Gaussian 09 GINC-KIMIK2022 CBGUSER 000244173 EM64L-G09RevD.01 25-Jan-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 300.0406999999998 0 1 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17559.inp" -scrdir="/scratch/" chk=000244173.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 000244173 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 79 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 12 15 13 16 12 13 7 8 19 20 9 21 22 10 23 24 12 13 25 11 26 27 14 28 29 30 31 17 32 33 18 34 35 36 37 38 39 40 41 1.9739 1.3721 1.466 1.3742 1.4654 1.2056 1.2045 1.5333 1.533 1.1094 1.1126 1.5405 1.11 1.1095 1.5347 1.1077 1.1073 1.5198 1.5199 1.1307 1.5363 1.1077 1.108 1.5202 1.1096 1.1097 1.1032 1.1033 1.5132 1.1055 1.1042 1.5134 1.1057 1.1046 1.0964 1.0981 1.101 1.0967 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 12 12 13 8 8 8 11 11 26 10 10 10 14 14 28 2 2 4 3 3 5 1 1 1 11 11 30 2 2 2 17 17 32 3 3 3 18 18 34 15 15 15 36 36 37 16 16 16 39 39 40 2 3 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 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 15 16 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 14 28 29 28 29 29 4 9 9 5 9 9 11 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.1361 118.2064 111.2208 110.486 109.3946 110.2135 110.1431 105.2129 113.5581 109.459 110.276 108.6224 108.5504 106.0914 110.9865 109.9758 110.0939 109.8104 109.8749 105.978 110.0249 112.1762 108.3178 110.9039 108.0147 107.2425 111.1638 109.8101 109.7317 110.0929 110.0876 105.8166 110.5588 109.9462 109.9363 110.4143 110.39 105.4795 123.0545 107.415 129.5021 122.6699 107.5618 129.7402 110.701 106.3624 106.3666 112.2652 112.2434 108.5619 109.8195 100.5923 108.4267 113.3968 112.807 111.0156 109.941 100.5494 108.3769 113.4192 112.8193 110.9473 111.5326 111.5888 111.2407 107.7944 107.4506 107.0051 111.4189 111.6867 111.2235 107.7043 107.3444 107.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 16 16 13 13 13 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 13 13 25 25 7 7 12 12 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 15 15 15 13 13 16 16 16 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 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 9 17 32 33 5 9 18 34 35 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 11 26 27 11 26 27 11 26 27 2 4 2 4 2 4 3 5 3 5 3 5 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -2.1373 179.6342 -76.1448 164.0657 47.5232 1.8386 -179.916 -77.0224 163.1336 46.7061 -174.1941 64.2373 -52.1161 -51.4598 -173.0284 70.6182 63.9127 -57.6559 -174.0093 -178.9389 -57.2264 59.1872 58.1701 179.8826 -63.7038 -57.4817 64.2308 -179.3556 62.518 -61.4448 -179.6171 -175.4477 60.5894 -57.5828 -60.5126 175.5245 57.3523 -179.6635 -57.589 58.3222 58.5274 -179.3982 -63.487 -57.6618 64.4127 -179.6761 100.5549 -77.5207 -134.7469 47.1775 -17.4974 164.427 -170.2989 7.7802 66.2299 -115.6911 -51.4913 126.5878 -179.8598 57.9715 -57.7282 58.2301 -63.9386 -179.6384 -58.0524 179.7788 64.0791 -179.7849 -61.0908 61.5299 -57.8912 60.8029 -176.5764 58.3502 177.0443 -60.335 -170.9545 -50.3274 69.0954 -59.3105 61.3165 -179.2607 67.9783 -171.3946 -51.9718 -171.6602 -51.1595 68.6127 -59.9823 60.5184 -179.7094 67.2417 -172.2576 -52.4853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 11781 NPrTT= 58062 LenC2= 10158 LenP2D= 31386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.50D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00286 0.00302 0.00313 0.00396 0.00453 0.00498 0.00533 0.00565 0.00590 0.00751 0.00819 0.02024 0.02090 0.03474 0.03517 0.03535 0.03656 0.03702 0.04047 0.04341 0.04513 0.04789 0.04793 0.04798 0.04840 0.04892 0.05061 0.05121 0.05213 0.05254 0.05559 0.05601 0.05627 0.05686 0.05722 0.05823 0.05856 0.06679 0.08085 0.08130 0.08229 0.08335 0.08838 0.11579 0.11647 0.12001 0.12022 0.12131 0.12204 0.12534 0.13744 0.13757 0.14263 0.15684 0.15962 0.15998 0.16000 0.16000 0.16009 0.16021 0.16137 0.17430 0.20736 0.21441 0.21843 0.21896 0.21934 0.22072 0.22167 0.22348 0.23149 0.23563 0.24920 0.25034 0.25192 0.25581 0.26942 0.28861 0.29028 0.29115 0.29403 0.30011 0.30301 0.30533 0.30699 0.31000 0.31255 0.31975 0.32576 0.32615 0.32631 0.32643 0.32739 0.32816 0.32841 0.32858 0.32906 0.33060 0.33084 0.33179 0.33227 0.33278 0.33322 0.33544 0.33564 0.33865 0.33915 0.34002 0.34065 0.34148 0.36180 0.37354 0.47531 0.51024 0.90575 1.01234 RFO step: Lambda=-2.13764239D-07. 1 2 0.00126430 0.00000075 0.00000039 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.85689 2.63869 2.83202 2.62905 2.83001 2.36330 2.36327 2.91960 2.91974 2.09259 2.08939 2.94365 2.09169 2.09286 2.92193 2.09698 2.09830 2.89133 2.89770 2.09106 2.93171 2.09663 2.09621 2.88886 2.09109 2.09103 2.08124 2.08109 2.89265 2.08172 2.08682 2.89303 2.08131 2.08613 2.08980 2.08543 2.08389 2.08983 2.08569 2.08416 2.03133 2.03925 1.94554 1.92468 1.90625 1.91016 1.91092 1.86448 2.01844 1.89935 1.91632 1.86992 1.88218 1.87201 1.96812 1.90880 1.91411 1.90454 1.90673 1.85827 1.94565 1.95917 1.89013 1.93818 1.86232 1.86314 1.95778 1.90806 1.90441 1.91550 1.91583 1.85962 1.93980 1.91453 1.91334 1.91455 1.91317 1.86704 2.15983 1.91455 2.20749 2.16135 1.91718 2.20389 1.94496 1.82074 1.82145 1.97078 1.96884 1.92577 1.92839 1.80717 1.89268 1.95983 1.94383 1.92635 1.93134 1.80588 1.89140 1.95945 1.94595 1.92396 1.91460 1.93584 1.93274 1.88978 1.88914 1.90060 1.91390 1.93633 1.93404 1.88808 1.88745 1.90279 -0.02200 -3.11180 -1.50054 2.68073 0.63444 0.03614 3.13791 -1.51742 2.66357 0.62121 3.10593 1.00105 -1.04308 -1.05180 3.12650 1.08238 0.99206 -1.11282 3.12624 -3.13211 -1.00968 1.02208 1.01724 3.13966 -1.11176 -1.02096 1.10146 3.13323 0.99497 -1.19213 3.03859 3.11571 0.92862 -1.12385 -1.15727 2.93881 0.88635 -3.13995 -1.01103 1.01645 1.01840 -3.13586 -1.10838 -1.00679 1.12213 -3.13358 1.61989 -1.46814 -2.46458 0.73057 -0.44052 2.75463 3.09886 -0.08377 0.90767 -2.27495 -1.11587 1.98468 -3.12674 1.03619 -1.00903 1.03177 -1.08848 -3.13371 -1.00649 -3.12673 1.11123 -3.13878 -1.09616 1.10215 -1.01854 1.02408 -3.06079 1.02660 3.06922 -1.01566 -3.06568 -0.97887 1.13343 -1.05773 1.02907 3.14137 1.11282 -3.08356 -0.97126 -3.06008 -0.97552 1.14076 -1.05211 1.03245 -3.13445 1.11662 -3.08201 -0.96573 -0.00004 0.00016 -0.00001 0.00005 0.00004 0.00009 0.00011 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00006 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 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-0.00101 -0.00093 -0.00092 -0.00035 -0.00043 -0.00024 -0.00038 -0.00045 -0.00027 -0.00059 -0.00066 -0.00048 -0.00023 0.00035 -0.00001 0.00014 0.00014 0.00014 0.00015 -0.00018 -0.00003 -0.00004 -0.00005 -0.00021 0.00001 0.00010 0.00008 -0.00002 -0.00003 -0.00003 -0.00017 0.00015 -0.00008 -0.00004 -0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00005 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00006 -0.00009 -0.00002 -0.00004 -0.00010 -0.00021 -0.00015 -0.00017 0.00004 -0.00015 0.00014 -0.00003 0.00018 -0.00003 0.00024 0.00020 -0.00013 -0.00013 -0.00017 -0.00017 0.00005 0.00009 -0.00003 0.00007 0.00001 0.00004 -0.00002 0.00016 -0.00046 0.00005 0.00027 0.00000 -0.00004 -0.00002 0.00006 0.00000 -0.00001 -0.00009 0.00009 0.00007 -0.00004 -0.00013 0.00013 -0.00022 0.00014 0.00007 -0.00010 0.00022 -0.00010 0.00004 0.00016 0.00013 -0.00010 -0.00017 -0.00002 0.00023 0.00006 0.00016 -0.00016 -0.00009 -0.00017 0.00029 -0.00009 0.00006 -0.00018 0.00003 -0.00010 -0.00017 -0.00004 -0.00011 0.00008 0.00007 0.00017 -0.00033 0.00001 0.00000 0.00002 0.00008 0.00023 -0.00029 -0.00011 0.00027 0.00031 0.00041 -0.00035 0.00009 0.00134 0.00146 0.00159 0.00065 0.00066 0.00061 0.00074 0.00075 0.00070 0.00090 0.00091 0.00086 -0.00052 -0.00064 -0.00055 -0.00056 -0.00068 -0.00059 -0.00084 -0.00096 -0.00087 -0.00112 -0.00052 -0.00094 -0.00093 -0.00033 -0.00075 -0.00126 -0.00066 -0.00107 -0.00082 -0.00076 -0.00081 -0.00074 -0.00069 -0.00074 -0.00077 -0.00072 -0.00076 0.00068 0.00087 0.00033 0.00052 0.00044 0.00063 -0.00146 -0.00101 -0.00114 -0.00069 -0.00111 -0.00066 0.00031 0.00037 0.00012 0.00032 0.00037 0.00013 0.00029 0.00035 0.00011 0.00009 0.00024 0.00000 0.00010 0.00026 0.00002 0.00015 0.00031 0.00007 -0.00034 -0.00037 -0.00026 -0.00023 -0.00026 -0.00014 -0.00064 -0.00067 -0.00056 -0.00007 -0.00025 0.00005 -0.00011 -0.00030 0.00000 -0.00036 -0.00055 -0.00025 3.85666 2.63904 2.83201 2.62919 2.83015 2.36343 2.36342 2.91942 2.91971 2.09255 2.08934 2.94343 2.09170 2.09296 2.92201 2.09696 2.09827 2.89130 2.89753 2.09121 2.93163 2.09659 2.09617 2.88890 2.09108 2.09101 2.08122 2.08106 2.89268 2.08176 2.08679 2.89304 2.08134 2.08609 2.08981 2.08537 2.08380 2.08981 2.08564 2.08406 2.03112 2.03911 1.94538 1.92472 1.90610 1.91030 1.91088 1.86466 2.01841 1.89959 1.91652 1.86979 1.88205 1.87184 1.96795 1.90886 1.91419 1.90451 1.90680 1.85828 1.94569 1.95915 1.89029 1.93771 1.86238 1.86341 1.95778 1.90803 1.90440 1.91556 1.91583 1.85961 1.93970 1.91462 1.91341 1.91451 1.91303 1.86716 2.15961 1.91469 2.20757 2.16125 1.91740 2.20379 1.94500 1.82089 1.82158 1.97068 1.96867 1.92576 1.92862 1.80723 1.89283 1.95967 1.94375 1.92618 1.93163 1.80579 1.89146 1.95927 1.94597 1.92386 1.91443 1.93580 1.93264 1.88986 1.88922 1.90077 1.91357 1.93634 1.93404 1.88809 1.88753 1.90302 -0.02228 -3.11191 -1.50027 2.68104 0.63485 0.03579 3.13799 -1.51608 2.66503 0.62281 3.10657 1.00170 -1.04247 -1.05106 3.12725 1.08308 0.99296 -1.11192 3.12710 -3.13262 -1.01032 1.02153 1.01668 3.13898 -1.11235 -1.02180 1.10050 3.13235 0.99385 -1.19265 3.03765 3.11478 0.92828 -1.12460 -1.15853 2.93816 0.88528 -3.14077 -1.01179 1.01564 1.01766 -3.13655 -1.10912 -1.00756 1.12141 -3.13435 1.62057 -1.46727 -2.46425 0.73109 -0.44009 2.75525 3.09740 -0.08478 0.90654 -2.27564 -1.11698 1.98402 -3.12644 1.03656 -1.00891 1.03208 -1.08811 -3.13358 -1.00620 -3.12639 1.11133 -3.13869 -1.09591 1.10215 -1.01844 1.02434 -3.06078 1.02675 3.06953 -1.01559 -3.06602 -0.97924 1.13317 -1.05796 1.02882 3.14123 1.11218 -3.08423 -0.97182 -3.06015 -0.97577 1.14081 -1.05222 1.03215 -3.13445 1.11625 -3.08256 -0.96598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000023 0.004796 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.327553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 12 15 13 16 12 13 7 8 19 20 9 21 22 10 23 24 12 13 25 11 26 27 14 28 29 30 31 17 32 33 18 34 35 36 37 38 39 40 41 2.041 1.3963 1.4986 1.3912 1.4976 1.2506 1.2506 1.545 1.5451 1.1073 1.1057 1.5577 1.1069 1.1075 1.5462 1.1097 1.1104 1.53 1.5334 1.1065 1.5514 1.1095 1.1093 1.5287 1.1066 1.1065 1.1013 1.1013 1.5307 1.1016 1.1043 1.5309 1.1014 1.1039 1.1059 1.1036 1.1027 1.1059 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 12 13 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 12 12 13 8 8 8 11 11 26 10 10 10 14 14 28 2 2 4 3 3 5 1 1 1 11 11 30 2 2 2 17 17 32 3 3 3 18 18 34 15 15 15 36 36 37 16 16 16 39 39 40 2 3 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 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 15 16 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 11 26 27 26 27 27 14 28 29 28 29 29 4 9 9 5 9 9 11 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.3868 116.8407 111.4714 110.276 109.2203 109.4441 109.4875 106.8267 115.6481 108.8247 109.7973 107.1385 107.841 107.2581 112.7651 109.3663 109.6703 109.1223 109.2477 106.4713 111.4778 112.2522 108.2963 111.0493 106.7033 106.7502 112.1728 109.324 109.1148 109.75 109.7687 106.5482 111.1423 109.6946 109.6262 109.6956 109.6164 106.9733 123.7493 109.6958 126.4801 123.8364 109.8461 126.2734 111.438 104.3205 104.3614 112.9177 112.8064 110.3387 110.4885 103.5433 108.4424 112.2902 111.3734 110.3719 110.6577 103.4694 108.3691 112.2685 111.4945 110.2347 109.6984 110.9154 110.7381 108.2763 108.2399 108.8964 109.6582 110.9437 110.8125 108.1789 108.1429 109.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 16 16 13 13 13 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 13 13 25 25 7 7 12 12 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 15 15 15 13 13 16 16 16 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 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 9 17 32 33 5 9 18 34 35 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 11 26 27 11 26 27 11 26 27 2 4 2 4 2 4 3 5 3 5 3 5 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -1.2604 -178.293 -85.9746 153.5946 36.3505 2.0708 179.7888 -86.9418 152.6111 35.5928 177.9565 57.3557 -59.7639 -60.2638 179.1354 62.0158 56.8406 -63.7602 179.1203 -179.4564 -57.8507 58.5607 58.2835 179.8892 -63.6994 -58.4965 63.1093 179.5206 57.0074 -68.304 174.0986 178.5171 53.2057 -64.3917 -66.3069 168.3817 50.7842 -179.9059 -57.9277 58.238 58.3503 -179.6715 -63.5058 -57.685 64.2932 -179.541 92.8129 -84.1185 -141.2098 41.8588 -25.2401 157.8285 177.5517 -4.7995 52.0059 -130.3453 -63.9348 113.714 -179.1493 59.3695 -57.8134 59.1158 -62.3654 -179.5483 -57.6674 -179.1487 63.6685 -179.8387 -62.8052 