Gaussian 09 GINC-KIMIK2024 CBGUSER 000289450 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.09539999999976 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,21,19,20,10,11,17,18,12,13,15,16,14,1,3,2/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,17.3,18.3,20.1/rA:48BrOO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s2;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8895.inp" -scrdir="/scratch/" chk=000289450.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289450 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 79 16 16 12 12 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 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 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 14 15 14 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 16 42 43 17 18 19 44 20 45 21 46 21 47 48 1.9732 1.3794 1.4611 1.2085 1.5347 1.5345 1.1072 1.1073 1.5346 1.1073 1.1073 1.5347 1.1076 1.1074 1.5345 1.1075 1.1075 1.5332 1.1074 1.1075 1.5365 1.1074 1.1074 1.5326 1.1083 1.1106 1.5203 1.1097 1.1097 1.502 1.113 1.1119 1.1032 1.1032 1.5027 1.1072 1.1059 1.4031 1.4017 1.3966 1.0942 1.3982 1.0886 1.3992 1.0889 1.3983 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 1 1 1 11 11 40 2 2 3 2 2 2 16 16 42 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 15 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 11 40 41 40 41 41 3 12 12 16 42 43 42 43 43 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 118.2216 111.3625 109.8776 109.8648 109.9027 109.8906 105.7926 111.3666 109.858 109.846 109.9183 109.9157 105.7856 111.3756 109.8805 109.8823 109.8785 109.9268 105.744 111.3555 109.8616 109.8653 109.9202 109.9265 105.7607 111.1424 109.8609 109.801 110.0474 110.0175 105.8359 111.1275 109.81 109.816 110.0166 110.0158 105.9236 111.2171 110.1793 110.3207 109.8452 109.5875 105.5364 110.6258 109.9305 109.9297 110.405 110.4088 105.4188 110.9833 110.745 111.0055 108.3045 110.4172 105.2032 110.7125 106.3634 106.3642 112.2492 112.246 108.5658 121.877 108.1235 129.9996 109.5537 109.0451 101.3341 112.5008 113.6313 110.1376 119.7983 120.3186 119.883 119.9777 119.6505 120.3691 119.9211 120.2356 119.8427 120.109 119.8575 120.0334 120.1431 119.8551 120.0017 119.9639 120.0074 120.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 38 38 39 39 2 2 42 42 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 12 16 42 43 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 1 40 41 1 40 41 1 40 41 2 3 2 3 2 3 17 18 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48 3.3921 -176.6351 85.8705 -37.6506 -153.7959 179.9948 57.9725 -57.9945 57.9817 -64.0406 179.9923 -58.0161 179.9617 63.9946 179.9429 57.9495 -58.0013 -58.0584 179.9481 63.9974 57.9688 -64.0246 -179.9754 179.968 57.9483 -58.0019 -58.0447 179.9356 63.9854 57.9976 -64.022 -179.9722 -179.937 58.0256 -57.9781 -57.9424 -179.9798 64.0164 58.033 -64.0044 179.9919 179.9573 -58.0888 58.0003 -58.057 63.8969 179.986 57.9626 179.9166 -63.9944 -179.7714 -57.7216 58.4083 -57.8424 64.2074 -179.6627 58.3957 -179.5544 -63.4246 179.9751 57.784 -57.8295 58.1415 -64.0496 -179.6631 -58.1841 179.6248 64.0113 -175.4877 -55.1589 61.317 62.2688 -177.4024 -60.9265 -53.242 67.0869 -176.4372 179.963 61.2704 -61.3454 -58.1242 -176.8168 60.5673 58.0487 -60.6439 176.7403 -146.8299 33.14 91.4036 -88.6266 -23.2968 156.673 -82.6659 97.4338 38.7965 -141.1037 164.8114 -15.0889 -179.4597 1.1329 0.441 -178.9664 179.3719 -0.9038 -0.5283 179.196 -0.0588 179.965 179.3443 -0.632 0.2342 -179.879 -179.4912 0.3957 -0.2363 179.8617 179.7399 -0.1622 0.1485 -179.9495 -179.7382 0.1638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 288 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 48 48 48 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= 16110 NPrTT= 79510 LenC2= 11232 LenP2D= 34424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 9.92D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00285 0.00293 0.00308 0.00310 0.00319 0.00328 0.00359 0.00425 0.00498 0.00769 0.00969 0.01538 0.02061 0.02084 0.02099 0.02105 0.02108 0.02111 0.02112 0.02119 0.02565 0.03422 0.03434 0.03439 0.03455 0.03495 0.03536 0.03654 0.03709 0.03777 0.04469 0.04683 0.04776 0.04777 0.04782 0.04785 0.04801 0.04807 0.04852 0.05090 0.05353 0.05603 0.06644 0.07233 0.08090 0.08235 0.08260 0.08372 0.08391 0.08392 0.08400 0.08420 0.09639 0.11700 0.12042 0.12155 0.12168 0.12246 0.12255 0.12266 0.12288 0.12428 0.13217 0.14017 0.14465 0.15982 0.15984 0.15999 0.16000 0.16002 0.16012 0.16063 0.21522 0.21841 0.21900 0.21905 0.21909 0.21915 0.21983 0.21999 0.22052 0.22064 0.22204 0.22473 0.23260 0.23501 0.24266 0.24668 0.25542 0.27835 0.28858 0.28995 0.29001 0.29006 0.29012 0.29108 0.29178 0.30319 0.31452 0.31953 0.32319 0.32403 0.32531 0.32615 0.32636 0.32677 0.32795 0.32856 0.32865 0.32870 0.32873 0.32875 0.32876 0.32882 0.32886 0.32890 0.32894 0.32939 0.32958 0.33111 0.33242 0.33334 0.34288 0.34446 0.34953 0.34980 0.34989 0.35519 0.37466 0.41716 0.41821 0.45209 0.45773 0.45930 0.48363 0.50277 0.87648 RFO step: Lambda=-7.03552178D-08. 1 2 3 0.00148594 0.00000125 0.00000000 0.00000072 0.00000001 0.00000001 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 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 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 3.85502 2.64456 2.85758 2.36951 2.92049 2.92040 2.09800 2.09774 2.92024 2.09761 2.09778 2.92021 2.09747 2.09741 2.92244 2.09688 2.09709 2.91816 2.09799 2.09837 2.93194 2.09697 2.09689 2.91944 2.09415 2.09058 2.88923 2.09085 2.09097 2.87164 2.09772 2.08603 2.08121 2.08125 2.85747 2.08532 2.08090 2.68255 2.67953 2.66905 2.07101 2.66959 2.07312 2.67399 2.07062 2.67292 2.07065 2.07101 2.03201 1.97696 1.90714 1.90713 1.90817 1.90581 1.85464 1.97399 1.90751 1.90661 1.90883 1.90796 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0.00068 0.00072 0.00069 0.00073 0.00059 0.00063 -0.00206 -0.00185 -0.00175 -0.00154 -0.00210 -0.00189 0.00032 0.00046 0.00011 0.00025 -0.00024 -0.00029 -0.00003 -0.00008 -0.00007 -0.00004 -0.00021 -0.00018 -0.00008 -0.00002 -0.00003 0.00003 -0.00005 -0.00007 -0.00008 -0.00010 0.00013 0.00014 