 -51.5753 72.2785 -50.9944 67.7378 -168.4084 64.7009 -57.6513 -174.0988 -54.6349 -176.9871 66.5655 -179.8772 57.7706 -58.6768 -68.9089 169.9341 47.9398 171.805 50.648 -71.3463 47.4889 -73.6682 164.3375 -172.9147 67.5896 -51.7408 -53.0554 -172.5511 68.1185 68.5913 -50.9044 -170.2348 171.1597 52.7025 -66.7631 -60.4682 -178.9253 61.609 57.4758 -60.9814 179.553 57.305 -61.219 176.9017 179.5212 60.9972 -60.8821 -59.3281 -177.8521 60.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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= 17391 NPrTT= 87284 LenC2= 15122 LenP2D= 46597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.56D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00210 0.00377 0.00503 0.00592 0.00668 0.00738 0.00785 0.00916 0.01067 0.01094 0.01292 0.01347 0.01404 0.01469 0.01526 0.02056 0.02647 0.02982 0.03284 0.03464 0.03497 0.04184 0.04225 0.04621 0.04780 0.04830 0.04904 0.04929 0.05022 0.05112 0.05225 0.05282 0.05621 0.05798 0.05893 0.05934 0.06099 0.06279 0.06558 0.06719 0.06807 0.06964 0.07126 0.07311 0.07359 0.07438 0.07780 0.08059 0.08184 0.09062 0.09532 0.10313 0.11076 0.11412 0.11549 0.11852 0.13670 0.13843 0.14336 0.14510 0.15560 0.15692 0.15961 0.16000 0.16030 0.16082 0.16279 0.16494 0.16665 0.17329 0.18165 0.18835 0.19139 0.19665 0.20001 0.20461 0.21051 0.21783 0.22322 0.23457 0.23766 0.26487 0.26861 0.27173 0.28031 0.28728 0.28831 0.28990 0.29659 0.30045 0.30381 0.32222 0.33783 0.33827 0.33914 0.33942 0.34011 0.34030 0.34048 0.34151 0.34249 0.34312 0.34385 0.34550 0.34853 0.35330 0.36310 0.37926 0.39180 0.39613 0.39835 0.40769 0.41016 0.41428 0.41597 0.41934 0.42995 0.43987 0.44958 0.52108 0.52812 0.52855 0.52959 0.52988 0.53254 0.53547 0.54187 0.65590 RFO step: Lambda=-2.15557468D-07. 1 2 0.00130479 0.00000096 0.00000065 0.00000008 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 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 D130 D131 D132 3.62077 3.62501 2.74116 2.83134 2.81566 2.79250 2.78166 1.88647 2.77726 1.87204 2.81399 1.86829 2.76683 1.87352 2.76077 1.87538 2.69219 1.88005 2.76989 1.88575 2.76631 1.87472 2.92595 2.91908 2.08761 2.92221 2.08253 2.92828 2.08308 2.90112 2.09794 2.92692 2.09181 2.90622 2.10077 2.90818 2.10301 2.95086 2.08470 2.89137 2.09314 2.08967 2.08271 2.09370 2.09978 2.07921 1.67549 1.99328 2.00994 1.86371 1.93595 1.91427 1.88600 1.87369 1.86786 1.89628 1.86795 1.96724 1.89272 1.83169 1.94581 1.90778 1.91493 1.88666 1.92655 1.82949 1.98533 1.94306 1.88661 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0.00031 0.00026 0.00032 0.00032 0.00009 0.00016 0.00016 -0.00066 -0.00099 -0.00071 -0.00060 -0.00092 -0.00064 -0.00054 -0.00087 -0.00059 0.00019 0.00020 0.00022 0.00005 0.00006 0.00009 0.00025 0.00026 0.00029 -0.00013 -0.00013 -0.00013 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 0.00230 0.00207 0.00232 0.00222 0.00198 0.00223 0.00215 0.00191 0.00216 0.00036 0.00021 0.00034 0.00031 0.00017 0.00030 0.00025 0.00011 0.00024 3.62057 3.62546 2.74094 2.83128 2.81537 2.79231 2.78178 1.88656 2.77698 1.87204 2.81410 1.86834 2.76666 1.87350 2.76070 1.87539 2.69226 1.87998 2.76967 1.88568 2.76615 1.87468 2.92607 2.91921 2.08761 2.92233 2.08253 2.92833 2.08308 2.90133 2.09797 2.92673 2.09180 2.90610 2.10082 2.90819 2.10303 2.95108 2.08471 2.89137 2.09314 2.08975 2.08272 2.09376 2.09980 2.07922 1.67546 1.99342 2.00994 1.86364 1.93606 1.91402 1.88602 1.87367 1.86820 1.89595 1.86811 1.96770 1.89264 1.83175 1.94551 1.90766 1.91492 1.88659 1.92650 1.82950 1.98542 1.94313 1.88656 1.97245 1.93064 1.85634 1.91724 1.83593 1.94896 1.97664 1.86222 1.92700 1.92238 1.87425 1.90070 1.91501 1.82752 1.92217 1.96143 1.93429 1.90059 1.94520 1.85014 1.92395 1.92733 1.90590 1.91070 1.93678 1.86574 1.93095 1.92766 1.88159 1.92167 1.94216 1.92004 1.79600 2.03453 1.84249 1.91152 1.91168 1.83254 1.88790 1.98560 1.91921 1.92290 1.87072 1.92588 1.94548 1.94018 1.85297 1.92688 1.98284 1.85088 1.93277 1.89164 1.91910 1.88238 1.93911 1.94112 1.85641 1.91301 1.90797 1.90504 1.39660 -2.72370 -0.67813 1.47267 -2.65260 -0.53311 1.14078 -1.02450 -3.12441 1.01618 -3.12848 -1.07553 -0.94317 1.33873 -2.90882 3.10901 0.99402 -1.15357 -0.99260 1.18895 -3.06673 1.47916 -2.68611 -0.62322 -1.50072 2.67378 0.63303 -1.03171 -3.12939 1.08760 0.89272 2.99571 -1.19508 -1.15891 0.94703 3.04310 1.63130 -2.57604 -0.53846 -0.97669 1.15942 -3.05144 -2.83291 1.30417 -0.83249 1.31687 -0.82924 -2.96589 -0.80295 -2.94906 1.19747 2.95697 -1.30056 0.83044 -1.15013 0.87553 3.00653 0.96546 2.99112 -1.16106 -1.27965 2.78255 0.65648 0.84445 -1.37654 2.78057 