63.1488 -58.358 58.6755 -175.3705 58.8196 175.8532 -58.1928 -175.6503 -56.0851 64.9407 -60.6037 58.9615 179.9873 63.7598 -176.6749 -55.6491 -175.3295 -55.8932 65.3608 -60.2813 59.155 -179.591 63.9775 -176.5862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.0406999999998 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.376534 0.000000 11.038413 3.620625 0.000000 9.296345 2.267308 3.400923 0.000000 9.182116 4.623517 2.264136 3.739673 0.000000 6.763148 4.102900 4.377093 3.181842 3.025244 0.000000 7.943637 3.247299 3.710282 3.209053 2.918822 1.533281 0.000000 5.414753 5.256495 5.847786 4.522942 4.325447 1.533005 2.530348 0.000000 9.301145 2.332586 2.336428 2.468666 2.470147 2.571401 1.540480 3.919478 0.000000 4.288876 6.357541 6.774652 5.171195 5.060482 2.527969 3.892132 1.534697 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.21166 0.76946 0.97778 1.35972 1.32761 0.20633 0.55671 0.53611 0.02786 0.02850 0.02617 1.13236 0.85929 0.95025 0.88237 1.21947 1.01496 1.20549 0.43157 0.17108 0.38503 1.13234 0.85930 0.94734 0.88868 1.04214 1.17973 1.22077 0.18467 0.37432 0.42974 1.13244 0.85921 0.97300 0.83068 1.05813 1.27815 1.08071 0.36944 0.41950 0.19903 1.13244 0.85922 0.97318 0.83192 1.25715 1.11309 1.04706 0.38118 0.25342 0.34477 1.17423 0.81420 0.71788 0.64386 0.85864 0.94104 0.87831 0.04771 0.22768 0.11409 1.17428 0.81416 0.72169 0.65237 0.83592 0.92967 0.89720 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0.49573 0.21871 0.51401 0.28236 0.51365 0.28033 0.51113 0.26224 0.51103 0.26147 0.51114 0.20927 0.51105 0.20877 0.51504 0.26361 0.51203 0.26289 0.51488 0.26358 0.51166 0.26025 0.51066 0.26700 0.50996 0.25811 0.50863 0.23308 0.51053 0.26529 0.51065 0.26099 0.50870 0.23308 5.0985 -1.0363 -1.2495 5.3506 -142.3684 -109.4951 -118.8505 3.3561 1.7737 0.9480 -18.7971 14.0763 4.7208 3.3561 1.7737 0.9480 677.7602 -53.0248 22.6332 140.3304 -4.9293 -6.9335 93.0365 4.7791 4.8730 1.0871 -14573.4056 -2257.8178 -629.9059 555.8719 897.9689 252.0671 -2.3234 551.6863 -21.0137 -2258.9269 -2109.6212 -512.6285 -12.4235 185.5119 113.9009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.0406999999998 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.546920 0.000000 11.196953 3.751124 0.000000 9.719384 2.335396 3.149536 0.000000 9.364979 4.769999 2.331760 3.871607 0.000000 6.903591 4.054196 4.456015 3.279277 3.230153 0.000000 8.079598 3.259814 3.781253 3.301728 2.897561 1.544984 0.000000 5.529343 5.293348 5.903619 4.747192 4.370666 1.545059 2.553765 0.000000 9.486700 2.393909 2.394856 2.486011 2.486842 2.626183 1.557712 3.978660 0.000000 4.385614 6.377299 6.873158 5.408831 5.274275 2.574270 3.941793 1.546218 5.198739 0.000000 2.963669 7.671334 8.299499 6.907035 6.566928 3.954494 5.124202 2.570647 6.523863 1.551393 0.000000 9.838231 1.396336 2.824928 1.250603 3.589982 3.093989 2.552004 4.530736 1.530026 5.514239 6.927403 0.000000 9.898621 3.635742 1.391236 2.982000 1.250589 3.220619 2.566478 4.590900 1.533394 5.621488 6.995345 2.525392 0.000000 2.040980 8.812709 9.339086 7.782600 7.608038 5.114832 6.442310 3.922029 7.738499 2.540600 1.528721 8.000676 8.093078 0.000000 11.172505 1.498640 4.813737 2.773845 6.031871 5.068164 4.570730 6.254970 3.793378 7.130695 8.420315 2.460835 4.896747 9.423850 0.000000 11.943890 5.212116 1.497578 4.316331 2.780053 5.517616 5.025952 6.905009 3.797111 7.727634 9.144655 4.241122 2.461647 10.075562 6.163773 0.000000 12.516763 2.488963 4.803511 3.352084 6.507258 6.189060 5.638549 7.514252 4.531912 8.366625 9.736332 3.227676 5.302687 10.696512 1.530727 5.953397 0.000000 12.704777 6.086210 2.490806 5.609086 3.353200 6.394617 5.670781 7.651725 4.530512 8.607551 9.919161 5.284584 3.241892 10.941747 7.175565 1.530925 6.953372 0.000000 7.103195 3.672809 4.666464 2.689260 3.901551 1.107349 2.190651 2.180027 2.894705 2.804982 4.246905 2.772110 3.645560 5.239834 4.410161 5.793338 5.577013 6.850489 0.000000 7.102189 4.600516 4.107253 3.369308 2.580912 1.105657 2.175811 2.179328 2.851503 2.806666 4.249070 3.406194 2.878028 5.235579 5.617538 4.924988 6.547922 5.843167 1.776947 0.000000 8.099523 4.164576 4.024182 4.257041 2.702111 2.171579 1.106873 2.762126 2.160513 4.205494 5.212193 3.482879 2.721910 6.590541 5.559419 5.097352 6.546342 5.478397 3.094849 2.521059 0.000000 8.146133 3.058649 4.555564 3.713712 3.965842 2.184621 1.107494 2.796895 2.170277 4.240987 5.253072 2.823156 3.492209 6.636423 4.294961 5.908624 5.531252 6.508863 2.540993 3.093280 1.782997 0.000000 5.601684 5.879875 6.042664 5.445701 4.229760 2.180751 2.775696 1.109675 4.235532 2.178604 2.794400 5.100467 4.662734 4.205507 6.998218 6.937711 8.202219 7.488403 3.094927 2.530282 2.521238 3.120912 0.000000 5.602864 5.187263 6.439236 5.058572 5.146258 2.185201 2.786418 1.110374 4.265922 2.180750 2.791330 4.703715 5.174722 4.213397 6.073846 7.583049 7.452874 8.301125 2.539383 3.097202 3.092268 2.570246 1.778490 0.000000 10.254373 2.388970 2.649627 3.290098 3.117377 3.546698 2.175577 4.728498 1.106543 6.076736 7.299044 2.130406 2.133952 8.599108 3.874720 4.058584 4.511595 4.495031 3.853380 3.867342 2.498099 2.419088 4.866486 4.854643 0.000000 4.692792 6.142237 7.010506 5.071073 5.709201 2.801448 4.237459 2.181081 5.339537 1.109489 2.191134 5.339751 5.874570 2.780979 6.678999 7.925441 7.924129 8.950644 2.575269 3.130337 4.749685 4.436760 3.094338 2.537439 6.261524 0.000000 4.688171 6.739379 6.652422 5.463912 4.902562 2.800524 4.229661 2.178203 5.316854 1.109266 2.191209 5.696060 5.432329 2.769633 7.532653 7.315762 8.636920 8.205989 3.129465 2.576919 4.396635 4.774408 2.526607 3.093989 6.270623 1.778344 0.000000 3.102868 7.599558 8.691595 7.121316 7.112886 4.250393 5.252438 2.811565 6.708129 2.188236 1.106559 7.042186 7.396389 2.168339 8.284094 9.669398 9.685726 10.433755 4.441405 4.788441 5.406815 5.145374 3.138487 2.575140 7.388540 2.540284 3.104456 0.000000 3.106024 8.081076 8.398114 7.402358 6.475504 4.241968 5.234128 2.798157 6.680042 2.187329 1.106526 7.308826 7.041969 2.167298 8.979912 9.170448 10.271082 9.794458 4.779427 4.441301 5.085045 5.425673 2.564094 3.111531 7.384199 3.103859 2.548075 1.778697 0.000000 2.547653 8.735868 9.536379 7.649844 8.003931 5.321536 6.712321 4.287574 7.925401 2.849067 2.204813 7.976856 8.363589 1.101345 9.177869 10.322795 10.448334 11.304943 5.213857 5.506190 7.029045 6.843174 4.808467 4.474452 8.819602 2.638735 3.175429 2.539080 3.106308 0.000000 2.548213 9.166087 9.267687 7.919685 7.435634 5.316203 