0.00006 0.00007 3.85504 2.64486 2.85722 2.36959 2.92050 2.92038 2.09799 2.09773 2.92023 2.09760 2.09778 2.92022 2.09746 2.09742 2.92247 2.09688 2.09708 2.91818 2.09799 2.09836 2.93190 2.09697 2.09688 2.91941 2.09414 2.09056 2.88933 2.09084 2.09095 2.87156 2.09771 2.08602 2.08120 2.08124 2.85755 2.08534 2.08092 2.68247 2.67961 2.66907 2.07100 2.66954 2.07313 2.67394 2.07062 2.67295 2.07064 2.07100 2.03188 1.97696 1.90717 1.90710 1.90821 1.90579 1.85462 1.97396 1.90753 1.90660 1.90891 1.90789 1.85517 1.97476 1.90728 1.90883 1.90639 1.90796 1.85478 1.97401 1.90747 1.90868 1.90720 1.90663 1.85613 1.97120 1.90649 1.90607 1.91530 1.90602 1.85514 1.95856 1.90679 1.90715 1.91446 1.91463 1.85958 1.95851 1.91406 1.92102 1.90946 1.90073 1.85724 1.94048 1.91344 1.91375 1.91460 1.91338 1.86673 1.97122 1.90817 1.95260 1.86356 1.90439 1.85839 1.94480 1.82182 1.82173 1.96893 1.96995 1.92547 2.15190 1.93147 2.19971 1.94182 1.87909 1.79381 1.95275 1.95472 1.93418 2.10254 2.10081 2.07983 2.09977 2.07943 2.10392 2.10436 2.08575 2.09307 2.09761 2.09155 2.09402 2.09367 2.09431 2.09519 2.09111 2.09652 2.09555 0.05067 -3.07669 1.59632 -0.54923 -2.59208 -3.12052 1.03163 -0.99146 1.03075 -1.10029 -3.12337 -0.99175 -3.12279 1.13731 -3.12776 1.02726 -0.99645 -0.99642 -3.12459 1.13489 1.02593 -1.10224 -3.12595 -3.13606 1.01829 -1.00707 -1.00579 -3.13463 1.12320 1.01878 -1.11005 -3.13541 -3.09580 1.05078 -0.97138 -0.96714 -3.10373 1.15729 1.05559 -1.08100 -3.10316 -3.13400 -1.00676 1.02150 -1.00500 1.12223 -3.13270 1.01905 -3.13690 -1.10864 -3.10340 -0.97746 1.06009 -0.97173 1.15420 -3.09143 1.05534 -3.10192 -1.06436 -3.13751 1.02565 -1.01881 1.02282 -1.09721 3.14152 -1.01409 -3.13411 1.10461 -2.98103 -0.90890 1.14525 1.17359 -3.03746 -0.98330 -0.84975 1.22239 -3.00664 3.13912 1.09644 -1.10084 -1.02472 -3.06740 1.01850 1.02020 -1.02247 3.06343 -2.58645 0.56985 1.59886 -1.52802 -0.40317 2.75313 -1.54971 1.59220 0.55295 -2.58832 2.73682 -0.40445 3.13720 0.00761 -0.00472 -3.13430 -3.13790 0.00028 0.00401 -3.14100 0.00312 3.14121 3.13254 -0.01256 -0.00169 -3.13988 -3.13986 0.00515 -0.00075 3.13843 -3.13884 0.00034 0.00004 -3.13914 3.13822 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000012 0.007876 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.404122e-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 R47 R48 1 2 2 3 4 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 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 14 15 14 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 16 42 43 17 18 19 44 20 45 21 46 21 47 48 2.04 1.3994 1.5122 1.2539 1.5455 1.5454 1.1102 1.1101 1.5453 1.11 1.1101 1.5453 1.1099 1.1099 1.5465 1.1096 1.1097 1.5442 1.1102 1.1104 1.5515 1.1097 1.1096 1.5449 1.1082 1.1063 1.5289 1.1064 1.1065 1.5196 1.1101 1.1039 1.1013 1.1014 1.5121 1.1035 1.1012 1.4195 1.4179 1.4124 1.0959 1.4127 1.0971 1.415 1.0957 1.4144 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 1 1 1 11 11 40 2 2 3 2 2 2 16 16 42 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 15 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 11 40 41 40 41 41 3 12 12 16 42 43 42 43 43 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 116.4257 113.2715 109.2708 109.2705 109.3299 109.1951 106.2632 113.101 109.2925 109.2407 109.3679 109.318 106.2933 113.145 109.2827 109.3631 109.2283 109.3196 106.2707 113.1025 109.2926 109.3564 109.2757 109.2417 106.3481 112.9416 109.2336 109.2097 109.7383 109.2074 106.2913 112.2175 109.2533 109.2716 109.6915 109.6976 106.5455 112.2208 109.6669 110.0663 109.4014 108.9017 106.4107 111.1857 109.6318 109.6451 109.7007 109.6316 106.9508 112.9444 109.3291 111.8782 106.7752 109.115 106.4719 111.4305 104.3834 104.3777 112.8122 112.8713 110.3165 123.3041 110.665 126.0253 111.2398 107.6557 102.7793 111.8922 112.0082 110.8244 120.4538 120.3783 119.1679 120.3077 119.1428 120.546 120.5684 119.5078 119.9235 120.1828 119.8387 119.9781 119.9601 119.9956 120.0439 119.8125 120.1221 120.0652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 38 38 39 39 2 2 42 42 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 12 16 42 43 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 1 40 41 1 40 41 1 40 41 2 3 2 3 2 3 17 18 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 2.8907 -176.2958 91.5047 -31.419 -148.4676 -178.8491 59.0568 -56.8565 59.0051 -63.089 -179.0022 -56.8767 -178.9708 65.116 -179.198 58.8642 -57.085 -57.0852 -179.023 65.0278 58.7874 -63.1503 -179.0995 -179.6921 58.331 -57.7128 -57.6402 -179.6171 64.339 58.3586 -63.6183 -179.6622 -177.3843 60.1979 -55.6629 -55.416 -177.8338 66.3054 60.4783 -61.9395 -177.8002 -179.6204 -57.7361 58.4749 -57.634 64.2503 -179.5388 58.3361 -179.7796 -63.5686 -177.8112 -56.0037 60.7376 -55.6762 66.1313 -177.1274 60.4661 -177.7264 -60.9851 -179.7778 58.7482 -58.3818 58.5881 -62.8858 179.9842 -58.1163 -179.5903 63.2798 -170.7407 -52.0145 65.6734 67.3005 -173.9734 -56.2855 -48.6245 70.1016 -172.2105 179.8525 62.8133 -63.0769 -58.7138 -175.753 58.3568 58.4485 -58.5907 175.5191 -148.232 32.6088 91.5683 -87.5909 -23.134 157.7068 -88.6738 91.3325 31.782 -148.2117 156.9285 -23.0652 179.7297 0.4099 -0.2765 -179.5963 -179.7745 0.0327 0.2317 -179.9611 0.1827 179.9802 179.4929 -0.7095 -0.0922 -179.9007 -179.8986 0.2929 -0.0402 179.8225 -179.8375 0.0252 -0.0051 -179.8679 179.