3.01196 0.79097 -1.33510 0.88047 -1.20324 3.01255 3.06987 0.98617 -1.08124 -1.18336 3.01612 0.94872 1.10384 -3.12777 -1.02593 -3.02731 -0.97573 1.12610 -0.97622 1.07536 -3.10600 1.13158 -0.94153 -2.99321 -0.94606 -3.01917 1.21233 -3.09607 1.11400 -0.93767 -1.13412 3.08317 0.98294 3.03979 0.97389 -1.12634 0.94083 -1.12506 3.05789 -3.06879 1.16986 -0.99637 -0.95999 -3.00451 1.11244 1.11605 -0.92848 -3.09472 -2.79166 1.43918 -0.61452 -0.55983 -2.61218 1.61730 1.52956 -0.52278 -2.57649 1.03805 -1.11425 3.08156 3.12800 0.97569 -1.11168 -0.99094 3.13994 1.05256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000018 0.006788 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.059970e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 19 21 13 38 15 39 16 40 17 41 18 42 21 43 22 44 23 45 13 16 24 19 25 15 26 17 27 21 28 18 29 20 30 22 31 23 32 33 34 35 36 37 1.916 1.9183 1.4506 1.4983 1.49 1.4777 1.472 0.9983 1.4697 0.9906 1.4891 0.9887 1.4641 0.9914 1.4609 0.9924 1.4246 0.9949 1.4658 0.9979 1.4639 0.9921 1.5483 1.5447 1.1047 1.5464 1.102 1.5496 1.1023 1.5352 1.1102 1.5489 1.1069 1.5379 1.1117 1.5389 1.1129 1.5615 1.1032 1.53 1.1076 1.1058 1.1021 1.1079 1.1112 1.1003 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 12 14 19 13 15 16 17 18 21 22 23 1 1 1 13 13 16 4 4 4 12 12 19 1 1 1 2 2 15 5 5 5 14 14 17 6 6 6 12 12 21 7 7 7 15 15 18 8 8 8 17 17 20 3 3 3 13 13 22 2 2 2 18 18 23 3 3 3 9 9 16 10 10 10 19 19 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 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 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 23 23 23 23 23 23 14 20 21 38 39 40 41 42 43 44 45 13 16 24 16 24 24 12 19 25 19 25 25 2 15 26 15 26 26 14 17 27 17 27 27 12 21 28 21 28 28 15 18 29 18 29 29 17 20 30 20 30 30 13 22 31 22 31 31 18 23 32 23 32 32 9 16 33 16 33 33 19 34 35 34 35 35 20 36 37 36 37 37 95.9984 114.2065 115.1609 106.7826 110.9217 109.6797 108.06 107.3544 107.0203 108.6487 107.0256 112.7146 108.4448 104.9482 111.4866 109.3075 109.7171 108.0976 110.3833 104.8222 113.7508 111.3293 108.0949 113.0093 110.6337 106.3686 109.8364 105.1922 111.6584 113.2416 106.7156 110.3955 110.1474 107.3954 108.8966 109.731 104.6889 110.1349 112.3924 110.8225 108.8973 111.4478 106.0089 110.2305 110.4181 109.2156 109.4721 110.966 106.899 110.6368 110.451 107.8033 110.1049 111.2674 110.0207 102.8931 116.5814 105.5664 109.5175 109.5324 104.9938 108.1665 113.7715 109.9649 110.1701 107.1823 110.3371 111.465 111.1473 106.1805 110.4181 113.5955 106.0441 110.7306 108.3809 109.9828 107.8529 111.0951 111.2133 106.3655 109.6111 109.3247 109.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D130 D131 14 14 14 12 12 12 20 20 20 14 14 14 21 21 21 19 19 19 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 16 16 16 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 1 1 1 2 2 2 26 26 26 5 5 5 14 14 14 27 27 27 6 6 6 12 12 12 28 28 28 7 7 7 15 15 15 29 29 29 8 8 8 17 17 17 30 30 30 3 3 3 13 13 13 31 31 31 2 2 2 18 18 18 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 14 14 14 14 14 14 20 20 20 19 19 19 21 21 21 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 16 24 2 15 26 1 15 26 18 23 32 13 22 31 9 16 33 12 19 25 14 17 27 12 21 28 15 18 29 17 20 30 3 16 33 19 34 35 20 36 37 4 19 25 4 19 25 4 19 25 6 21 28 6 21 28 6 21 28 3 22 31 3 22 31 3 22 31 5 17 27 5 17 27 5 17 27 7 18 29 7 18 29 7 18 29 3 9 33 3 9 33 3 9 33 8 20 30 8 20 30 8 20 30 2 23 32 2 23 32 2 23 32 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 79.9861 -156.0825 -38.8792 84.4332 -151.9358 -30.4942 65.3538 -58.7155 -179.0149 58.2245 -179.2419 -61.6239 -54.0743 76.6848 -166.6877 178.1082 56.9547 -66.1062 -56.8722 68.1192 -175.7086 84.8914 -153.7517 -35.5599 -85.9805 153.1955 36.2772 -59.169 -179.3454 62.2734 51.2174 171.7134 -68.399 -66.4483 54.1924 174.3066 93.5559 -147.5194 -30.7805 -55.8669 66.5193 -174.7454 -162.3066 74.7279 -47.6907 75.4585 -47.507 -169.9256 -46.0141 -168.9796 68.6018 169.4236 -74.5281 47.576 -65.9139 50.1345 172.2385 55.3204 171.3688 -66.5271 -73.3007 159.4305 37.6144 48.4045 -78.8643 159.3196 172.5876 45.3188 -76.4973 50.4996 -68.9061 172.6404 175.9399 56.5343 -61.9193 -67.7645 172.8298 54.3763 63.2312 -179.2258 -58.7994 -173.4666 -55.9236 64.5027 -55.9387 61.6043 -177.9694 64.8728 -53.8892 -171.4579 -54.171 -172.9331 69.4983 -177.3605 63.8775 -53.6912 -64.9911 176.6412 56.3054 174.1641 55.7964 -64.5394 53.8916 -64.4761 175.188 -175.8212 67.0356 -57.0806 -54.9968 -172.1399 63.7438 63.9498 -53.1933 -177.3096 -160.0822 82.3404 -35.3427 -32.203 -149.7803 