Gaussian 09 GINC-KIMIK2099 CBGUSER 000157028 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.0638999999998 0 1 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2178.inp" -scrdir="/scratch/" chk=000157028.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157028 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 79 16 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 78.9183361 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 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 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 (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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 15 40 4 7 8 9 5 6 18 12 19 20 10 13 11 21 22 23 24 25 26 27 11 28 29 30 14 31 32 33 15 16 17 34 35 36 37 38 39 1.9553 1.4297 0.9724 1.5703 1.5204 1.541 1.5459 1.538 1.5214 1.1009 1.4951 1.0908 1.0968 1.5105 1.342 1.3417 1.0874 1.0959 1.0972 1.0957 1.096 1.0958 1.0969 1.5024 1.0935 1.097 1.0866 1.3483 1.0895 1.0847 1.0848 1.5172 1.5094 1.5246 1.0968 1.0881 1.0958 1.0951 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 7 7 8 3 3 3 5 5 6 4 4 4 12 12 19 4 4 10 3 3 11 3 3 3 22 22 23 3 3 3 25 25 26 6 6 6 11 11 28 7 7 10 5 5 14 6 6 32 12 12 15 2 2 2 14 14 17 14 14 14 35 35 36 1 1 1 15 15 38 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 7 8 9 8 9 9 5 6 18 6 18 18 12 19 20 19 20 20 10 13 13 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 10 30 30 14 31 31 32 33 33 15 16 16 14 17 34 17 34 34 35 36 37 36 37 37 15 38 39 38 39 39 107.3661 111.5149 111.2734 109.7098 109.0664 107.4499 107.6772 114.4983 109.883 106.8946 109.04 107.156 109.2187 110.7803 111.5957 109.3675 114.9638 104.7475 104.8633 115.9208 122.2157 121.8271 123.4536 118.0381 118.4951 111.1125 111.2012 112.1266 107.263 108.4207 106.4757 110.9601 112.0854 111.3815 107.6483 107.4131 107.121 112.9298 109.9908 110.0858 108.7763 107.9974 106.8561 123.9233 118.9163 117.1586 127.5231 115.1066 117.365 121.3613 121.2471 117.3913 123.8958 119.5373 116.5667 108.688 109.5642 106.9869 111.2102 110.0424 110.2416 115.6635 110.0346 109.9624 105.4135 107.5593 107.8615 109.8876 106.5797 104.3055 112.6466 112.7472 110.1636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 7 7 7 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 6 6 6 18 18 18 3 3 5 5 18 18 4 4 19 19 20 20 4 4 4 13 13 13 4 4 10 10 3 3 21 21 6 6 28 28 29 29 5 5 31 31 12 12 12 16 16 16 12 12 12 15 15 15 2 2 2 14 14 14 34 34 34 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 17 34 5 6 18 5 6 18 5 6 18 11 21 11 21 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 19 20 12 19 20 12 19 20 10 13 10 13 10 13 14 31 14 31 14 31 11 28 29 11 28 29 32 33 32 33 10 30 10 30 7 30 7 30 7 30 15 16 15 16 2 17 34 2 17 34 35 36 37 35 36 37 1 38 39 1 38 39 1 38 39 -178.4591 -56.7549 62.7494 -78.5195 44.5758 162.979 43.5056 166.6009 -74.9958 162.5587 -74.346 44.0572 -18.9958 162.3464 -142.2859 39.0563 101.2638 -77.3939 51.8289 171.2339 -69.6815 175.2627 -65.3322 53.7523 -68.4321 50.9729 170.0575 -59.6458 60.7385 -179.2583 178.9568 -60.6589 59.3444 61.5973 -178.0184 -58.0151 -171.6158 58.9122 -56.6552 64.8358 -64.6362 179.7964 -53.2622 177.2658 61.6984 -55.182 122.6596 71.0662 -111.0922 -172.1408 5.7008 -122.5321 58.328 5.1219 -174.018 119.6494 -59.4905 35.772 -85.9495 156.5622 -142.0787 96.1998 -21.2885 1.1661 -179.0315 178.8812 -1.3164 -0.7243 179.7609 177.9276 -1.5872 -6.7681 172.7545 115.6355 -64.8419 -128.7402 50.7825 -179.8226 0.0033 -0.6996 179.1263 -115.7982 123.5078 1.0541 64.3712 -56.3228 -178.7765 18.5454 137.8252 -103.5027 -161.6162 -42.3364 76.3357 62.7497 -178.5829 -53.1373 -177.0734 -58.406 67.0395 -54.7348 63.9326 -170.6219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 10878 NPrTT= 53386 LenC2= 10064 LenP2D= 32663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.20D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00177 0.00226 0.00245 0.00301 0.00385 0.00488 0.00558 0.00804 0.01144 0.01292 0.01343 0.01382 0.01628 0.01719 0.01928 0.02798 0.02857 0.02887 0.03913 0.04263 0.04660 0.04742 0.05167 0.05280 0.05304 0.05343 0.05440 0.05465 0.05513 0.05556 0.05616 0.05787 0.05900 0.06024 0.06813 0.07016 0.07090 0.07721 0.08102 0.09403 0.09958 0.10629 0.11095 0.12929 0.14643 0.15350 0.15637 0.15983 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16027 0.16039 0.16066 0.16162 0.16395 0.17284 0.17825 0.18096 0.19148 0.20388 0.21570 0.22263 0.22638 0.22853 0.24869 0.25079 0.26528 0.27427 0.28047 0.28411 0.29045 0.29500 0.29706 0.30568 0.31009 0.31385 0.31828 0.32104 0.33516 0.33575 0.33980 0.34003 0.34048 0.34050 0.34113 0.34131 0.34152 0.34200 0.34243 0.34343 0.34388 0.34402 0.34484 0.34738 0.34840 0.34972 0.35093 0.35283 0.35412 0.35508 0.36171 0.39424 0.52738 0.54976 0.57274 0.57784 RFO step: Lambda=-1.73262203D-08. 1 2 0.00076603 0.00000048 0.00000041 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.87399 2.77744 1.87819 2.98463 2.89013 2.93678 2.94635 2.95792 2.88572 2.09814 2.85851 2.08835 2.09617 2.87676 2.56434 2.56733 2.07939 2.09157 2.09086 2.08606 2.09326 2.08481 2.08973 2.87235 2.10417 2.09248 2.07686 2.57819 2.08274 2.07285 2.07267 2.89238 2.86895 2.91001 2.09718 2.08364 2.08495 2.09476 2.07827 2.07886 1.88626 1.91160 1.95041 1.90555 1.91009 1.90090 1.88452 1.96000 1.91226 1.88171 1.92960 1.88285 1.89555 1.97026 1.91025 1.88680 1.93773 1.90041 1.85403 2.00233 2.14363 2.13722 2.16987 2.02758 2.08565 1.93635 1.91810 1.95978 1.87902 1.89155 1.87627 1.92836 1.93767 1.93160 1.89214 1.88474 1.88776 1.95555 1.91157 1.92448 1.90565 1.92260 1.84035 2.15114 2.09154 2.04050 2.22031 2.00709 2.05578 2.12227 2.12556 2.03535 2.06845 2.18774 2.02693 1.88390 1.94052 1.92460 1.91250 1.90833 1.89386 1.95255 1.91244 1.95402 1.89779 1.86812 1.87634 1.93195 1.82609 1.81890 1.95988 1.96506 1.95162 -3.05718 -0.95907 1.14239 -1.31108 0.84033 2.90028 0.80854 2.95996 -1.26328 2.89208 -1.23969 0.82026 -0.35913 2.79663 -2.50288 0.65288 1.72375 -1.40367 0.94190 3.01792 -1.17776 3.06240 -1.14477 0.94274 -1.15401 0.92201 3.00951 -1.16244 0.93749 3.03405 3.03410 -1.14916 0.94740 0.96147 