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 328.09539999999976 AuxInfo=1/0/N:4,5,6,7,8,9,21,19,20,10,11,17,18,12,13,15,16,14,1,3,2/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,17.3,18.3,20.1/rA:48BrOO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s2;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.268824 0.000000 14.588452 2.263596 0.000000 7.946767 7.335231 6.778556 0.000000 6.768332 8.616440 7.836390 1.534693 0.000000 9.277832 6.099498 5.349262 1.534542 2.534924 0.000000 5.413631 9.862670 9.228796 2.535041 1.534609 3.899594 0.000000 10.480940 4.815831 4.424471 2.535149 3.899829 1.534725 5.070189 0.000000 4.289119 11.141338 10.346437 3.899467 2.534678 5.069602 1.534457 6.396154 0.000000 11.794236 3.613426 2.946481 3.896205 5.065417 2.530496 6.392356 1.533177 7.600094 0.000000 2.885586 12.391054 11.713929 5.067811 3.898812 6.394786 2.532774 7.602959 1.536480 8.908817 0.000000 13.010337 2.334070 2.459696 5.065002 6.390333 3.893216 7.600041 2.529860 8.908601 1.532585 10.132813 0.000000 1.973170 13.648575 12.845359 6.374355 5.048193 7.583117 3.877809 8.892784 2.513516 10.113609 1.520291 11.412785 0.000000 14.282972 1.379406 1.208486 6.355781 7.564613 5.030097 8.873828 3.859831 10.099080 2.500721 11.397599 1.502038 12.612472 0.000000 16.623418 1.461057 2.721924 8.695655 9.917635 7.388640 11.216489 6.186414 12.448827 4.870586 13.740650 3.715300 14.960033 2.437937 0.000000 17.357641 2.421244 3.301291 9.420129 10.689230 8.163329 11.949344 6.894956 13.218316 5.649994 14.478492 4.386516 15.727982 3.174828 1.502695 0.000000 17.277356 3.190711 3.101677 9.427409 10.622356 8.139137 11.911903 6.978870 13.125018 5.704730 14.412204 4.629487 15.617060 3.385123 2.514431 1.403104 0.000000 18.258809 3.328180 4.631574 10.338733 11.685518 9.182005 12.867015 7.814671 14.199931 6.707307 15.394994 5.307756 16.699124 4.312395 2.519795 1.401684 2.427585 0.000000 18.108963 4.436421 4.344630 10.354115 11.564762 9.140164 12.799914 7.963718 14.028040 6.799454 15.272876 5.705794 16.492148 4.619460 3.798439 2.424328 1.396581 2.799307 0.000000 19.047704 4.537527 5.540146 11.190447 12.548211 10.079905 13.693366 8.705833 15.038404 7.660025 16.203630 6.269263 17.520094 5.336378 3.802831 2.423830 2.798226 1.398226 2.422308 0.000000 18.978323 4.990557 5.424690 11.199756 12.494396 10.063069 13.664128 8.775233 14.959800 7.702631 16.148011 6.443675 17.424085 5.465243 4.302241 2.799587 2.422578 2.423620 1.399236 1.398315 0.000000 8.001899 7.368997 7.138114 1.107238 2.176419 2.176608 2.766037 2.767149 4.193742 4.192373 5.186263 5.185646 6.558140 6.555203 8.773042 9.568379 9.731698 10.395827 10.696347 11.304727 11.446101 0.000000 8.002316 7.513076 6.963348 1.107297 2.176300 2.176498 2.766136 2.766273 4.193393 4.191061 5.186448 5.186105 6.557853 6.525308 8.890041 9.454222 9.387234 10.312123 10.192470 11.050341 10.996977 1.766191 0.000000 6.966943 8.671944 7.903691 2.176184 1.107259 2.765549 2.176884 4.193770 2.766800 5.184240 4.194681 6.572440 5.169406 7.657665 9.926714 10.826522 10.825273 11.861637 11.860021 12.812891 12.814298 2.539910 3.093365 0.000000 6.967378 8.794670 7.746335 2.176077 1.107321 2.765563 2.176897 4.193108 2.766408 5.183223 4.194863 6.572742 5.169126 7.632112 10.030274 10.725745 10.516715 11.788263 11.407660 12.588919 12.414709 3.093375 2.539297 1.766146 0.000000 9.423104 6.350414 5.218003 2.176603 2.765816 1.107611 4.193670 2.176739 5.188493 2.760727 6.578683 4.187788 7.663154 5.132745 7.540680 8.212718 8.002404 9.314089 8.942219 10.132255 9.965666 3.094056 2.540410 3.088237 2.533629 0.000000 9.423108 6.178723 5.448553 2.176454 2.766163 1.107381 4.193828 2.177186 5.189140 2.762109 6.578860 4.186589 7.663801 5.170140 7.401865 8.343320 8.403282 9.406093 9.511997 10.408502 10.458581 2.540281 3.093813 2.534121 3.088983 1.765989 0.000000 5.495996 9.994658 9.364642 2.765606 2.176340 4.193345 1.107505 5.188708 2.176959 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5.072202 14.099263 14.423649 4.592272 5.279613 15.606481 15.306310 2.519122 3.767351 0.000000 18.733907 3.436101 5.264694 10.683007 12.079775 9.548168 13.247305 8.126839 14.627297 7.061946 15.807383 5.605395 17.145356 4.691329 2.745344 2.178633 3.440655 1.097050 3.920486 2.178396 3.441698 10.626416 10.705854 12.214106 12.269993 9.787140 9.717057 13.262649 13.205746 8.047840 8.163198 14.785549 14.738737 7.292373 7.363691 15.821316 15.774082 5.661690 5.429440 17.320257 17.367814 3.730510 2.460426 4.341167 0.000000 18.566994 5.384906 5.018346 10.867371 12.081857 9.719041 13.265063 8.570624 14.511264 7.481140 15.712750 6.495076 16.946698 5.430592 4.719621 3.447461 2.176131 3.919159 1.095725 3.441332 2.179980 11.278253 10.577151 12.492552 11.847734 9.419685 10.212282 13.018669 13.604218 9.092262 8.229343 14.319076 14.858840 8.076931 7.055231 15.503451 16.000270 6.133838 7.148189 17.329004 16.867574 4.813685 5.570090 2.514611 5.016208 0.000000 20.094015 5.411219 6.763251 12.161083 13.599416 11.125441 14.681711 9.667808 16.103051 8.712889 17.209004 7.243987 18.587849 6.386003 4.719503 3.449535 3.924066 2.178086 3.441880 1.095738 2.180192 12.177737 11.981231 13.894750 13.711604 11.256111 11.483312 14.529564 14.696633 9.694358 9.449009 16.199888 16.353673 9.164941 8.845041 17.080629 17.222704 6.967010 7.254134 18.882813 18.754832 5.543679 4.780255 5.019939 2.507746 4.347927 0.000000 20.016697 6.157391 6.671321 12.243423 13.601370 11.200539 14.690409 9.858862 16.051261 8.887922 17.166113 7.608301 18.497141 6.674930 5.448217 3.936111 3.443842 3.441333 2.181696 2.180578 1.095929 12.468499 11.924305 14.019485 13.525537 11.099431 11.698113 14.419019 14.878054 10.147006 9.478258 15.989669 16.409125 9.490617 8.719989 16.934353 17.327317 7.165054 7.966548 18.887786 18.525625 5.950243 5.948714 4.353680 4.347329 2.512499 2.512091 0.000000 1.0978229 0.0278927 0.0276818 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= 242 243 243 244 244 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16110 NPrTT= 79510 LenC2= 11048 LenP2D= 33895. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 1.11D-03 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 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= 239 239 239 240 240 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -864.326323052758 -864.398304952744 -0.071981899986 -864.674022238879 -0.275717286135 -863.444303120752 1.229719118127 -864.653801207194 -1.209498086442 -864.798588716313 -0.144787509118 -864.799438321971 -0.000849605658 -864.799820229106 -0.000381907134 -864.799855868287 -0.000035639182 -864.799857126854 -0.000001258566 -864.799857297560 -0.000000170706 -864.799857325990 -0.000000028431 -864.799857328218 -0.000000002227 -864.799857328366 -0.000000000149 -864.799857328343 0.000000000023 -864.799857328 15 8.522248094929e+02 -4.879304528041e+03 1.725958693162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=630765551. IVT= 232501 IEndB= 232501 NGot= 939524096 MDV= 318168961 LenX= 318168961 LenY= 318098295 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.94451303e-01 -7.93366463e-03 -2.94712778e-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 35 8 8 6 6 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 0.016172158 0.008572667 -0.001393900 0.006941395 0.012803178 -0.017941398 -0.001475843 -0.043860164 0.052755829 0.000127904 -0.005642774 0.002050950 0.000320766 0.005409591 -0.001850880 -0.000105142 0.005426150 -0.001861107 0.000208092 -0.004074832 0.001514489 -0.000740612 -0.005282631 0.001326204 0.001445255 0.001681825 -0.000463251 0.000452226 0.001529379 0.004264883 -0.000356123 0.004335181 -0.001531912 0.007359506 0.003847150 -0.001122800 -0.007516590 -0.010136618 0.002765067 0.005103578 0.038327111 -0.044024653 -0.007991839 -0.008380638 -0.007598235 0.001097334 -0.009172162 -0.008432593 0.005760598 -0.007650225 0.007337800 -0.001420683 0.001466762 -0.005108869 0.001193147 -0.000451933 0.009600671 -0.006375791 0.007447493 -0.004706803 -0.006244812 0.005682160 0.006544849 0.000165920 -0.000703379 -0.001832076 -0.000157725 0.000520433 0.001850401 0.000117334 -0.000524726 -0.001876230 -0.000192959 0.000743490 0.001752051 -0.000284559 0.000853287 0.001475207 0.000072598 -0.000410117 -0.001841044 -0.000033907 0.000243809 0.001751370 0.000253986 -0.000868395 -0.001545866 0.000383912 -0.000507728 -0.001821015 -0.000289161 0.000497567 0.001856338 -0.000565372 0.000569662 0.001643804 -0.000279219 -0.000581507 -0.001730863 0.000197180 0.000798927 -0.001176492 0.000140158 0.001693940 -0.001800660 0.000790949 -0.002322021 0.000858360 0.000776872 -0.002303308 0.000927587 0.000640826 -0.003026982 0.001069445 -0.002686813 -0.003265298 0.004659914 0.000194453 0.001203032 -0.000753857 0.000172964 0.001399013 -0.000127751 -0.000953163 0.001253752 0.000443396 -0.005320503 -0.001394233 0.004191987 -0.000584569 -0.000897620 -0.000498505 -0.000067908 -0.000356914 -0.005463874 0.000156284 -0.000547092 0.004659490 -0.003406509 0.003296577 -0.001764337 -0.003195590 0.002759155 0.002968876 0.052755829 0.008568812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.811772113679 -864.811826074974 -0.000053961295 -864.811825118688 0.000000956285 -864.811826351638 -0.000001232949 -864.811826365376 -0.000000013739 -864.811826372714 -0.000000007338 -864.811826372812 -0.000000000097 -864.811826372838 -0.000000000026 -864.811826373 8 8.513820169322e+02 -4.830192862890e+03 1.701908851273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=630765551. IVT= 232501 IEndB= 232501 NGot= 939524096 MDV= 318168961 LenX= 318168961 LenY= 318098295 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= 35245 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803331 -18.759013 -10.026588 -9.956921 -9.950704 -9.920159 -9.912224 -9.912020 -9.911539 -9.911312 -9.910295 -9.907899 -9.907870 -9.903203 -9.896222 -9.895723 -9.893007 -9.892652 -9.891042 -9.890594 -1.002127 -0.925879 -0.782443 -0.755657 -0.738363 -0.726582 -0.711162 -0.699515 -0.678640 -0.673856 -0.644586 -0.624468 -0.591135 -0.555962 -0.551328 -0.538053 -0.529364 -0.518356 -0.516816 -0.495604 -0.464007 -0.446561 -0.442535 -0.435025 -0.423704 -0.417248 -0.412203 -0.401186 -0.397706 -0.386843 -0.385844 -0.384242 -0.377779 -0.370302 -0.363346 -0.360238 -0.348899 -0.345004 -0.331490 -0.328123 -0.323946 -0.316168 -0.312954 -0.307603 -0.303697 -0.302814 -0.296241 -0.294098 -0.290241 -0.284204 -0.281600 -0.277502 -0.266844 -0.256050 -0.235218 -0.235195 -0.232422 -0.230592 -0.223100 -0.052937 -0.050705 -0.043134 -0.041642 0.041433 0.044537 0.049702 0.056022 0.079449 0.081233 0.085021 0.093538 0.097080 0.099012 0.108632 0.110004 0.117490 0.127183 0.127895 0.131823 0.133051 0.135073 0.138696 0.148294 0.150362 0.150988 0.153248 0.157355 0.159097 0.167182 0.172551 0.173241 0.174584 0.181577 0.183262 0.185942 0.188555 0.188863 0.192214 0.195970 0.203933 0.214729 0.222046 0.224793 0.225291 0.228575 0.229514 0.232305 0.242875 0.257764 0.260906 0.261818 0.273242 0.279307 0.284285 0.290750 0.291613 0.293253 0.297257 0.298881 0.302893 0.307069 0.317211 0.325745 0.329884 0.333268 0.334328 0.342341 0.345182 0.351164 0.357545 0.364195 0.371830 0.374288 0.376152 0.380528 0.391035 0.396665 0.399899 0.405229 0.410516 0.413184 0.419075 0.433946 0.438389 0.442824 0.447160 0.453516 0.460012 0.461593 0.465569 0.474365 0.483129 0.487551 0.491155 0.497520 0.501989 0.510702 0.521047 0.533914 0.540903 0.544286 0.557259 0.571361 0.598923 0.608574 0.617631 0.624471 0.657450 0.670541 0.689444 0.715592 0.734302 0.753645 0.780958 0.811735 0.817093 0.837440 0.846597 0.854996 0.872499 0.904851 0.912735 0.918579 0.934585 0.945930 0.950416 0.954306 0.968422 0.977068 0.981749 0.985698 1.002924 1.008661 1.012834 1.015604 1.025475 1.031190 1.066319 1.090947 1.103131 1.107675 1.113290 1.118857 1.125426 1.147824 1.154998 1.164664 1.167815 1.171224 1.175597 1.186504 1.208151 1.227590 1.249950 1.279329 1.302218 1.326050 1.328398 1.393434 1.463783 1.481452 1.548639 1.688234 1.745764 6.561862 22.297911 22.406681 22.481605 22.516531 22.531301 22.548756 22.562668 22.591044 22.592649 22.618912 22.642774 22.649892 22.659451 22.669699 22.676177 22.683134 22.687932 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-0.09116 0.00908 0.00020 0.10685 0.00207 -0.00445 -0.00230 -0.02783 -0.07174 -0.00070 0.00047 0.05294 -0.00242 -0.01140 0.00952 0.00107 -0.00339 -0.03951 0.01793 0.00470 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|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 1.21318 0.76831 1.09391 1.20106 1.35735 0.33804 0.43054 0.56538 0.02938 0.02450 0.03001 1.13246 0.85920 0.95590 0.90014 0.98927 1.22133 1.18786 0.18900 0.44011 0.37850 1.13252 0.85917 0.97423 0.85909 1.28206 1.03986 1.05745 0.44363 0.31510 0.29313 1.17431 0.81421 0.72350 0.61978 0.85884 0.87958 0.91324 0.05096 0.14490 0.20373 1.17431 0.81421 0.72347 0.62046 0.85883 0.87916 0.91394 0.05154 0.14378 0.20426 1.17431 0.81421 0.72329 0.62117 0.85811 0.87994 0.91422 0.04932 0.14523 0.20551 1.17431 0.81422 0.72399 0.62056 0.85475 0.88049 0.91611 0.04696 0.14212 