92.5366 87.5146 -30.0627 -147.7458 59.4557 -63.854 176.541 179.2033 55.8936 -63.7114 -56.7913 179.899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.18739999999985 AuxInfo=1/0/N:23,22,20,19,18,13,17,15,16,12,21,14,11,10,8,4,7,5,6,9,3,2,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s12;s7s15;s8s17;s3s13;s2s18;s3s9s16;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731209 0.000000 4.095721 5.742141 0.000000 3.983646 3.958284 3.006512 0.000000 3.086576 3.691994 6.497045 6.180660 0.000000 4.014923 5.026434 2.864640 2.942947 7.036932 0.000000 4.733469 4.142128 8.718614 7.823628 2.869153 8.433166 0.000000 4.855610 3.689947 8.731504 7.446944 4.798019 7.510932 2.863780 0.000000 4.708260 6.781466 2.340427 4.720632 7.456954 2.776315 9.379522 9.035636 0.000000 4.072581 5.136112 3.651465 4.027528 4.521060 5.725678 7.187490 8.268045 5.650558 0.000000 4.631888 2.721447 6.755551 4.518875 6.316145 4.906602 6.098206 4.279614 7.383867 7.280694 0.000000 1.830017 3.018401 2.915383 2.380810 4.679965 2.409880 6.257661 5.876719 3.792895 4.028710 4.111632 0.000000 2.800204 3.482571 2.466292 1.439178 4.955799 3.080780 6.888265 6.878258 4.232834 2.955269 4.801033 1.538717 0.000000 1.832408 1.432467 5.193818 4.084492 2.445462 5.112071 3.772740 4.177722 6.294229 4.117386 4.060940 2.760089 3.132476 0.000000 2.829807 2.434289 6.497627 5.583730 1.423474 6.550029 2.408937 3.738787 7.496979 4.873208 5.025187 4.201270 4.575663 1.532739 0.000000 2.785001 4.435674 2.437501 3.102228 5.817427 1.434449 7.403181 6.829439 2.423612 4.847477 5.017522 1.533878 2.549103 4.177659 5.510111 0.000000 3.420890 2.889347 7.439752 6.519330 2.414961 7.011445 1.429549 2.391971 8.070393 6.291821 4.913577 4.873283 5.607672 2.537482 1.526378 6.015097 0.000000 3.960267 2.451986 7.781172 6.363054 3.759253 6.863101 2.397450 1.425789 8.401960 6.998695 3.760757 4.963725 5.755760 2.910868 2.507035 6.132632 1.529011 0.000000 3.611103 4.911512 1.430988 2.398008 5.575844 3.523576 7.893707 8.169910 3.648576 2.388678 6.308667 2.605274 1.539108 4.281212 5.553673 2.929469 6.683249 7.061266 0.000000 3.273194 1.432558 6.677448 5.055920 4.192896 5.490814 3.757629 2.428750 7.313268 6.416516 2.389295 3.781621 4.634908 2.413797 2.886384 4.940826 2.528008 1.533705 6.048336 0.000000 3.476969 5.524388 1.425409 3.627744 6.179750 2.390549 8.199553 8.038131 1.428058 4.364922 6.452020 2.545300 2.894145 4.958116 6.190056 1.529164 6.893412 7.262646 2.408083 6.202068 0.000000 3.653296 5.308111 2.439956 3.749381 4.899361 4.765974 7.536194 8.320021 4.287864 1.415457 7.199885 3.406874 2.576969 4.308243 5.251413 3.828549 6.491660 7.180394 1.526485 6.449747 3.071992 0.000000 4.584927 2.376334 7.459034 5.386972 5.637467 5.880556 4.915302 3.015951 8.100660 7.454958 1.415610 4.620644 5.364346 3.708530 4.266636 5.687505 3.886663 2.536153 6.875572 1.527090 7.074420 7.512177 0.000000 2.379716 2.550047 3.786239 2.427396 5.075871 2.477092 6.187419 5.372022 4.519754 4.869380 3.055742 1.097137 2.153245 2.839477 4.301945 2.120713 4.773121 4.524682 3.483544 3.146546 3.436477 4.411084 3.716600 0.000000 2.911502 3.053479 3.390058 1.979586 4.383474 4.099622 6.335587 6.602975 5.244774 2.560639 4.795579 2.217889 1.085586 2.623762 3.960171 3.508362 5.159685 5.348816 2.165982 4.386922 3.860003 2.729690 5.156663 2.643700 0.000000 2.392138 2.042389 4.889256 3.695915 2.683012 5.276240 4.473228 5.169109 6.356838 3.250806 4.607225 2.924692 2.724654 1.090197 2.088049 4.397016 3.419088 3.826633 3.754260 3.317456 4.948902 3.704531 4.413354 3.167722 1.921798 0.000000 3.764825 2.713333 7.120293 5.888556 2.031822 7.249959 2.569833 4.104153 8.340899 5.102539 5.260168 4.897096 5.017964 2.147578 1.098612 6.313199 2.141044 2.787260 6.031262 3.292094 6.984659 5.733533 4.428456 4.911493 4.218492 2.319172 0.000000 2.849921 4.668210 3.385492 4.097528 5.891223 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3.637246 9.552731 5.724192 9.064442 3.307692 0.000000 5.150463 7.205421 2.541185 4.425920 7.905602 2.273034 9.765024 9.466607 0.994880 6.135492 7.773324 3.964698 4.306682 6.709460 7.928717 2.560793 8.437052 8.825319 3.921244 7.741652 1.961924 4.895694 8.498977 4.607186 5.395239 6.632522 8.781287 2.958894 7.799305 9.640116 4.417298 7.001223 2.853078 5.353131 4.605592 9.315435 9.036249 3.615516 8.201292 2.974769 9.749610 10.145223 0.000000 2.555705 4.490277 4.105813 4.467712 2.111820 5.585726 4.787349 6.260456 5.676223 0.997896 7.011032 3.388651 3.060794 3.056802 3.057292 4.425532 3.993365 5.233851 2.986152 5.203456 4.299982 2.019824 6.646978 4.129342 2.611855 3.076936 3.865383 