6.698153 4.278630 7.902522 2.850148 2.203386 8.219190 8.048601 1.101265 9.822596 9.852082 11.004436 10.709961 5.511675 5.204587 6.780186 7.059448 4.447657 4.807342 8.816502 3.196335 2.628155 3.105857 2.533154 1.807999 0.000000 11.379114 2.057340 5.687903 3.760095 6.802206 5.585870 4.992800 6.595821 4.415624 7.529138 8.693539 3.280600 5.681271 9.746556 1.101597 7.088552 2.199049 7.989876 4.955103 6.283711 5.946325 4.479596 7.333050 6.232679 4.328577 7.074417 8.062446 8.419732 9.257563 9.485592 10.249823 0.000000 10.539692 2.124261 5.115379 2.447515 6.095899 4.765918 4.616064 5.909540 4.035776 6.577087 7.881015 2.577807 5.072670 8.756394 1.104298 6.405974 2.189679 7.569967 3.924693 5.292729 5.686758 4.411034 6.771106 5.768563 4.390810 5.994874 6.969443 7.770749 8.540625 8.418784 9.148106 1.811061 0.000000 12.693773 5.385475 2.055276 4.433332 3.766950 6.209392 5.767887 7.668494 4.417449 8.427907 9.898163 4.518126 3.274833 10.770786 6.108808 1.101382 5.644083 2.198792 6.317118 5.652143 5.983240 6.580670 7.812093 8.310703 4.657194 8.505906 8.025770 10.404236 10.010719 10.928977 10.552209 7.081328 6.350677 0.000000 11.314515 5.687895 2.122119 4.407895 2.464550 5.245861 5.036634 6.561122 4.047744 7.212802 8.616805 4.527251 2.577263 9.439641 6.633072 1.103931 6.560621 2.191095 5.561065 4.473854 5.073842 6.030618 6.573467 7.361742 4.542092 7.443235 6.671141 9.242841 8.629011 9.709659 9.120802 7.595479 6.708959 1.809074 0.000000 13.087519 3.444556 5.844431 4.156249 7.540228 7.033223 6.596529 8.304090 5.576601 9.055270 10.398947 4.201953 6.356471 11.281748 2.169623 6.925659 1.105877 7.965455 6.313601 7.418143 7.548970 6.426495 9.065276 8.189118 5.589268 8.507824 9.358861 10.302279 11.010591 10.939626 11.622581 2.543550 2.551882 6.524536 7.503788 0.000000 13.166754 2.723469 4.813624 4.035813 6.669645 6.664721 5.877709 7.985622 4.673778 8.981207 10.325849 3.630063 5.423925 11.382122 2.183361 5.946220 1.103563 6.737568 6.196630 7.032690 6.669734 5.732208 8.567395 7.897253 4.395878 8.639575 9.259302 10.256396 10.775956 11.208603 11.695653 2.550577 3.106818 5.644941 6.701615 1.790602 0.000000 12.448791 2.790995 4.180270 2.886218 5.991885 6.012129 5.582723 7.440059 4.350611 8.208227 9.656587 3.041694 4.829274 10.550116 2.180509 5.175306 1.102750 6.293407 5.420527 6.188923 6.464177 5.690957 8.106963 7.540709 4.490213 7.784269 8.339584 9.730277 10.175244 10.320869 10.751316 3.110625 2.514687 4.762273 5.735329 1.789531 1.795035 0.000000 13.402802 7.110271 3.445045 6.468637 4.164671 7.294370 6.682279 8.529159 5.577771 9.387907 10.692764 6.268659 4.215659 11.637871 8.129036 2.169293 7.804820 1.105891 7.746116 6.642810 6.463310 7.562098 8.337303 9.243765 5.594423 9.741980 8.890610 11.275912 10.542186 12.015791 11.320935 8.981994 8.484733 2.540649 2.554475 8.770978 7.601027 7.067057 0.000000 13.360117 5.916392 2.725290 5.826246 4.029757 6.843205 5.922490 8.125880 4.663475 9.198726 10.508830 5.351072 3.642577 11.609968 6.974454 2.183996 6.639065 1.103699 7.251673 6.442331 5.767874 6.620286 7.990062 8.657828 4.384381 9.506160 8.904891 10.931302 10.403438 11.947447 11.460177 7.710249 7.514979 2.552014 3.108046 7.644363 6.259813 6.076790 1.789621 0.000000 12.085126 6.224367 2.798187 5.822000 2.886856 6.016327 5.258443 7.127307 4.356534 8.128258 9.343023 5.386128 3.067940 10.411408 7.460987 2.181729 7.448624 1.102890 6.631019 5.465282 4.871340 6.121595 6.825587 7.792287 4.312093 8.592724 7.729025 9.867251 9.115853 10.865098 10.177619 8.212838 7.839048 3.111183 2.515841 8.506799 7.245343 6.873768 1.788560 1.796664 0.000000 0.4882617 0.0740439 0.0665629 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11781 NPrTT= 58062 LenC2= 10062 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.51D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 218 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -821.957181217508 -821.909969609494 0.047211608014 -822.245900330473 -0.335930720979 -822.240168295559 0.005732034914 -822.388289252119 -0.148120956560 -822.424102028416 -0.035812776297 -822.424566782281 -0.000464753865 -822.424707554840 -0.000140772559 -822.424714079288 -0.000006524447 -822.424715510248 -0.000001430961 -822.424715575351 -0.000000065103 -822.424715579557 -0.000000004206 -822.424715579921 -0.000000000364 -822.424715579960 -0.000000000039 -822.424715579946 0.000000000015 -822.424715580 15 8.103850661447e+02 -4.578666306440e+03 1.614081573176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950386. IVT= 175943 IEndB= 175943 NGot= 939524096 MDV= 604499773 LenX= 604499773 LenY= 604447803 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.00588615e+00 -4.07704949e-01 -4.91588240e-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 35 8 8 8 8 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 -0.018136314 -0.000203813 -0.002396514 0.003107271 0.000060525 -0.020022051 0.009968387 -0.017225559 -0.005046894 -0.015347544 -0.003400054 0.069389983 -0.039950774 0.054546035 0.021899790 -0.000572871 0.002864470 0.004241682 -0.003327250 0.001682987 -0.003308594 0.002155937 0.000510318 0.002879582 0.000192819 0.003717239 -0.017204301 -0.001189515 0.000158673 -0.000778258 -0.001141265 -0.000603859 -0.004298900 0.015059012 0.010683149 -0.057990718 0.028700935 -0.044996665 -0.020865161 0.010794845 0.001125778 0.007049579 -0.003518345 -0.007761316 -0.006999627 0.007491628 -0.004680146 0.006074368 0.007537062 0.001613429 0.008902104 -0.002003341 0.010364222 -0.004669563 -0.002022851 -0.000362009 -0.002506160 -0.002277700 -0.003744076 -0.003704415 0.000651740 -0.000418510 0.001255174 0.000476283 0.000030593 0.001002213 -0.000279343 0.001738747 -0.000232763 -0.000485177 -0.002086519 0.000075604 -0.005814629 0.000174000 0.015524498 0.000336921 -0.001639478 -0.000139722 0.000335100 0.001287401 -0.000732371 0.000038993 0.000364165 0.002487547 0.000079918 0.000382683 0.002503877 -0.000687692 -0.000493873 -0.001203604 -0.000736088 0.000030247 -0.001282638 0.000890112 -0.004758963 0.006015027 0.001212111 -0.002835390 0.001243758 0.000512032 0.007222531 0.003074524 0.001912452 0.002324069 0.000607762 0.000588462 -0.006068355 0.000825452 0.001799643 0.000315361 -0.004740059 -0.001984755 0.000282449 0.001178122 0.004026327 0.002978979 0.003238580 0.003346071 -0.003345216 -0.002745689 -0.001738606 0.000165750 0.001398780 0.069389983 0.012742990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.440865825533 -822.441054035649 -0.000188210116 -822.441051806738 0.000002228912 -822.441054725619 -0.000002918881 -822.441054799042 -0.000000073423 -822.441054814625 -0.000000015583 -822.441054815798 -0.000000001173 -822.441054816060 -0.000000000262 -822.441054816074 -0.000000000014 -822.441054816 9 8.095523213480e+02 -4.532625445744e+03 1.591607961090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950386. IVT= 175943 IEndB= 175943 NGot= 939524096 MDV= 604499773 LenX= 604499773 LenY= 604447803 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= 25878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810792 -18.810025 -18.768142 -18.765586 -10.036728 -10.035874 -9.961132 -9.960467 -9.947867 -9.939957 -9.908023 -9.904762 -9.899245 -9.898254 -9.897558 -9.893807 -9.887714 -1.015738 -1.009427 -0.936970 -0.935236 -0.756442 -0.750953 -0.720815 -0.705877 -0.699203 -0.674617 -0.629942 -0.604310 -0.588427 -0.561667 -0.532585 -0.522608 -0.520027 -0.490719 -0.471718 -0.449628 -0.438209 -0.430729 -0.422886 -0.418012 -0.410722 -0.402356 -0.393762 -0.390656 -0.384436 -0.375095 -0.366384 -0.364637 -0.358145 -0.352661 -0.345704 -0.335528 -0.332597 -0.330460 -0.323756 -0.319969 -0.311467 -0.299186 -0.297873 -0.293569 -0.290076 -0.281286 -0.280532 -0.263623 -0.257972 -0.234649 -0.232877 -0.232720 -0.232148 -0.057832 -0.049646 -0.047854 0.042766 0.043763 0.046779 0.051274 0.052416 0.081043 0.085752 0.091279 0.098365 0.101872 0.102750 0.111853 0.118651 0.123390 0.133668 0.136096 0.142862 0.149809 0.150282 0.155587 0.158772 0.160968 0.165532 0.166276 0.171575 0.173184 0.175592 0.182782 0.186377 0.187474 0.189787 0.194887 0.196861 0.200265 0.206922 0.215354 0.222655 0.231336 0.237909 0.241062 0.247217 0.256510 0.258398 0.263299 0.267877 0.275858 0.279605 0.286144 0.294814 0.298694 0.302682 0.303236 0.306125 0.313789 0.331693 0.335280 0.342266 0.351170 0.367139 0.381213 0.392416 0.398339 0.404119 0.406589 0.415195 0.418850 0.433297 0.434563 0.446471 0.452727 0.463979 0.467671 0.472029 0.480151 0.490892 0.502010 0.507732 0.519893 0.530733 0.535894 0.544741 0.561626 0.571377 0.651656 0.663896 0.706082 0.740020 0.749061 0.763255 0.782393 0.806045 0.826264 0.850524 0.851247 0.860386 0.861310 0.880692 0.889915 0.913086 0.919619 0.929881 0.938832 0.947251 0.974003 0.993219 0.997252 1.007255 1.014054 1.022174 1.046972 1.069534 1.073700 1.078963 1.082380 1.084129 1.093867 1.102897 1.115576 1.119249 1.128329 1.142986 1.171218 1.177411 1.184633 1.225592 1.238685 1.261907 1.277623 1.329737 1.361129 1.450067 1.511816 1.670355 1.709442 1.754383 1.777945 6.549112 22.376946 22.471174 22.482806 22.489738 22.495127 22.558746 22.600660 22.608871 22.610450 22.632233 22.661341 22.681044 22.691008 41.500853 41.511622 41.553040 41.568115 29.115675 29.115436 29.116803 29.116603 15.956861 15.956635 15.959644 15.959589 15.958669 15.954820 15.957631 15.957611 15.958166 15.956878 15.956847 15.958072 15.957403 2.457714 2.517041 2.814541 2.817765 1.374049 1.107137 1.193837 1.537541 1.386136 1.343685 1.422940 1.651999 1.516517 1.468565 1.334870 1.261453 1.574065 1.690243 1.414746 1.360438 0.863002 1.510719 1.488341 1.126334 1.528726 1.826600 1.374398 1.482840 1.286697 1.163267 1.357522 1.160781 1.383445 1.248228 1.401866 1.406007 1.301855 1.296206 1.396164 1.234892 1.251007 1.752363 1.722352 1.325210 1.269494 1.088145 1.433736 2.277634 2.352243 2.416540 0.788173 0.720480 2.382270 2.334157 2.098911 1.503398 2.066602 0.428394 0.258502 2.065159 0.656719 1.321645 1.016360 1.134690 1.170713 1.172961 1.133261 0.785977 0.991908 1.228388 1.640156 1.476047 1.329669 0.979227 1.477723 0.940380 1.105194 1.192656 1.280308 1.069279 1.210473 1.189709 1.179571 1.157293 1.335507 1.374257 1.328118 1.470162 1.520142 1.403837 1.661619 1.579271 1.602798 1.581424 1.452318 1.486870 1.511799 1.338419 1.468905 1.451720 1.455518 1.501161 1.719737 1.605494 1.115052 1.354338 1.154528 1.582213 1.938951 1.783483 1.708930 1.689114 1.707538 1.907085 1.902819 1.828723 2.224601 1.865282 1.938407 2.048794 2.111046 2.108370 1.544997 2.137788 2.145116 2.021205 1.607408 1.989071 1.643437 1.827856 2.683759 2.371517 1.902914 2.064559 1.957322 2.199332 2.113273 1.877816 1.925592 2.269862 2.355813 2.241037 2.530895 2.605485 2.540105 2.518119 2.577871 2.766975 2.745348 2.910616 2.788851 2.793702 2.836257 2.775202 2.828996 2.889204 2.995256 2.977972 2.923040 3.117920 2.996553 2.562066 2.785067 2.879105 2.867393 2.819299 2.709335 2.534012 2.669995 2.599484 2.593098 2.733962 2.714717 2.566040 2.782374 2.645941 2.690502 2.674467 2.637702 2.689273 2.899086 2.814763 2.988451 2.786586 2.844617 2.901470 3.012022 2.978122 5.037355 5.058556 5.346675 5.346210 3.093718 57.402988 57.402914 57.404589 57.406071 57.408018 57.409238 57.404228 57.380534 57.385007 57.399354 57.384123 57.380565 57.374510 105.849799 105.847975 105.839148 105.840147 8.095523213480D+02 PT2972.300S 2018-01-25T00:25:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Br O O O O 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 -0.027908 -0.251871 -0.259024 -0.200286 -0.193426 -0.417651 -0.436045 -0.382175 -0.322344 -0.387968 -0.314738 0.239460 0.218321 -0.721317 -0.263435 -0.264161 -0.683867 -0.685805 0.230407 0.256104 0.226930 0.219130 0.199504 0.193673 0.285559 0.203627 0.206024 0.226632 0.227505 0.279584 0.280188 0.221349 0.225081 0.221538 0.228088 0.222334 0.231927 0.258291 0.224180 0.228365 0.258219 0.00000 -10.03587 -9.96113 -9.96047 -9.94787 -9.93996 -9.90802 -9.90476 -9.89924 -9.89825 -9.89756 -9.89381 -9.88771 -1.01574 -1.00943 -0.93697 -0.93524 -0.75644 -0.75095 -0.72081 -0.70588 -0.69920 -0.67462 -0.62994 -0.60431 -0.58843 -0.56167 -0.53259 -0.52261 -0.52003 -0.49072 -0.47172 -0.44963 -0.43821 -0.43073 -0.42289 -0.41801 -0.41072 -0.40236 -0.39376 -0.39066 -0.38444 -0.37509 -0.36638 -0.36464 -0.35815 -0.35266 -0.34570 -0.33553 -0.33260 -0.33046 -0.32376 -0.31997 -0.31147 -0.29919 -0.29787 -0.29357 -0.29008 -0.28129 -0.28053 -0.26362 -0.25797 -0.23465 -0.23288 -0.23272 -0.23215 -0.05783 -0.04965 -0.04785 0.04277 0.04376 0.04678 0.05127 0.05242 0.08104 0.08575 0.09128 0.09837 0.10187 0.10275 0.11185 0.11865 0.12339 0.13367 0.13610 0.14286 0.14981 0.15028 0.15559 0.15877 0.16097 0.16553 0.16628 0.17157 0.17318 0.17559 0.18278 0.18638 0.18747 0.18979 0.19489 0.19686 0.20026 0.20692 0.21535 0.22265 0.23134 0.23791 0.24106 0.24722 0.25651 0.25840 0.26330 0.26788 0.27586 0.27961 0.28614 0.29481 0.29869 0.30268 0.30324 0.30613 0.31379 0.33169 0.33528 0.34227 0.35117 0.36714 0.38121 