0.20369 1.17430 0.81422 0.72336 0.62067 0.85963 0.88026 0.91300 0.04772 0.14331 0.19423 1.17431 0.81422 0.72416 0.62359 0.85151 0.88035 0.91780 0.05496 0.13971 0.19689 1.17429 0.81425 0.72346 0.62115 0.84318 0.88484 0.93073 0.04863 0.13416 0.21061 1.17430 0.81422 0.72648 0.60914 0.83807 0.88896 0.93368 0.01049 0.13448 0.18315 1.17424 0.81417 0.72579 0.65496 0.85257 0.89587 0.93799 0.07602 0.15940 0.22252 1.17449 0.81411 0.72918 0.81996 0.76565 0.84098 0.96486 0.10501 0.17546 0.30528 1.17469 0.81389 0.80804 0.25857 0.85582 0.78354 0.77951 0.04241 0.12322 0.09313 1.17440 0.81407 0.74251 0.71730 0.71932 0.90856 0.96613 0.06468 0.15607 0.22420 1.17439 0.81404 0.75864 0.36688 0.83706 0.83962 0.91160 0.04885 0.00412 -0.22636 1.17441 0.81403 0.75504 0.56262 0.84204 0.84877 0.91527 0.18679 0.20854 0.06002 1.17441 0.81406 0.75489 0.54554 0.83336 0.83439 0.93790 0.14320 0.13889 0.20698 1.17442 0.81415 0.75608 0.52155 0.82856 0.83402 0.94091 0.10340 0.09985 0.15622 1.17442 0.81416 0.75585 0.52119 0.84111 0.84644 0.91652 0.18444 0.18355 -0.01171 1.17443 0.81417 0.75696 0.53130 0.83666 0.84253 0.91914 0.17173 0.16408 0.02180 0.51378 0.29149 0.51378 0.29129 0.51377 0.29100 0.51366 0.29111 0.51354 0.28930 0.51374 0.29016 0.51355 0.28865 0.51353 0.28889 0.51400 0.29121 0.51356 0.29413 0.51322 0.28827 0.51327 0.28850 0.51347 0.28009 0.51105 0.25772 0.51174 0.26145 0.51170 0.26176 0.50547 0.25802 0.50924 0.24372 0.51143 0.21062 0.51140 0.21039 0.50814 0.25121 0.51493 0.26185 0.51216 0.22059 0.51575 0.25066 0.51573 0.25568 0.51594 0.25650 0.51576 0.25420 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 Br O O C C 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 -0.051666 -0.253778 -0.256236 -0.383059 -0.383962 -0.385306 -0.377205 -0.370694 -0.377518 -0.385300 -0.312979 -0.513529 -0.694970 0.267179 -0.487243 0.471140 -0.367535 -0.383641 -0.229159 -0.225957 -0.232806 0.194737 0.194929 0.195229 0.195225 0.197168 0.196100 0.197799 0.197581 0.194795 0.192312 0.198504 0.198232 0.206442 0.231236 0.226815 0.226531 0.236504 0.247043 0.277948 0.278211 0.240643 0.223217 0.267244 0.233585 0.228590 0.227566 0.230038 0.00000 -1.19602961e+00 -4.21322370e-02 -3.77034448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0400 -0.1071 -0.9583 3.1893 -179.5686 -139.7147 -132.5572 -20.9988 0.2486 2.9064 -28.9551 10.8988 18.0563 -20.9988 0.2486 2.9064 -1353.0809 -31.7087 -15.6957 -161.4169 -114.8182 -48.4208 -174.1919 -10.6860 -13.8564 -21.2200 -47560.0395 -810.1955 -704.3014 -2636.9097 -736.2618 -363.8242 -74.7690 -354.2698 -87.1063 -6248.5691 -6070.9801 -250.7789 -29.5155 -95.2274 -155.4653 0 -864.8118264 7.12E-9 2.61E-5 -21.5274137,8.1029774,13.4244363,-15.6120681,0.1848045,2.1608284 C01 [X(C18H27Br1O2)] -1.1960296 -0.0421322 -0.3770344 @ 0.000020053 0.000013110 0.000005394 -0.000167020 -0.000040038 -0.000044216 -0.000034594 -0.000035017 0.000033175 -0.000005853 0.000001856 0.000000758 0.000004169 -0.000008971 -0.000002813 0.000009330 0.000000647 -0.000000914 -0.000013222 0.000010139 0.000001374 -0.000003617 0.000015180 -0.000006088 0.000017454 -0.000020971 0.000001219 -0.000011295 -0.000020446 -0.000006863 -0.000019124 0.000040227 -0.000004416 -0.000037031 0.000012767 0.000003983 -0.000014688 -0.000059744 0.000008529 0.000146161 0.000031914 0.000001409 0.000123368 0.000067809 -0.000040201 0.000007417 -0.000026700 0.000053376 -0.000021512 0.000001543 -0.000024426 -0.000020966 0.000025199 -0.000000510 -0.000014193 0.000007833 -0.000011368 0.000006575 -0.000002809 -0.000010147 0.000010646 -0.000012175 0.000015879 -0.000001216 0.000002738 0.000008569 0.000002828 -0.000001954 -0.000001484 -0.000000483 0.000005839 0.000002220 0.000000236 -0.000003342 -0.000004265 0.000003046 -0.000000360 -0.000006318 -0.000005537 0.000002674 -0.000002058 0.000001103 -0.000005916 0.000001878 0.000000976 0.000000637 0.000010411 -0.000000982 0.000003420 0.000006017 0.000001699 -0.000005334 -0.000001462 -0.000003628 -0.000003753 -0.000004690 0.000000860 0.000007651 0.000002284 -0.000001857 0.000004002 0.000003017 0.000004949 0.000001381 -0.000006513 0.000000359 -0.000014709 0.000007192 0.000005405 -0.000005231 0.000011476 0.000002670 -0.000004228 0.000007698 0.000006066 0.000008084 0.000000203 0.000003026 0.000013339 -0.000001728 0.000000606 0.000004840 -0.000002811 -0.000008371 0.000000529 -0.000001416 -0.000010783 0.000004432 -0.000006805 0.000003942 -0.000000484 -0.000006235 0.000006289 0.000007142 0.000005504 0.000000050 -0.000009211 -0.000003794 0.000005402 -0.000000975 0.000006333 0.000001287 -0.000012565 0.000003642 328.09539999999976 AuxInfo=1/0/N:4,5,6,7,8,9,21,19,20,10,11,17,18,12,13,15,16,14,1,3,2/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,17.3,18.3,20.1/rA:48BrOO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s2;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000289450 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H27BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.09539999999976 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,21,19,20,10,11,17,18,12,13,15,16,14,1,3,2/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,17.3,18.3,20.1/rA:48BrOO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s2;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1676.inp" -scrdir="/scratch/" chk=000289450-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 000289450 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 79 16 16 12 12 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000064 0.077204 0.024795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.726706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.0901694417 265 607 265 79 79 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 48 48 48 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 0 328.09539999999976 AuxInfo=1/0/N:4,5,6,7,8,9,21,19,20,10,11,17,18,12,13,15,16,14,1,3,2/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,17.3,18.3,20.1/rA:48BrOO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s2;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.608873 0.000000 14.786151 2.336165 0.000000 8.105735 