4.943829 3.727793 5.767366 3.696840 5.033102 3.860938 2.841007 2.241373 7.031680 7.337077 5.043236 2.240617 6.198667 4.372177 6.459101 6.212039 0.000000 4.377879 2.370610 7.223315 5.804725 6.117653 5.423523 6.254953 4.788655 7.308679 7.206890 0.992060 4.354853 5.545526 3.672403 4.818873 5.004575 4.974985 4.035319 6.896637 2.594443 6.458392 7.456526 1.994375 3.447600 5.595719 3.964078 4.966278 4.616557 5.220569 4.258928 7.663937 2.917791 6.611996 8.544812 7.356220 2.416589 2.875812 5.945885 6.534178 4.873578 6.942493 5.717478 7.324226 6.526525 0.000000 0.3592867 0.1490940 0.1234803 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= 268 269 269 269 269 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 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= 17391 NPrTT= 87284 LenC2= 14992 LenP2D= 45992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.78D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1618.69745792493 -1618.70897340199 -0.011515477057 -1619.10365941673 -0.394686014743 -1619.11832591649 -0.014666499753 -1619.12671066995 -0.008384753465 -1619.12732460614 -0.000613936187 -1619.12734984728 -0.000025241146 -1619.12735658464 -0.000006737356 -1619.12706023713 0.000296347504 -1619.12706106415 -0.000000827015 -1619.12706102718 0.000000036966 -1619.12706125430 -0.000000227118 -1619.12706125719 -0.000000002887 -1619.12706125779 -0.000000000599 -1619.12706125786 -0.000000000068 -1619.12706125778 0.000000000073 -1619.12706126 16 1.614580863910e+03 -8.822608217730e+03 3.083791791788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76829756e+00 -8.20431444e-01 -1.00845132e+00 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 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002484791 -0.017544947 -0.041687395 0.008206980 -0.007249255 0.024439212 0.029106248 0.016476522 0.002757843 -0.006399514 0.010030819 0.026192877 0.029489753 -0.012026339 -0.012617165 0.003579500 0.017158154 0.025480792 -0.029447229 -0.002886063 0.010143787 0.000561794 0.029197010 -0.013493455 0.000446775 -0.018084108 -0.008238298 -0.002495091 -0.021418782 0.024928539 0.016540988 0.030724236 -0.005343266 0.004675203 0.007834695 0.010566784 0.013277597 0.010514907 -0.000886194 -0.005447440 -0.017101638 0.014350987 -0.008970281 0.013406600 -0.003808440 -0.009997607 -0.012156896 -0.007358077 0.016338338 0.012216336 0.011439568 0.003054217 -0.013500943 -0.001053178 -0.008700952 -0.014051162 0.004603962 -0.026715807 0.014600240 -0.018211504 -0.009536848 -0.009115976 -0.020706881 0.010248278 0.002118505 -0.018032043 -0.007167477 -0.009402100 0.001791482 -0.001405869 0.002516105 0.004651230 -0.007368087 -0.006932483 0.001180970 0.004406025 0.004725255 0.009951782 -0.004702174 0.008253091 0.010328483 -0.006202118 -0.009337942 -0.008575213 0.011639986 0.007885240 -0.004387820 0.001119785 -0.006458085 0.012723446 -0.000287361 0.001248800 0.003815533 0.001749634 -0.000142857 -0.009103056 -0.002516238 -0.005375753 -0.007892759 0.005513899 -0.001011476 0.003321468 -0.003751709 0.003113435 -0.011252096 -0.011499070 -0.008221828 0.006086506 -0.001059752 0.000382816 -0.004873332 0.012604475 0.013873855 -0.007351971 -0.008354501 -0.015574222 0.001241153 0.002555151 0.016551194 -0.007356778 -0.004217627 -0.013816594 -0.011805158 -0.013435973 -0.008177725 -0.004868352 0.010663289 0.016517857 0.007684816 -0.016781476 -0.002571503 0.001781852 0.013167079 -0.007186994 0.009439361 0.041687395 0.012509260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.18877153417 -1619.18879465810 -0.000023123936 -1619.18879390272 0.000000755383 -1619.18879512024 -0.000001217516 -1619.18879512531 -0.000000005070 -1619.18879513139 -0.000000006080 -1619.18879513166 -0.000000000276 -1619.18879513166 0.000000000006 -1619.18879513 8 1.612720140847e+03 -8.744478971210e+03 3.046121749538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.110897 -18.813922 -18.813628 -18.809938 -18.790869 -18.779017 -18.775798 -18.774235 -18.764630 -18.758353 -18.753544 -10.016349 -10.013374 -10.000385 -9.991128 -9.983636 -9.979811 -9.975276 -9.967633 -9.965125 -9.956503 -9.953816 -9.946277 -7.711945 -5.734894 -5.730627 -5.721405 -0.992841 -0.991011 -0.978853 -0.963078 -0.961624 -0.943048 -0.935770 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1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22731 0.97845 1.00731 1.06820 0.88657 1.79107 1.80761 1.79589 0.21243 0.20961 0.21195 0.59909 0.81453 0.65844 0.45112 0.84831 0.56558 1.13241 0.85932 0.94479 0.91593 1.15873 1.10376 1.14206 0.32721 0.31219 0.34511 1.13245 0.85926 0.95058 