0.39242 0.39834 0.40412 0.40659 0.41520 0.41885 0.43330 0.43456 0.44647 0.45273 0.46398 0.46767 0.47203 0.48015 0.49089 0.50201 0.50773 0.51989 0.53073 0.53589 0.54474 0.56163 0.57138 0.65166 0.66390 0.70608 0.74002 0.74906 0.76326 0.78239 0.80604 0.82626 0.85052 0.85125 0.86039 0.86131 0.88069 0.88992 0.91309 0.91962 0.92988 0.93883 0.94725 0.97400 0.99322 0.99725 1.00726 1.01405 1.02217 1.04697 1.06953 1.07370 1.07896 1.08238 1.08413 1.09387 1.10290 1.11558 1.11925 1.12833 1.14299 1.17122 1.17741 1.18463 1.22559 1.23869 1.26191 1.27762 1.32974 1.36113 1.45007 1.51182 1.67035 1.70944 1.75438 1.77795 6.54911 22.37695 22.47117 22.48281 22.48974 22.49513 22.55875 22.60066 22.60887 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.21310 0.76814 0.97498 1.35545 1.32208 0.22857 0.56411 0.54352 0.02705 0.03031 0.02705 1.13243 0.85925 0.95289 0.90036 1.22716 0.99507 1.18672 0.45129 0.17385 0.38647 1.13241 0.85926 0.95085 0.90348 1.04523 1.15895 1.20978 0.21830 0.36621 0.42065 1.13253 0.85913 0.97606 0.85581 1.04282 1.28396 1.05084 0.38378 0.44078 0.20662 1.13253 0.85915 0.97613 0.85510 1.21981 1.10833 1.04971 0.38755 0.26186 0.38104 1.17427 0.81421 0.72103 0.63779 0.85407 0.93524 0.87719 0.05463 0.21965 0.11453 1.17430 0.81417 0.72299 0.65542 0.82142 0.93779 0.89441 0.02558 0.20483 0.15773 1.17430 0.81422 0.72304 0.62575 0.86110 0.91800 0.87324 0.05343 0.19653 0.12869 1.17425 0.81393 0.72141 0.67420 0.90641 0.84026 0.91033 0.07737 0.06842 0.12359 1.17431 0.81423 0.72400 0.62535 0.84710 0.92133 0.88239 0.04977 0.20280 0.14138 1.17430 0.81422 0.72664 0.60840 0.85138 0.93611 0.87338 0.04932 0.18660 0.09199 1.17466 0.81387 0.80470 0.26018 0.72780 0.84132 0.85799 0.15610 0.05884 0.05143 1.17465 0.81391 0.80318 0.26753 0.79160 0.89485 0.74101 0.05495 0.07713 0.15241 1.17450 0.81411 0.72945 0.81951 0.69667 0.96583 0.90841 0.10803 0.31176 0.16618 1.17445 0.81420 0.75119 0.60650 0.91958 0.73210 0.92099 0.09361 0.09433 0.15820 1.17445 0.81418 0.75144 0.60768 0.90748 0.77543 0.88959 0.13978 0.08338 0.11921 1.17423 0.81440 0.72797 0.67483 0.85715 0.93130 0.93049 0.11059 0.22081 0.21935 1.17423 0.81441 0.72785 0.67442 0.92604 0.90042 0.89207 0.21417 0.17514 0.16467 0.51375 0.27352 0.51171 0.24751 0.51083 0.26044 0.51320 0.26767 0.51334 0.28669 0.51361 0.29587 0.50486 0.21657 0.51318 0.28701 0.51287 0.28360 0.51183 0.26286 0.51168 0.26138 0.51144 0.21035 0.51135 0.20925 0.51601 0.25930 0.51036 0.25589 0.51576 0.25700 0.51041 0.25392 0.50691 0.27640 0.50853 0.26328 0.50812 0.23911 0.50686 0.27368 0.50861 0.26393 0.50845 0.24295 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 Br O O O O 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 -0.054358 -0.265482 -0.265116 -0.232344 -0.231216 -0.402603 -0.408655 -0.368298 -0.310164 -0.382662 -0.312336 0.253117 0.228761 -0.694438 -0.265151 -0.262629 -0.661121 -0.663427 0.212729 0.240779 0.228726 0.219136 0.199969 0.190512 0.278565 0.199804 0.203532 0.225313 0.226938 0.278208 0.279393 0.224695 0.233748 0.227246 0.235664 0.216690 0.228183 0.252774 0.219462 0.227456 0.248600 0.00000 2.00752708e+00 -6.23478786e-01 -3.74496391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1026 -1.5847 -0.9519 5.4272 -144.3918 -108.9847 -119.1209 5.6765 0.5911 1.6674 -20.2260 15.1812 5.0449 5.6765 0.5911 1.6674 720.2675 -73.5456 25.7140 149.6789 -14.6068 -5.2141 94.5441 0.9622 14.9267 4.5351 -15541.7831 -2322.4918 -628.5160 658.4312 893.7050 275.6589 7.9438 557.4991 -11.2765 -2358.5472 -2199.2468 -526.0183 -13.1967 202.4857 123.9126 0 -822.4410548 7.932E-9 4.291E-5 -15.0375557,11.2868162,3.7507395,4.2203039,0.4394657,1.2396505 C01 [X(C13H23Br1O4)] 2.0075271 -0.6234788 -0.3744964 @ 0.000036928 -0.000002018 0.000013277 0.000020369 -0.000149980 -0.000095111 0.000025411 -0.000051623 0.000056741 -0.000011036 -0.000034755 0.000088718 -0.000062489 0.000092962 0.000018066 0.000038209 -0.000028998 0.000049570 -0.000018285 0.000040537 0.000111290 0.000022561 -0.000009402 -0.000060490 -0.000111606 0.000047930 -0.000003403 -0.000030556 0.000003163 0.000048075 0.000050271 -0.000002475 -0.000032415 -0.000011244 0.000204120 0.000003504 0.000035258 -0.000166826 -0.000060432 -0.000078752 0.000007377 0.000017573 -0.000002931 0.000085333 0.000016939 -0.000029225 0.000062806 -0.000023123 0.000065734 0.000007896 0.000008140 -0.000002653 0.000025313 -0.000068755 0.000004358 0.000003675 -0.000008281 -0.000001326 0.000004919 -0.000029479 0.000016814 -0.000001032 -0.000019219 0.000010445 -0.000011332 -0.000040175 -0.000006938 -0.000004078 0.000009412 0.000001991 0.000012555 0.000003599 0.000013110 -0.000016394 -0.000050481 0.000003202 0.000008650 -0.000007648 0.000001693 -0.000012601 -0.000000247 -0.000005810 0.000000350 0.000014611 -0.000006348 0.000003217 0.000020409 0.000018607 0.000004029 0.000001375 0.000017973 -0.000007864 -0.000004228 -0.000000877 -0.000018104 -0.000007988 0.000011204 -0.000025074 -0.000011630 0.000015249 -0.000005384 -0.000005256 0.000021692 -0.000009881 0.000004142 -0.000014986 -0.000002446 -0.000003540 -0.000023195 -0.000012095 0.000003662 -0.000022369 -0.000019541 -0.000024559 -0.000007133 -0.000016456 0.000017170 0.000000414 0.000005850 0.000022190 0.000016267 -0.000012324 0.000027996 300.0406999999998 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244173 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.0406999999998 0 1 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18227.inp" -scrdir="/scratch/" chk=000244173-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 000244173 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 79 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000198 0.000061 0.086843 0.026993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361533e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.0240719833 227 519 227 70 70 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 41 41 41 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 0 300.0406999999998 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.546921 0.000000 11.196953 3.751124 0.000000 9.719384 2.335396 3.149536 0.000000 9.364979 4.769999 2.331760 3.871607 0.000000 6.903591 4.054196 4.456015 3.279277 3.230153 0.000000 8.079598 3.259814 3.781253 3.301729 2.897560 1.544985 0.000000 5.529343 5.293349 5.903619 4.747193 4.370666 1.545060 2.553765 0.000000 9.486700 2.393909 2.394856 2.486012 2.486841 2.626183 1.557712 3.978661 0.000000 4.385614 6.377300 6.873159 5.408831 5.274275 