7.508329 6.821999 0.000000 6.907473 8.812688 7.922782 1.545458 0.000000 9.461961 6.244746 5.398917 1.545407 2.581463 0.000000 5.529475 10.083615 9.312858 2.578863 1.545325 3.962515 0.000000 10.683655 4.937203 4.432717 2.579460 3.962991 1.545308 5.158312 0.000000 4.385216 11.385664 10.471186 3.962020 2.579745 5.161165 1.546490 6.505622 0.000000 12.021266 3.707845 2.966069 3.958185 5.156713 2.575447 6.500653 1.544223 7.736213 0.000000 2.962822 12.653577 11.837377 5.150459 3.958705 6.500801 2.571646 7.729866 1.551514 9.058541 0.000000 13.246739 2.401792 2.474424 5.143763 6.492445 3.949100 7.722586 2.564322 9.055379 1.544899 10.294080 0.000000 2.039992 13.922619 12.994255 6.465901 5.121250 7.702637 3.923464 9.030205 2.541516 10.277549 1.528913 11.586846 0.000000 14.551273 1.399438 1.253891 6.462121 7.705987 5.126849 9.025660 3.918684 10.283966 2.554666 11.590149 1.519609 12.824251 0.000000 16.982534 1.512166 2.778475 8.885292 10.131064 7.550423 11.454182 6.324989 12.710620 4.979212 14.020889 3.808327 15.252047 2.475607 0.000000 17.710361 2.495965 3.460646 9.628799 10.934704 8.370786 12.196716 7.067221 13.502005 5.821973 14.761242 4.539291 16.034468 3.293466 1.512111 0.000000 17.667943 3.336058 3.364230 9.694371 10.943218 8.434138 12.209614 7.221242 13.474356 5.976145 14.740086 4.869962 15.982386 3.608007 2.545087 1.419543 0.000000 18.583375 3.357796 4.782651 10.522408 11.902138 9.360046 13.089139 7.961510 14.455218 6.849912 15.651149 5.430327 16.977127 4.399537 2.542756 1.417945 2.446971 0.000000 18.487508 4.577182 4.631373 10.627018 11.902300 9.457633 13.098050 8.218296 14.388120 7.095329 15.596154 5.961504 16.863297 4.854472 3.842824 2.456332 1.412402 2.823437 0.000000 19.365809 4.595076 5.747079 11.389162 12.791192 10.293621 13.923217 8.877611 15.312184 7.847283 16.461515 6.429373 17.810495 5.470529 3.843299 2.458390 2.828333 1.412687 2.448069 0.000000 19.321061 5.096692 5.686353 11.439068 12.792688 10.339671 13.928743 8.995451 15.281882 7.957285 16.436655 6.662346 17.757603 5.661560 4.352287 2.840182 2.450866 2.447880 1.415013 1.414449 0.000000 8.165205 7.557994 7.208040 1.110211 2.180262 2.180984 2.815267 2.801903 4.253502 4.256521 5.274360 5.255735 6.650217 6.669710 8.999760 9.784784 9.996111 10.572086 10.944399 11.474518 11.649367 0.000000 8.146903 7.666149 6.945221 1.110074 2.180157 2.179135 2.798502 2.813080 4.245606 4.235823 5.255747 5.264509 6.639154 6.599592 9.040778 9.622305 9.588745 10.475736 10.400588 11.225390 11.191582 1.776263 0.000000 7.105375 8.888317 8.053470 2.180391 1.110006 2.819202 2.181251 4.253288 2.806617 5.292379 4.251959 6.677329 5.240193 7.831225 10.179949 11.112544 11.208023 12.100356 12.258444 13.080916 13.155937 2.528648 3.095606 0.000000 7.106054 8.964423 7.798051 2.179786 1.110096 2.801189 2.180672 4.249384 2.811508 5.258021 4.250831 6.670123 5.244069 7.753865 10.198122 10.953364 10.829099 12.002264 11.760091 12.850251 12.739049 3.095338 2.541631 1.776467 0.000000 9.605775 6.461299 5.220896 2.180164 2.817484 1.109931 4.249950 2.179371 5.284016 2.782583 6.681473 4.236835 7.786435 5.203337 7.645460 8.395371 8.283761 9.485116 9.272548 10.361670 10.266340 3.096081 2.527625 3.159363 2.580252 0.000000 9.611981 6.346467 5.572296 2.181182 2.804811 1.109901 4.254053 2.180532 5.277578 2.823796 6.687067 4.241477 7.783223 5.303474 7.608478 8.594547 8.763823 9.607462 9.891663 10.647953 10.779062 2.543654 3.095442 2.586115 3.109883 1.775987 0.000000 5.602190 10.197146 9.394161 2.810020 2.179992 4.245483 1.109623 5.276801 2.180793 6.667622 2.792250 7.799700 4.211582 9.118237 11.569036 12.185211 12.117513 13.047081 12.906682 13.784837 13.719710 3.148156 2.571840 3.096048 2.532565 4.428435 4.783424 0.000000 5.604732 10.126253 9.604956 2.806214 2.180899 4.255312 1.109733 5.275599 2.180433 6.691801 2.797353 7.801518 4.212353 9.180703 11.549529 12.324362 12.453570 13.132391 13.358109 13.994722 14.102616 2.585821 3.114408 2.539163 3.096353 4.788554 4.460279 1.776505 0.000000 10.743090 5.000212 4.993041 2.824916 4.257042 2.179647 5.294980 1.110210 6.695432 2.185221 7.826700 2.778315 9.172367 4.240762 6.470143 7.272728 7.619688 8.025112 8.629059 8.990792 9.268073 2.591293 3.168350 4.435646 4.788982 3.094428 2.520565 5.488168 5.177076 0.000000 10.697013 5.185794 4.652892 2.789030 4.241447 2.179487 5.253736 1.110412 6.670068 2.178506 7.783135 2.808093 9.141884 4.162420 6.559254 7.077126 7.105206 7.911623 7.948875 8.679148 8.697441 3.091495 2.564379 4.778601 4.449153 2.548669 3.095186 5.136139 5.418462 1.776858 0.000000 4.691178 11.503437 10.376854 4.249612 2.805734 5.273354 2.180535 6.684058 1.109667 7.803573 2.190618 9.183863 2.776976 10.319817 12.763896 13.517818 13.382957 14.538848 14.272569 15.363332 15.239161 4.787181 4.444219 3.124914 2.580320 5.160414 5.442845 2.536458 3.095197 7.045567 6.805671 0.000000 4.687172 11.445684 10.574554 4.250546 2.811809 5.286844 2.180742 6.687440 1.109627 7.829846 2.190667 9.190097 2.773292 10.380617 12.751817 13.648605 13.693558 14.619968 14.687243 15.556158 15.589326 4.439206 4.780918 2.581687 3.142844 5.479354 5.167689 3.095534 2.531632 6.809211 7.024632 1.778745 0.000000 12.148951 3.869241 3.215619 4.253545 5.270354 2.793112 6.689758 2.182784 7.815986 1.108177 9.200955 2.179950 10.341424 2.863394 5.049132 6.121590 6.402547 7.178682 7.636421 8.299647 8.503435 4.477848 4.776982 5.171638 5.411955 3.072219 2.586154 7.028343 6.843229 2.559744 3.095977 7.910318 7.752609 0.000000 12.144045 4.061344 2.645849 4.257160 5.300938 2.835612 6.690717 2.186502 7.837231 1.106287 9.199860 2.172072 10.357099 2.710329 5.124990 5.842405 5.741985 6.997714 6.815954 7.904766 7.826372 4.798055 4.417319 5.516997 5.168278 2.588621 3.199062 6.784612 7.051893 3.102420 2.522371 7.747782 7.989274 1.773315 0.000000 3.105570 12.744341 11.899212 5.272458 4.247571 6.676956 2.806731 7.810637 2.187439 9.178598 1.106432 10.352629 2.168478 11.661662 14.114106 14.751174 14.662444 15.616438 15.434576 16.345215 16.259684 5.464310 5.141938 4.785969 4.439065 6.794209 7.035008 2.570176 3.132383 7.961601 7.706079 2.542054 3.103564 9.448942 9.266408 0.000000 3.102006 12.689251 