0.90663 1.11652 1.16288 1.11857 0.37002 0.33981 0.27700 1.13235 0.85945 0.94402 0.92283 1.16781 1.15811 1.11121 0.37714 0.36629 0.40055 1.13233 0.85949 0.94082 0.93061 1.25995 1.05630 1.12553 0.46823 0.32099 0.36448 1.13233 0.85952 0.93898 0.93053 1.14929 1.03428 1.25614 0.42490 0.27005 0.47967 1.13233 0.85948 0.94171 0.92358 1.11182 0.98432 1.34800 0.40634 0.22554 0.52591 1.13234 0.85946 0.94309 0.92832 1.17877 1.15453 1.10846 0.38618 0.39839 0.36345 1.13234 0.85942 0.94951 0.89766 1.12797 1.17263 1.14793 0.34726 0.37738 0.39747 1.13232 0.85952 0.94022 0.91376 0.97101 1.24515 1.22793 0.21796 0.48797 0.48870 1.13236 0.85947 0.94825 0.90631 1.08157 1.14158 1.21106 0.31538 0.42957 0.40893 1.17444 0.81394 0.71516 0.76321 0.82796 0.88508 0.86890 0.10025 0.20261 0.12745 1.17444 0.81403 0.73964 0.55373 0.86265 0.86087 0.82264 0.07177 0.06801 0.11403 1.17455 0.81392 0.73073 0.74834 0.84150 0.77443 0.89528 0.10951 0.08628 0.22116 1.17443 0.81400 0.73758 0.58151 0.86757 0.74247 0.94136 0.07225 0.03973 0.19078 1.17446 0.81398 0.73854 0.61773 0.83415 0.84176 0.86335 0.06553 0.14329 0.10253 1.17440 0.81399 0.73986 0.55074 0.82307 0.81395 0.92424 0.09261 0.04977 0.16648 1.17440 0.81403 0.74062 0.55204 0.86092 0.88569 0.81474 0.12531 0.07991 0.04393 1.17449 0.81396 0.74731 0.57070 0.86632 0.83584 0.83538 0.13987 0.03973 0.08941 1.17446 0.81391 0.74919 0.54468 0.83713 0.90056 0.80857 0.10019 0.02288 0.09217 1.17452 0.81404 0.75740 0.50560 0.81346 0.83723 0.83873 0.12962 0.07132 0.11466 1.17442 0.81423 0.74454 0.59758 0.79647 0.90018 0.88528 0.11689 0.17691 0.16174 1.17438 0.81417 0.74275 0.62411 0.83399 0.79577 0.96855 0.08469 0.08811 0.23798 0.50879 0.17127 0.51519 0.22410 0.51339 0.18692 0.51064 0.22531 0.51134 0.22317 0.50971 0.23463 0.51126 0.27039 0.51458 0.22096 0.50859 0.22638 0.51740 0.25861 0.51672 0.24855 0.51565 0.27899 0.51232 0.29699 0.51142 0.23318 0.47095 0.16524 0.47896 0.14318 0.48235 0.14776 0.47760 0.15298 0.47824 0.15350 0.47444 0.15913 0.47126 0.15016 0.48503 0.16793 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 S O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.125474 -0.241522 -0.233709 -0.439762 -0.458734 -0.475699 -0.459036 -0.452975 -0.409574 -0.484543 -0.434498 -0.478994 -0.081803 -0.395705 -0.161688 -0.195319 -0.149111 -0.091585 -0.113028 -0.043760 -0.056586 -0.368238 -0.364480 0.319939 0.260711 0.299696 0.264050 0.265497 0.255668 0.218349 0.264458 0.265029 0.223990 0.234738 0.205354 0.190691 0.255403 0.363815 0.377862 0.369889 0.369422 0.368259 0.366435 0.378581 0.347042 0.00000 -1.22154809e+00 -2.09181625e-01 7.05367832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1049 -0.5317 1.7929 3.6245 -159.6400 -146.5236 -152.6957 20.4786 -2.6327 2.4610 -6.6869 6.4295 0.2574 20.4786 -2.6327 2.4610 -61.3626 -9.3882 20.0757 52.2529 -0.0322 39.0555 -49.0687 -16.3086 16.9501 0.6715 -7612.6035 -2804.6724 -1097.0348 231.7254 110.6541 496.5667 51.3759 -37.2401 40.8997 -1576.9775 -1531.1573 -554.3443 57.7627 -21.3635 52.2829 0 -1619.1887951 9.006E-9 3.59E-5 -4.9715564,4.7802081,0.1913483,15.2253692,-1.957342,1.8297058 C01 [X(C12H22O10S1)] -1.2215481 -0.2091816 0.7053678 @ 0.000056329 0.000025316 -0.000038647 0.000011832 -0.000038489 -0.000031732 -0.000099272 -0.000014794 -0.000032100 0.000012032 0.000027994 0.000031385 -0.000014515 0.000033051 -0.000016442 0.000017472 -0.000009004 0.000007863 0.000028789 -0.000000646 0.000015004 -0.000017269 -0.000020653 0.000025081 0.000018529 0.000041831 0.000002270 0.000032463 0.000032308 -0.000047973 -0.000016697 -0.000059498 -0.000015941 -0.000047693 -0.000047193 -0.000043281 -0.000012494 0.000008927 -0.000010200 -0.000071386 0.000033179 0.000071185 0.000090440 -0.000077985 0.000014652 0.000002100 -0.000027186 -0.000016783 -0.000051903 -0.000009203 -0.000004609 -0.000008068 -0.000049562 -0.000005058 0.000132652 0.000137066 -0.000027414 0.000017945 -0.000006766 0.000023376 -0.000003684 -0.000006469 0.000105614 -0.000096650 -0.000082516 0.000032245 0.000012652 0.000022119 0.000007881 -0.000005908 0.000010539 0.000003120 0.000009301 0.000021321 0.000000602 -0.000003713 0.000003889 -0.000000383 0.000007070 -0.000005193 0.000021347 -0.000005943 0.000016663 -0.000022759 0.000016939 -0.000015454 0.000003812 -0.000001012 -0.000011364 0.000015015 0.000012138 0.000014995 -0.000010021 -0.000012545 -0.000019349 -0.000003836 -0.000015104 0.000006317 -0.000026912 0.000025284 0.000013698 0.000006117 0.000022863 0.000046506 -0.000023570 -0.000014339 -0.000027657 0.000006739 -0.000022187 -0.000021322 0.000008839 0.000013494 