2.574270 3.941793 1.546218 5.198740 0.000000 2.963669 7.671334 8.299499 6.907035 6.566928 3.954494 5.124201 2.570646 6.523862 1.551393 0.000000 9.838232 1.396337 2.824928 1.250603 3.589982 3.093989 2.552004 4.530737 1.530027 5.514239 6.927402 0.000000 9.898621 3.635742 1.391236 2.981999 1.250589 3.220619 2.566478 4.590900 1.533394 5.621487 6.995344 2.525392 0.000000 2.040980 8.812710 9.339086 7.782600 7.608038 5.114832 6.442310 3.922028 7.738499 2.540599 1.528722 8.000676 8.093077 0.000000 11.172505 1.498639 4.813736 2.773845 6.031871 5.068163 4.570729 6.254970 3.793378 7.130695 8.420315 2.460834 4.896746 9.423850 0.000000 11.943890 5.212117 1.497578 4.316331 2.780053 5.517616 5.025952 6.905009 3.797111 7.727634 9.144654 4.241122 2.461648 10.075562 6.163773 0.000000 12.516764 2.488963 4.803511 3.352085 6.507259 6.189060 5.638549 7.514253 4.531912 8.366625 9.736332 3.227676 5.302687 10.696513 1.530727 5.953398 0.000000 12.704777 6.086211 2.490807 5.609087 3.353200 6.394618 5.670782 7.651725 4.530512 8.607551 9.919161 5.284585 3.241893 10.941747 7.175565 1.530926 6.953373 0.000000 7.103195 3.672809 4.666463 2.689260 3.901550 1.107348 2.190651 2.180027 2.894705 2.804983 4.246905 2.772110 3.645559 5.239835 4.410161 5.793337 5.577013 6.850489 0.000000 7.102189 4.600517 4.107253 3.369308 2.580912 1.105658 2.175811 2.179328 2.851503 2.806666 4.249069 3.406195 2.878028 5.235579 5.617538 4.924988 6.547923 5.843168 1.776947 0.000000 8.099523 4.164576 4.024182 4.257042 2.702111 2.171579 1.106873 2.762126 2.160513 4.205493 5.212192 3.482879 2.721910 6.590541 5.559418 5.097352 6.546342 5.478398 3.094848 2.521059 0.000000 8.146134 3.058649 4.555564 3.713712 3.965842 2.184621 1.107494 2.796896 2.170277 4.240988 5.253072 2.823156 3.492208 6.636423 4.294960 5.908624 5.531252 6.508864 2.540993 3.093281 1.782997 0.000000 5.601684 5.879875 6.042664 5.445701 4.229760 2.180751 2.775696 1.109675 4.235531 2.178603 2.794399 5.100468 4.662733 4.205507 6.998218 6.937711 8.202220 7.488404 3.094927 2.530281 2.521237 3.120912 0.000000 5.602865 5.187263 6.439236 5.058572 5.146257 2.185200 2.786418 1.110374 4.265922 2.180749 2.791329 4.703715 5.174721 4.213397 6.073846 7.583048 7.452874 8.301125 2.539383 3.097202 3.092267 2.570246 1.778490 0.000000 10.254373 2.388970 2.649627 3.290098 3.117376 3.546698 2.175576 4.728498 1.106542 6.076736 7.299043 2.130406 2.133952 8.599107 3.874720 4.058585 4.511595 4.495032 3.853379 3.867342 2.498099 2.419087 4.866486 4.854643 0.000000 4.692792 6.142237 7.010506 5.071073 5.709201 2.801447 4.237458 2.181081 5.339537 1.109489 2.191134 5.339751 5.874570 2.780980 6.678998 7.925441 7.924130 8.950645 2.575270 3.130337 4.749684 4.436760 3.094338 2.537439 6.261523 0.000000 4.688172 6.739379 6.652422 5.463912 4.902562 2.800523 4.229661 2.178203 5.316854 1.109266 2.191210 5.696060 5.432328 2.769633 7.532653 7.315762 8.636920 8.205989 3.129466 2.576919 4.396634 4.774409 2.526607 3.093989 6.270623 1.778345 0.000000 3.102869 7.599557 8.691594 7.121316 7.112885 4.250393 5.252437 2.811564 6.708128 2.188236 1.106560 7.042186 7.396388 2.168339 8.284094 9.669398 9.685726 10.433755 4.441405 4.788440 5.406814 5.145374 3.138486 2.575140 7.388539 2.540284 3.104457 0.000000 3.106024 8.081076 8.398114 7.402357 6.475503 4.241968 5.234128 2.798156 6.680042 2.187329 1.106525 7.308826 7.041968 2.167298 8.979912 9.170447 10.271082 9.794458 4.779427 4.441301 5.085045 5.425673 2.564093 3.111530 7.384198 3.103858 2.548075 1.778696 0.000000 2.547654 8.735868 9.536379 7.649844 8.003931 5.321536 6.712321 4.287574 7.925401 2.849067 2.204814 7.976855 8.363588 1.101345 9.177868 10.322795 10.448334 11.304943 5.213857 5.506190 7.029045 6.843175 4.808467 4.474452 8.819602 2.638735 3.175430 2.539080 3.106307 0.000000 2.548213 9.166088 9.267687 7.919686 7.435634 5.316204 6.698153 4.278631 7.902523 2.850149 2.203386 8.219191 8.048601 1.101265 9.822596 9.852082 11.004437 10.709962 5.511676 5.204587 6.780186 7.059449 4.447657 4.807343 8.816502 3.196335 2.628156 3.105858 2.533154 1.808000 0.000000 11.379115 2.057340 5.687902 3.760095 6.802206 5.585870 4.992801 6.595822 4.415625 7.529138 8.693540 3.280600 5.681271 9.746557 1.101597 7.088552 2.199048 7.989876 4.955103 6.283712 5.946326 4.479596 7.333051 6.232680 4.328578 7.074417 8.062446 8.419732 9.257563 9.485592 10.249824 0.000000 10.539692 2.124261 5.115379 2.447515 6.095899 4.765918 4.616065 5.909540 4.035777 6.577087 7.881015 2.577806 5.072669 8.756394 1.104298 6.405975 2.189679 7.569967 3.924693 5.292729 5.686759 4.411034 6.771106 5.768563 4.390810 5.994874 6.969443 7.770749 8.540625 8.418784 9.148107 1.811061 0.000000 12.693773 5.385475 2.055276 4.433332 3.766950 6.209392 5.767887 7.668494 4.417449 8.427907 9.898162 4.518126 3.274834 10.770786 6.108807 1.101383 5.644083 2.198793 6.317118 5.652143 5.983241 6.580670 7.812093 8.310703 4.657194 8.505906 8.025770 10.404236 10.010719 10.928977 10.552209 7.081327 6.350677 0.000000 11.314515 5.687896 2.122120 4.407895 2.464551 5.245862 5.036634 6.561123 4.047744 7.212802 8.616805 4.527252 2.577264 9.439641 6.633072 1.103931 6.560622 2.191095 5.561066 4.473854 5.073843 6.030619 6.573467 7.361742 4.542093 7.443236 6.671141 9.242841 8.629011 9.709659 9.120803 7.595479 6.708959 1.809075 0.000000 13.087519 3.444556 5.844431 4.156250 7.540228 7.033223 6.596529 8.304090 5.576602 9.055271 10.398947 4.201953 6.356471 11.281748 2.169623 6.925660 1.105877 7.965456 6.313601 7.418143 7.548970 6.426495 9.065276 8.189118 5.589269 8.507824 9.358861 10.302279 11.010591 10.939625 11.622581 2.543549 2.551882 6.524536 7.503789 0.000000 13.166754 2.723469 4.813623 4.035813 6.669645 6.664720 5.877708 7.985622 4.673778 8.981207 10.325849 3.630062 5.423924 11.382122 2.183361 5.946220 1.103563 6.737569 6.196629 7.032690 6.669734 5.732207 8.567395 7.897252 4.395878 8.639574 9.259301 10.256396 10.775956 11.208602 11.695653 2.550577 3.106818 5.644940 6.701615 1.790603 0.000000 12.448791 2.790995 4.180269 2.886218 5.991885 6.012129 5.582723 7.440059 4.350612 8.208228 9.656587 3.041693 4.829273 10.550116 2.180509 5.175306 1.102751 6.293407 5.420527 6.188924 6.464177 5.690956 8.106963 7.540709 4.490213 7.784269 8.339584 9.730277 10.175243 10.320869 10.751317 3.110625 2.514688 4.762272 5.735329 1.789532 1.795035 0.000000 13.402802 7.110272 3.445045 6.468637 4.164671 7.294371 6.682279 8.529159 5.577771 9.387907 10.692764 6.268659 4.215660 11.637871 8.129036 2.169293 7.804821 1.105891 7.746115 