12.069695 5.270178 4.249814 6.685280 2.804061 7.810450 2.187657 9.198367 1.106495 10.355053 2.167638 11.712751 14.100423 14.868049 14.943543 15.688563 15.815648 16.522956 16.584809 5.158509 5.431921 4.449523 4.787033 7.037701 6.822651 3.119439 2.572696 7.749757 7.896559 3.103729 2.544979 9.315224 9.467007 1.778311 0.000000 13.212891 2.892612 2.951386 5.205777 6.634640 4.212810 7.742443 2.743935 9.140237 2.180419 10.290834 1.110067 11.638683 2.124895 4.229338 4.608195 4.781627 5.383837 5.666407 6.185155 6.311582 5.342704 5.092242 6.990820 6.790678 4.448422 4.751134 7.663393 7.835942 3.010974 2.528664 9.255512 9.402821 3.093201 2.569529 10.232730 10.362632 0.000000 13.389398 2.435368 3.306117 5.364496 6.751476 4.302451 7.907242 2.887773 9.272687 2.208217 10.459499 1.103878 11.780477 2.150902 3.940837 4.785404 5.392617 5.469934 6.486803 6.553030 7.003659 5.247541 5.577213 6.849540 7.093547 4.824485 4.457368 8.052084 7.832956 2.656748 3.259094 9.524640 9.344107 2.521094 3.102699 10.571163 10.405478 1.773612 0.000000 2.547685 14.055170 13.166794 6.723254 5.324619 7.871881 4.281779 9.242106 2.848641 10.433505 2.203676 11.774184 1.101329 12.987443 15.372337 16.242466 16.253175 17.198818 17.202691 18.100339 18.103602 6.839749 7.064171 5.210603 5.516422 8.008528 7.796581 4.807353 4.459865 9.330839 9.479622 3.186419 2.629075 10.381319 10.560695 3.106220 2.536137 11.924284 11.915313 0.000000 2.547612 14.109726 13.012313 6.728590 5.326553 7.868632 4.286520 9.246014 2.851632 10.419813 2.204419 11.775883 1.101351 12.944681 15.389202 16.137780 15.994835 17.135824 16.851071 17.939304 17.805050 7.080199 6.843227 5.509265 5.216322 7.795978 7.990192 4.467242 4.812384 9.513939 9.322441 2.636360 3.184395 10.507599 10.382404 2.536609 3.106036 11.813373 12.066391 1.807813 0.000000 16.917783 2.125224 2.386399 8.883439 10.017940 7.457554 11.413764 6.393198 12.585381 4.925562 13.957763 4.035267 15.119549 2.554664 1.103505 2.179113 2.720547 3.412778 4.106816 4.596545 4.874259 9.100663 9.092284 10.020729 9.992216 7.431415 7.449480 11.568945 11.591092 6.672327 6.704721 12.564180 12.590965 4.880511 4.901640 14.083051 14.104610 4.579785 4.347297 15.213306 15.197244 0.000000 17.520861 2.058120 3.725778 9.448774 10.697098 8.136860 12.007135 6.907195 13.265652 5.612179 14.566851 4.428518 15.799927 3.267328 1.101167 2.178760 3.439556 2.686980 4.613445 4.084862 4.872771 9.458729 9.678437 10.667854 10.845485 8.337861 8.093794 12.183745 12.022295 6.902633 7.230542 13.384994 13.243595 5.542297 5.906937 14.712458 14.581159 4.938080 4.305091 15.866313 15.993132 1.815012 0.000000 17.080696 3.388169 2.673457 9.177843 10.336445 7.859280 11.652329 6.779014 12.849056 5.464776 14.158689 4.590594 15.345871 3.268627 2.741622 2.175178 1.095930 3.436836 2.183875 3.924210 3.447105 9.575969 9.102244 10.586162 10.140465 7.599785 8.170140 11.582886 11.972064 7.304456 6.708686 12.692734 13.055007 5.860867 5.072202 14.099262 14.423650 4.592272 5.279613 15.606480 15.306310 2.519122 3.767351 0.000000 18.733908 3.436102 5.264694 10.683007 12.079775 9.548168 13.247305 8.126840 14.627298 7.061946 15.807383 5.605395 17.145356 4.691329 2.745344 2.178634 3.440655 1.097051 3.920487 2.178396 3.441697 10.626417 10.705855 12.214107 12.269993 9.787140 9.717057 13.262650 13.205746 8.047841 8.163198 14.785549 14.738737 7.292374 7.363692 15.821316 15.774083 5.661691 5.429441 17.320257 17.367815 3.730510 2.460426 4.341167 0.000000 18.566994 5.384906 5.018345 10.867370 12.081857 9.719041 13.265063 8.570624 14.511264 7.481140 15.712750 6.495075 16.946697 5.430591 4.719620 3.447461 2.176130 3.919158 1.095724 3.441332 2.179980 11.278253 10.577151 12.492552 11.847733 9.419684 10.212282 13.018670 13.604218 9.092262 8.229342 14.319076 14.858840 8.076930 7.055231 15.503450 16.000270 6.133838 7.148188 17.329003 16.867574 4.813684 5.570090 2.514611 5.016208 0.000000 20.094014 5.411219 6.763251 12.161083 13.599416 11.125440 14.681710 9.667808 16.103051 8.712888 17.209003 7.243987 18.587848 6.386002 4.719502 3.449535 3.924066 2.178086 3.441880 1.095738 2.180192 12.177737 11.981231 13.894750 13.711604 11.256111 11.483311 14.529564 14.696632 9.694358 9.449009 16.199888 16.353672 9.164941 8.845041 17.080628 17.222704 6.967009 7.254133 18.882812 18.754832 5.543679 4.780255 5.019940 2.507746 4.347927 0.000000 20.016697 6.157391 6.671321 12.243423 13.601370 11.200539 14.690409 9.858862 16.051262 8.887922 17.166113 7.608300 18.497140 6.674930 5.448217 3.936111 3.443843 3.441332 2.181697 2.180578 1.095930 12.468500 11.924306 14.019485 13.525537 11.099431 11.698113 14.419019 14.878054 10.147006 9.478257 15.989669 16.409124 9.490617 8.719989 16.934353 17.327317 7.165054 7.966549 18.887785 18.525626 5.950244 5.948714 4.353680 4.347329 2.512500 2.512092 0.000000 C18H27BrO2 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 0 328.09539999999976 AuxInfo=1/0/N:4,5,6,7,8,9,21,19,20,10,11,17,18,12,13,15,16,14,1,3,2/E:(8,9)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,17.3,18.3,20.1/rA:48BrOO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s3s12;s2;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0978229 0.0278927 0.0276818 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= 16110 NPrTT= 79510 LenC2= 11048 LenP2D= 33895. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 1.11D-03 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 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= 241 241 241 241 241 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -864.354285839608 -864.370045851237 -0.015760011629 -864.625806556379 -0.255760705142 -863.591526744219 1.034279812160 -864.711801369782 -1.120274625563 -864.808305408469 -0.096504038686 -864.811403679901 -0.003098271432 -864.811779883318 -0.000376203417 -864.811814011460 -0.000034128142 -864.811815347897 -0.000001336437 -864.811815787463 -0.000000439566 -864.811815810446 -0.000000022983 -864.811815813584 -0.000000003138 -864.811815813739 -0.000000000156 -864.811815813759 -0.000000000020 -864.811815814 15 8.513818441845e+02 -4.830192679369e+03 1.701908849929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=630765995. IVT= 232945 IEndB= 232945 NGot= 939524096 MDV= 318168517 LenX= 318168517 LenY= 318097851 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523347 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=630547349. 