0.000028747 -0.000035267 0.000010374 -0.000008659 0.000028842 -0.000058390 0.000049016 -0.000010896 0.000005804 -0.000013231 0.000019263 0.000007276 -0.000035014 0.000007244 -0.000011967 0.000000255 -0.000061935 0.000059906 0.000016686 0.000024528 -0.000032942 0.000016788 0.000003734 336.18739999999985 AuxInfo=1/0/N:23,22,20,19,18,13,17,15,16,12,21,14,11,10,8,4,7,5,6,9,3,2,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s12;s7s15;s8s17;s3s13;s2s18;s3s9s16;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000072432 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O10S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.18739999999985 0 1 AuxInfo=1/0/N:23,22,20,19,18,13,17,15,16,12,21,14,11,10,8,4,7,5,6,9,3,2,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s12;s7s15;s8s17;s3s13;s2s18;s3s9s16;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30525.inp" -scrdir="/scratch/" chk=000072432-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 000072432 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 32 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000467 0.000100 0.073421 0.014874 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.932182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2466.4483016513 282 652 282 95 95 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 0 336.18739999999985 AuxInfo=1/0/N:23,22,20,19,18,13,17,15,16,12,21,14,11,10,8,4,7,5,6,9,3,2,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s12;s7s15;s8s17;s3s13;s2s18;s3s9s16;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821204 0.000000 4.005550 6.343472 0.000000 4.163036 5.136064 3.080300 0.000000 3.135794 3.772921 6.048796 5.787561 0.000000 4.161613 5.510823 2.872884 2.838652 6.941038 0.000000 4.665041 4.207321 8.379674 8.145043 2.885643 8.754558 0.000000 4.832960 3.736187 8.804984 8.536843 4.880114 8.353694 2.879560 0.000000 4.667584 6.972020 2.336048 4.692485 7.375685 2.745907 9.164949 8.939568 0.000000 3.307556 5.260579 3.790354 4.233115 2.915444 5.633493 5.701101 7.250576 5.658208 0.000000 4.751560 2.815427 7.811745 6.663974 6.474952 6.035448 6.205922 4.320459 7.689513 7.767440 0.000000 1.916028 3.483099 2.944507 2.445425 4.483633 2.481267 6.380267 6.404527 3.821144 3.682068 4.997896 0.000000 2.891305 4.413686 2.506545 1.471990 4.514916 3.037778 6.926365 7.486680 4.250690 2.939346 6.295792 1.548346 0.000000 1.918273 1.450558 5.416068 4.483137 2.521596 5.235133 3.833413 4.246303 6.383475 3.832206 4.164050 2.849405 3.478460 0.000000 2.859364 2.455770 6.404315 5.726569 1.469663 6.662836 2.478785 3.817943 7.481459 3.925060 5.135583 4.208430 4.599890 1.549581 0.000000 2.816051 4.647362 2.484663 3.102560 5.741044 1.489101 7.463779 7.155500 2.453709 4.636291 5.512979 1.544710 2.556486 4.205360 5.521221 0.000000 3.320257 2.894494 7.195041 6.906554 2.411358 7.343154 1.464143 2.471306 7.887842 4.963902 4.991141 5.012898 5.714542 2.529197 1.535205 6.074157 0.000000 3.933624 2.480929 7.929390 7.341639 3.786525 7.517821 2.398094 1.460936 8.368331 6.190573 3.855280 5.394146 6.336725 2.938112 2.523761 6.375788 1.537907 0.000000 3.504750 5.652511 1.489985 2.478634 4.930095 3.527952 7.500229 8.289607 3.708330 2.533605 7.561161 2.591772 1.546367 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6.236033 2.176381 3.815509 5.362224 3.708601 3.989724 4.088153 2.622184 3.104520 7.257054 0.000000 3.033848 5.705995 2.145326 4.443685 5.499932 3.383440 7.281877 7.382700 2.032345 4.012538 6.957472 2.905695 3.411086 4.884557 5.741772 2.194725 6.094378 6.786581 2.843079 6.068012 1.105808 2.934106 7.203407 3.921699 4.191164 5.089786 6.741472 2.478704 5.326670 7.681187 3.826834 5.286708 0.000000 4.507074 6.903267 2.918187 4.536972 4.898346 5.555607 7.541285 8.881450 4.867604 2.063025 9.110380 4.406985 3.503033 5.562865 5.876826 4.767130 6.762054 7.949893 2.176787 7.690226 3.846068 1.102121 9.051813 5.407153 3.602618 5.324192 6.636129 5.577670 6.305421 8.554878 2.340984 7.314917 3.633037 0.000000 3.102404 5.796614 2.582584 4.491670 4.216701 4.782869 6.498055 7.451780 3.921973 2.127367 7.793664 3.417724 3.170497 4.558320 4.968066 3.640883 5.574693 6.670017 2.201900 6.347381 2.772621 1.107940 7.719605 4.489570 3.459986 4.627631 5.912566 4.208574 4.937384 7.425802 3.053965 5.815575 2.184863 1.786311 0.000000 5.272761 2.664959 8.853385 7.515610 5.888090 7.552749 5.030537 3.391614 9.128331 7.858140 2.134179 5.945135 6.995082 4.031893 4.421723 6.850852 4.167130 2.791605 8.281530 2.171853 8.127073 8.466848 1.111159 5.214987 6.728985 4.578157 4.250614 6.451355 4.764125 2.541158 9.078906 