6.642810 6.463310 7.562098 8.337303 9.243765 5.594424 9.741980 8.890609 11.275912 10.542186 12.015791 11.320935 8.981995 8.484734 2.540650 2.554475 8.770979 7.601027 7.067057 0.000000 13.360117 5.916392 2.725290 5.826247 4.029756 6.843206 5.922490 8.125880 4.663475 9.198726 10.508830 5.351072 3.642577 11.609968 6.974454 2.183997 6.639066 1.103699 7.251673 6.442331 5.767875 6.620286 7.990062 8.657828 4.384382 9.506160 8.904890 10.931302 10.403437 11.947447 11.460177 7.710249 7.514980 2.552015 3.108046 7.644364 6.259813 6.076790 1.789622 0.000000 12.085127 6.224367 2.798187 5.822000 2.886856 6.016327 5.258443 7.127307 4.356533 8.128258 9.343023 5.386129 3.067941 10.411408 7.460986 2.181728 7.448624 1.102889 6.631018 5.465283 4.871340 6.121595 6.825588 7.792287 4.312093 8.592724 7.729024 9.867250 9.115853 10.865098 10.177620 8.212838 7.839048 3.111183 2.515841 8.506799 7.245342 6.873767 1.788560 1.796663 0.000000 C13H23BrO4 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 0 300.0406999999998 AuxInfo=1/0/N:17,18,15,16,8,10,6,11,7,14,9,12,13,1,4,5,2,3/E:(1,2)(3,4)(12,13)(15,16)(17,18)/CRV:12.3,13.3,15.1,16.1/rA:41BrOOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s2s4s9;s3s5s9;s1s11;s2;s3;s15;s16;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4882616 0.0740439 0.0665629 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= 11781 NPrTT= 58062 LenC2= 10062 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.51D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -821.974812346948 -821.832224419919 0.142587927029 -822.223640485519 -0.391416065600 -822.058853023593 0.164787461927 -822.405470431535 -0.346617407942 -822.440311016237 -0.034840584703 -822.440609044725 -0.000298028488 -822.440948507577 -0.000339462852 -822.440996967716 -0.000048460140 -822.441001030505 -0.000004062788 -822.441001245319 -0.000000214814 -822.441001286120 -0.000000040801 -822.441001287874 -0.000000001754 -822.441001288054 -0.000000000180 -822.441001288094 -0.000000000039 -822.441001288 15 8.095524067028e+02 -4.532625393953e+03 1.591607913978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950766. IVT= 176323 IEndB= 176323 NGot= 939524096 MDV= 604499393 LenX= 604499393 LenY= 604447423 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523455 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340786622. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 125 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.11D+02 5.14D+00. AX will form 125 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 9.72D+01 2.39D+00. 123 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.79D-01 3.44D-02. 123 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 8.28D-05 6.60D-04. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.25D-09 4.34D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.17D-13 6.04D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.02D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 558 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.469 4.358 158.397 -10.196 2.429 133.729 302.901 23.547 248.816 -16.604 9.998 244.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2858.900S 2018-01-25T00:37:46.000+01:00 -18.81078 -18.81003 -18.76815 -18.76559 -10.03673 -10.03587 -9.96113 -9.96047 -9.94787 -9.93995 -9.90802 -9.90476 -9.89925 -9.89826 -9.89756 -9.89381 -9.88771 -1.01574 -1.00943 -0.93697 -0.93524 -0.75644 -0.75095 -0.72081 -0.70588 -0.69920 -0.67462 -0.62994 -0.60431 -0.58843 -0.56167 -0.53258 -0.52261 -0.52003 -0.49072 -0.47172 -0.44963 -0.43821 -0.43073 -0.42288 -0.41801 -0.41072 -0.40236 -0.39376 -0.39066 -0.38444 -0.37510 -0.36638 -0.36464 -0.35815 -0.35266 -0.34571 -0.33553 -0.33260 -0.33046 -0.32376 -0.31997 -0.31147 -0.29919 -0.29787 -0.29357 -0.29007 -0.28129 -0.28053 -0.26362 -0.25797 -0.23466 -0.23288 -0.23271 -0.23215 -0.05784 -0.04965 -0.04786 0.04276 0.04376 0.04680 0.05128 0.05241 0.08104 0.08575 0.09128 0.09836 0.10187 0.10276 0.11185 0.11865 0.12339 0.13366 0.13610 0.14285 0.14982 0.15029 0.15560 0.15877 0.16097 0.16553 0.16627 0.17158 0.17318 0.17559 0.18279 0.18638 0.18747 0.18979 0.19488 0.19686 0.20025 0.20692 0.21535 0.22266 0.23133 0.23790 0.24107 0.24722 0.25650 0.25840 0.26330 0.26788 0.27585 0.27961 0.28614 0.29481 0.29869 0.30269 0.30323 0.30612 0.31379 0.33169 0.33528 0.34226 0.35117 0.36713 0.38120 0.39241 0.39834 0.40411 0.40658 0.41519 0.41884 0.43326 0.43452 0.44646 0.45272 0.46395 0.46765 0.47201 0.48014 0.49088 0.50199 0.50768 0.51989 0.53072 0.53587 0.54473 0.56168 0.57137 0.65164 0.66390 0.70607 0.74003 0.74907 0.76326 0.78239 0.80605 0.82625 0.85052 0.85125 0.86038 0.86132 0.88068 0.88993 0.91308 0.91961 0.92989 0.93883 0.94725 0.97400 0.99322 0.99725 1.00725 1.01405 1.02217 1.04697 1.06954 1.07369 1.07896 1.08238 1.08413 1.09387 1.10289 1.11558 1.11925 1.12833 1.14299 1.17122 1.17742 1.18464 1.22559 1.23867 1.26190 1.27762 1.32973 1.36113 1.45007 1.51182 1.67034 1.70942 1.75438 1.77792 6.54913 22.37695 22.47117 22.48280 22.48973 22.49513 22.55875 22.60066 22.60887 22.61045 22.63224 22.66135 22.68105 22.69102 41.50085 41.51162 41.55303 41.56811 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 Br O O O O 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 -0.054354 -0.265543 -0.265085 -0.232338 -0.231156 -0.402697 -0.408596 -0.368275 -0.310055 -0.382648 -0.312309 0.253147 0.228604 -0.694443 -0.265086 -0.262593 -0.661097 -0.663441 0.212752 0.240813 0.228713 0.219124 0.199958 0.190510 0.278538 0.199795 0.203524 0.225303 0.226932 0.278204 0.279387 0.224677 0.233735 0.227234 0.235658 0.216682 0.228172 0.252740 0.219455 0.227451 0.248606 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 Br O O O O C C C C C C C C C C C C C -0.054354 -0.265543 -0.265085 -0.232338 -0.231156 0.050868 0.039241 0.022193 -0.031518 0.020672 0.139926 0.253147 0.228604 -0.136853 0.193325 0.200300 0.036498 0.032071 0.00000 2.07240251e+00 4.84793858e-01 1.71277043e-01 2.21468760e+02 4.35819279e+00 1.58397492e+02 -1.01956068e+01 2.42851072e+00 1.33729377e+02 -35.8276 -11.0989 -4.0961 -3.4087 0.0002 0.0005 0.0008 5.9730 15.4612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.3326 -9.2667 15.3136 28.8708 37.5950 48.6423 53.6510 66.1654 71.7612 83.2666 95.0585 98.0922 118.2603 137.2112 144.3418 168.1719 191.7054 210.0865 216.4795 232.6668 269.6851 292.3595 323.5331 340.2205 368.0743 400.1902 433.5939 438.4228 520.4346 559.5077 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