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.74D+02 6.17D+00. AX will form 147 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 9.76D+01 2.52D+00. 144 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.85D-01 4.31D-02. 144 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.34D-04 8.21D-04. 70 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 8.80D-09 6.33D-06. 4 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.90D-13 1.09D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.72D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.137 -12.669 176.949 7.743 3.275 178.563 364.292 -24.856 320.025 22.606 19.153 357.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3362.300S 2018-04-13T13:17:13.000+02:00 -18.80333 -18.75900 -10.02658 -9.95692 -9.95070 -9.92018 -9.91224 -9.91203 -9.91155 -9.91131 -9.91030 -9.90792 -9.90787 -9.90320 -9.89622 -9.89573 -9.89301 -9.89265 -9.89104 -9.89059 -1.00212 -0.92587 -0.78245 -0.75565 -0.73836 -0.72658 -0.71116 -0.69951 -0.67864 -0.67385 -0.64459 -0.62447 -0.59113 -0.55596 -0.55134 -0.53805 -0.52936 -0.51836 -0.51682 -0.49560 -0.46402 -0.44656 -0.44253 -0.43502 -0.42370 -0.41725 -0.41220 -0.40118 -0.39771 -0.38684 -0.38584 -0.38424 -0.37778 -0.37030 -0.36334 -0.36024 -0.34889 -0.34500 -0.33149 -0.32812 -0.32395 -0.31617 -0.31296 -0.30760 -0.30370 -0.30281 -0.29624 -0.29410 -0.29024 -0.28420 -0.28160 -0.27750 -0.26684 -0.25605 -0.23521 -0.23519 -0.23242 -0.23059 -0.22310 -0.05294 -0.05070 -0.04313 -0.04165 0.04143 0.04454 0.04971 0.05602 0.07945 0.08123 0.08503 0.09353 0.09708 0.09901 0.10863 0.11000 0.11749 0.12718 0.12790 0.13183 0.13305 0.13506 0.13869 0.14830 0.15036 0.15100 0.15325 0.15735 0.15910 0.16719 0.17255 0.17324 0.17458 0.18158 0.18327 0.18594 0.18856 0.18887 0.19221 0.19597 0.20393 0.21473 0.22204 0.22479 0.22529 0.22857 0.22949 0.23230 0.24287 0.25776 0.26089 0.26181 0.27324 0.27931 0.28426 0.29075 0.29161 0.29325 0.29726 0.29888 0.30289 0.30706 0.31720 0.32573 0.32984 0.33328 0.33434 0.34233 0.34517 0.35112 0.35752 0.36420 0.37182 0.37429 0.37615 0.38053 0.39101 0.39661 0.39989 0.40519 0.41048 0.41316 0.41906 0.43393 0.43838 0.44282 0.44715 0.45351 0.46001 0.46159 0.46553 0.47437 0.48311 0.48753 0.49113 0.49752 0.50198 0.51070 0.52104 0.53391 0.54091 0.54428 0.55727 0.57135 0.59892 0.60855 0.61761 0.62445 0.65755 0.67055 0.68944 0.71557 0.73430 0.75362 0.78095 0.81177 0.81707 0.83744 0.84660 0.85498 0.87250 0.90485 0.91270 0.91858 0.93460 0.94593 0.95041 0.95431 0.96842 0.97707 0.98175 0.98570 1.00289 1.00867 1.01284 1.01561 1.02548 1.03121 1.06633 1.09095 1.10313 1.10766 1.11329 1.11886 1.12542 1.14782 1.15500 1.16467 1.16782 1.17123 1.17560 1.18650 1.20815 1.22759 1.24994 1.27933 1.30221 1.32604 1.32839 1.39342 1.46378 1.48144 1.54863 1.68823 1.74578 6.56190 22.29790 22.40669 22.48161 22.51652 22.53130 22.54875 22.56267 22.59104 22.59264 22.61892 22.64278 22.64988 22.65945 22.66969 22.67618 22.68313 22.68793 22.77073 41.51575 41.55005 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 Br O O C C 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 -0.051661 -0.253795 -0.256265 -0.383065 -0.383944 -0.385326 -0.377196 -0.370714 -0.377502 -0.385416 -0.312881 -0.513540 -0.695004 0.267186 -0.487006 0.470993 -0.367561 -0.383637 -0.229147 -0.226000 -0.232758 0.194737 0.194926 0.195224 0.195223 0.197178 0.196111 0.197788 0.197577 0.194808 0.192321 0.198499 0.198224 0.206469 0.231273 0.226786 0.226508 0.236517 0.247047 0.277945 0.278207 0.240616 0.223158 0.267284 0.233595 0.228614 0.227600 0.230006 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 Br O O C C C C C C C C C C C C C C C C C C -0.051661 -0.253795 -0.256265 0.006598 0.006503 0.007962 0.018169 0.016415 0.019222 0.052325 0.140413 -0.029976 -0.138852 0.267186 -0.023232 0.470993 -0.100277 -0.150042 -0.000534 0.001600 -0.002752 0.00000 -1.20536359e+00 -2.24637539e-01 -2.67548999e-01 2.94136797e+02 -1.26686959e+01 1.76948795e+02 7.74344856e+00 3.27541524e+00 1.78563460e+02 -11.1283 -1.4577 -0.0013 -0.0004 0.0007 2.2738 6.5133 13.3143 16.0808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8116 13.0779 15.3979 24.1318 32.0097 42.1566 48.9249 53.9245 72.5078 74.9178 88.2124 108.9371 114.6778 123.0222 132.3961 143.6967 154.3647 168.0729 203.6913 223.3435 252.9124 290.7534 327.8134 364.6530 371.9784 403.9998 422.9620 468.5974 476.6739 499.4156 579.8075 595.1337 616.2750 617.6624 666.8299 704.9524 721.2175 724.8940 734.8229 750.4862 754.5655 777.6786 814.8058 819.2513 828.7492 859.4049 884.5427 900.0051 937.5763 946.9327 978.6024 983.1967 983.8661 988.5164 990.5107 1001.6674 1005.0885 1026.5094 1027.3329 1033.0531 1052.6280 1065.2330 1068.2914 1079.5244 1080.8908 1090.3921 1091.4723 1097.3328 1145.1924 1173.6705 1188.7225 1190.6874 1198.1239 1217.5397 1222.1605 1223.1993 1231.5326 1244.9534 1250.8117 1269.2710 1276.0270 1280.2153 1286.9916 1288.4224 1295.4817 1297.2312 1306.8552 1327.2341 1329.3095 1340.2108 1347.5900 1354.3405 1357.5211 1361.8790 1385.5812 1442.3664 1443.1160 1449.2602 1459.7093 1460.4677 1461.9267 1464.0977 1465.4857 1470.8469 1478.0783 1484.4104 1484.9663 1487.9958 1594.6440 1615.0514 1634.4903 2950.6844 2951.9816 2953.9885 2957.3952 2962.0164 2967.6906 2976.5887 2985.4394 2988.2249 2991.8365 2996.9777 2999.4139 3011.3515 3027.0862 3037.6618 3039.9817 3046.6870 3047.3006 3059.7628 3071.6222 3112.5916 3120.7146 3128.3105 3131.6312 3140.2160 3151.0181 3165.2016 3.2045 5.0398 3.5827 3.6823 4.3380 5.3908 3.0446 2.7176 4.9464 2.6580 2.2307 3.1305 3.5314 2.9947 2.7310 2.1692 2.0660 4.9257 4.4459 5.1871 5.2735 4.4099 3.3731 3.4272 2.7975 2.8215 3.4015 3.4721 3.1427 3.9263 3.3358 4.5163 4.8478 6.2598 4.3580 1.8405 1.0609 1.0827 1.1056 1.1541 2.0584 1.2349 4.4680 3.2887 1.3673 1.2523 1.3210 4.7277 1.5249 1.2764 1.9550 4.9882 1.4581 4.6365 5.4587 1.3313 1.1919 2.8420 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