3.094182 8.021588 9.543324 8.342465 0.000000 5.258889 3.373275 8.893723 8.119284 6.353052 7.571839 5.181110 2.707794 8.752969 8.237650 2.064260 6.157827 7.452406 4.600916 4.992954 6.737922 4.280315 2.844099 8.561552 2.160052 7.918322 8.656103 1.100274 5.596115 7.381092 5.403155 5.167950 6.083323 4.515757 3.149920 9.490284 2.503925 7.684946 9.744139 8.303133 1.802072 0.000000 4.431999 5.574893 2.772218 0.998274 6.471064 2.039459 8.723988 8.879073 4.030848 4.833893 6.759660 2.562234 2.002970 5.037438 6.368957 2.684814 7.418701 7.781119 2.695670 6.715352 3.265933 4.214911 7.422077 2.737929 2.872205 4.407208 6.861417 3.690989 7.239405 8.242278 2.779961 6.472741 4.187140 4.840762 4.665648 7.866647 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8.022471 4.759406 7.149267 7.023815 6.107633 5.909384 6.077210 8.741691 3.170609 9.147161 0.000000 5.373779 4.452097 9.330652 9.156379 4.901763 9.117850 2.436472 0.992410 9.562936 7.448474 5.287182 7.060559 8.033350 4.763037 4.022834 7.861252 2.564923 1.996029 8.744725 3.268773 8.527005 8.189615 3.933621 6.966911 7.690411 5.781997 4.285628 7.385296 2.823354 2.423733 9.697357 3.508269 7.891753 9.120113 7.749080 4.173774 3.637246 9.552731 5.724192 9.064442 3.307692 0.000000 5.150464 7.205421 2.541184 4.425920 7.905602 2.273034 9.765024 9.466606 0.994880 6.135492 7.773324 3.964698 4.306682 6.709459 7.928717 2.560793 8.437052 8.825319 3.921245 7.741652 1.961924 4.895693 8.498976 4.607186 5.395239 6.632522 8.781286 2.958894 7.799305 9.640116 4.417299 7.001222 2.853077 5.353131 4.605592 9.315435 9.036249 3.615516 8.201291 2.974769 9.749610 10.145223 0.000000 2.555705 4.490277 4.105814 4.467713 2.111820 5.585727 4.787348 6.260456 5.676223 0.997897 7.011032 3.388651 3.060794 3.056801 3.057292 4.425533 3.993365 5.233851 2.986152 5.203457 4.299982 2.019825 6.646978 4.129342 2.611856 3.076936 3.865383 4.943829 3.727792 5.767366 3.696840 5.033102 3.860938 2.841007 2.241373 7.031681 7.337077 5.043236 2.240616 6.198667 4.372177 6.459100 6.212039 0.000000 4.377879 2.370609 7.223315 5.804725 6.117653 5.423523 6.254952 4.788654 7.308679 7.206890 0.992060 4.354852 5.545526 3.672403 4.818873 5.004575 4.974985 4.035318 6.896637 2.594443 6.458392 7.456526 1.994374 3.447601 5.595720 3.964077 4.966278 4.616556 5.220569 4.258927 7.663937 2.917791 6.611995 8.544812 7.356220 2.416589 2.875812 5.945884 6.534178 4.873578 6.942493 5.717478 7.324226 6.526525 0.000000 C12H22O10S 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 0 336.18739999999985 AuxInfo=1/0/N:23,22,20,19,18,13,17,15,16,12,21,14,11,10,8,4,7,5,6,9,3,2,1/rA:45SOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s12;s7s15;s8s17;s3s13;s2s18;s3s9s16;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3592867 0.1490940 0.1234803 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= 17391 NPrTT= 87284 LenC2= 14992 LenP2D= 45992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.78D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1618.78399256575 -1618.72504641196 0.058946153790 -1619.14838678753 -0.423340375571 -1619.17415590907 -0.025769121538 -1619.18745376834 -0.013297859280 -1619.18920210171 -0.001748333364 -1619.18927606442 -0.000073962708 -1619.18929651476 -0.000020450339 -1619.18898155962 0.000314955140 -1619.18898274112 -0.000001181503 -1619.18898288896 -0.000000147843 -1619.18898325070 -0.000000361743 -1619.18898326681 -0.000000016102 -1619.18898326840 -0.000000001591 -1619.18898326851 -0.000000000112 -1619.18898326854 -0.000000000031 -1619.18898327 16 1.612719182880e+03 -8.744477739431e+03 3.046121271632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490370. 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= 39903 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= 1.78D-14 1.00D-09 XBig12= 2.18D+02 2.97D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 4.43D+01 6.88D-01. 135 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.50D-01 2.98D-02. 135 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.16D-05 4.59D-04. 96 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 7.82D-09 5.29D-06. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 6.28D-13 8.95D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.61D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 643 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.580 5.767 180.962 3.855 -1.722 146.596 326.707 17.806 289.372 7.508 -1.046 283.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5289.600S Wed Jun 7 19:29:33 2017 -88.11093 -18.81393 -18.81362 -18.80993 -18.79087 -18.77901 -18.77580 -18.77428 -18.76463 -18.75835 -18.75355 -10.01635 -10.01340 -10.00038 -9.99114 -9.98364 -9.97981 -9.97527 -9.96764 -9.96513 -9.95653 -9.95381 -9.94628 -7.71197 -5.73492 -5.73065 -5.72143 -0.99284 -0.99102 -0.97885 -0.96308 -0.96162 -0.94305 -0.93577 -0.93196 -0.92125 -0.91336 -0.77504 -0.74987 -0.73954 -0.70507 -0.68229 -0.64671 -0.63210 -0.60888 -0.59650 -0.58212 -0.58018 -0.54197 -0.52781 -0.51895 -0.50264 -0.49951 -0.48875 -0.48562 -0.46608 -0.46397 -0.45719 -0.44651 -0.44457 -0.43126 -0.42682 -0.42385 -0.41443 -0.40903 -0.40106 -0.39114 -0.38709 -0.37905 -0.37533 -0.37185 -0.35502 -0.34728 -0.34268 -0.33864 -0.33812 -0.32097 -0.31156 -0.30675 -0.30261 -0.29296 -0.28483 -0.28245 -0.28125 -0.27184 -0.26342 -0.25866 -0.25056 -0.24907 -0.24142 -0.24018 -0.23633 -0.22738 -0.22004 -0.20435 -0.04143 -0.03343 -0.02283 0.00857 0.01222 0.03214 0.03977 0.04601 0.04868 0.06168 0.07000 0.07464 0.08046 0.08386 0.09156 0.09458 0.09575 0.10419 0.10867 0.11329 0.11561 0.11896 0.12179 0.12560 0.12743 0.14135 0.14845 0.14889 0.15302 0.15632 0.15688 0.16743 0.17212 0.17681 0.18161 0.19301 0.19557 0.20261 0.21213 0.21792 0.22063 0.22373 0.22933 0.23575 0.24593 0.25555 0.28900 0.29330 0.30007 0.30243 0.30675 0.31566 0.32039 0.33030 0.34235 0.34857 0.35294 0.35867 0.36294 0.36992 0.37627 0.38400 0.38502 0.38831 0.39100 0.40175 0.40702 0.41628 0.43041 0.43654 0.44164 0.44483 0.45638 0.46771 0.47175 0.47992 0.50346 0.51167 0.52481 0.52986 0.53121 0.57236 0.59547 0.59730 0.62548 0.63260 0.63594 0.64717 0.65371 0.66450 0.67072 0.68229 0.69907 0.72078 0.74726 0.76111 0.77229 0.78016 0.79012 0.80184 0.81011 0.81782 0.82527 0.83294 0.84158 0.85383 0.85890 0.87140 0.87797 0.87933 0.88385 0.89479 0.90148 0.91186 0.92138 0.93900 0.94167 0.96199 0.96854 0.98328 0.98781 0.99552 1.00445 1.01352 1.01808 1.03025 1.04668 1.04751 1.05945 1.06323 1.07562 1.10086 1.11195 1.12574 1.13929 1.14602 1.15897 1.17119 1.18337 1.20037 1.20848 1.24136 1.24971 1.26266 1.28814 1.30077 1.35868 1.38738 1.45131 1.46237 1.60672 1.63420 1.66830 1.70390 1.71693 1.72673 1.73120 1.76490 1.76615 1.86920 5.15504 5.23694 5.34682 7.48179 22.37567 22.38571 22.48788 22.50745 22.53419 22.54224 22.59262 22.59908 22.60580 22.62256 22.64063 22.64981 41.43955 41.46462 41.48416 41.50113 41.50429 41.51125 41.51991 41.53073 41.53947 41.57718 191.73257 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 S O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.125423 -0.241474 -0.233517 -0.439738 -0.458749 -0.475615 -0.459053 -0.452986 -0.409581 -0.484527 -0.434512 -0.478627 -0.081967 -0.395839 -0.161605 -0.195629 -0.149099 -0.091604 -0.113239 -0.043810 -0.056709 -0.368164 -0.364450 0.319893 0.260718 0.299702 0.264048 0.265532 0.255670 0.218379 0.264488 0.265060 0.224093 0.234731 0.205353 0.190685 0.255390 0.363837 0.377860 0.369874 0.369423 0.368257 0.366432 0.378595 0.347050 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 S O O O O O O O O O O C C C C C C C C C C C C 0.125423 -0.241474 -0.233517 -0.075901 -0.080890 -0.105741 -0.089630 -0.084729 -0.043149 -0.105931 -0.087462 -0.158734 0.178752 -0.096137 0.102443 0.069903 0.106571 0.126775 0.151250 0.221250 0.167384 0.071919 0.081625 0.00000 -1.20335136e+00 -2.61262713e-01 7.18577265e-01 2.20580202e+02 5.76720297e+00 1.80962487e+02 3.85475692e+00 -1.72219834e+00 1.46596444e+02 -5.5390 0.0007 0.0012 0.0017 4.0938 13.7170 33.3013 34.9883 44.4906 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 30.0472 34.5887 44.1470 67.7137 86.1955 88.8870 101.5654 109.2715 114.8812 135.4934 152.3315 161.4100 177.2963 193.6722 204.6535 215.8433 220.4187 242.4476 247.4118 263.3958 292.4334 300.0209 311.6504 328.3975 343.0621 348.6081 356.1557 382.7719 384.8149 395.9910 406.0593 420.7612 429.9193 441.0404 470.6305 492.4353 508.3511 511.1483 532.6764 550.6098 556.3456 559.4993 563.6194 586.1325 602.2689 660.3901 724.5466 744.8333 775.4832 795.9712 804.1111 826.6885 878.0701 938.3376 950.4857 953.4106 958.1512 964.9524 971.4471 988.2982 993.3812 1009.2704 1018.0959 1019.7911 1028.5390 1038.4890 1047.0624 1062.4664 1066.8906 1074.5296 1086.4436 1110.7905 1139.3648 1159.2961 1171.8728 1182.1497 1185.1426 1192.5908 1205.8604 1215.0676 1221.6471 1226.0659 1270.4398 1276.5734 1280.4145 1285.8789 1293.4468 1296.0700 1303.3303 1311.9197 1313.5314 1316.0969 1327.4874 1335.4831 1340.8575 1346.6628 1363.5662 1369.9261 1377.7363 1378.8483 1380.7347 1390.9396 1394.3919 1398.8774 1419.3107 1462.9466 1466.6654 2954.5878 2963.4985 2972.7870 2992.9879 2994.6951 3016.2664 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