3.06139 -1.12523 3.04621 0.87856 -1.13370 0.90455 -1.26310 3.00782 -1.16582 2.94971 0.93745 -1.04999 2.08587 1.11927 -2.02805 -3.10128 0.03457 -2.42949 0.70761 -0.27700 2.86010 1.75822 -1.38787 0.67503 -1.44236 2.82319 -2.46085 1.70494 -0.31269 0.01042 -3.13562 -3.13735 -0.00020 -0.00156 3.13815 3.12542 -0.01805 -0.13802 3.00539 1.98278 -1.15699 -2.28724 0.85618 -3.10626 0.02269 0.03993 -3.11431 -2.31609 1.85147 -0.22218 0.83699 -1.27864 2.93090 0.36008 2.46617 -1.73689 -2.79389 -0.68780 1.39233 1.08183 3.11560 -0.94619 -3.12026 -1.08649 1.13490 -1.03769 0.99608 -3.06571 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00016 -0.00016 -0.00021 -0.00021 -0.00021 -0.00020 0.00003 -0.00006 0.00007 -0.00002 -0.00015 -0.00005 -0.00008 -0.00007 0.00003 0.00000 0.00129 0.00124 0.00137 0.00120 0.00115 0.00128 -0.00060 -0.00055 -0.00054 -0.00066 -0.00061 -0.00059 -0.00060 -0.00055 -0.00054 -0.00001 -0.00025 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00007 0.00000 0.00010 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00005 0.00004 0.00009 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00007 -0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00007 -0.00002 0.00006 -0.00001 0.00007 -0.00003 -0.00004 0.00001 0.00002 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0.00183 0.00173 0.00192 -0.00063 -0.00060 -0.00061 -0.00062 -0.00058 -0.00059 -0.00072 -0.00068 -0.00070 3.87398 2.77719 1.87820 2.98461 2.89014 2.93678 2.94637 2.95786 2.88575 2.09816 2.85849 2.08837 2.09618 2.87676 2.56432 2.56732 2.07940 2.09157 2.09087 2.08606 2.09327 2.08480 2.08973 2.87239 2.10418 2.09247 2.07686 2.57820 2.08275 2.07285 2.07267 2.89245 2.86895 2.91011 2.09720 2.08368 2.08493 2.09475 2.07827 2.07887 1.88630 1.91159 1.95044 1.90555 1.91006 1.90090 1.88454 1.96000 1.91225 1.88175 1.92965 1.88280 1.89551 1.97029 1.91034 1.88674 1.93768 1.90039 1.85401 2.00229 2.14364 2.13724 2.16994 2.02751 2.08565 1.93636 1.91805 1.95976 1.87903 1.89157 1.87630 1.92834 1.93763 1.93162 1.89218 1.88473 1.88778 1.95548 1.91156 1.92454 1.90564 1.92267 1.84032 2.15110 2.09156 2.04052 2.22025 2.00709 2.05584 2.12226 2.12556 2.03535 2.06840 2.18774 2.02697 1.88403 1.94053 1.92470 1.91226 1.90839 1.89379 1.95245 1.91243 1.95409 1.89778 1.86806 1.87646 1.93192 1.82617 1.81891 1.95981 1.96505 1.95166 -3.05683 -0.95892 1.14252 -1.31129 0.84019 2.90010 0.80831 2.95979 -1.26348 2.89188 -1.23982 0.82009 -0.35899 2.79679 -2.50275 0.65303 1.72389 -1.40352 0.94195 3.01796 -1.17773 3.06244 -1.14473 0.94276 -1.15398 0.92203 3.00952 -1.16258 0.93735 3.03392 3.03397 -1.14929 0.94728 0.96136 3.06129 -1.12532 3.04599 0.87830 -1.13396 0.90430 -1.26339 3.00754 -1.16602 2.94948 0.93722 -1.05013 2.08566 1.11915 -2.02824 -3.10146 0.03434 -2.42859 0.70850 -0.27598 2.86111 1.75918 -1.38691 0.67540 -1.44193 2.82364 -2.46042 1.70544 -0.31218 0.01050 -3.13562 -3.13733 -0.00027 -0.00145 3.13824 3.12551 -0.01798 -0.13839 3.00505 1.98234 -1.15741 -2.28768 0.85576 -3.10601 0.02265 0.04020 -3.11433 -2.31714 1.85046 -0.22300 0.83620 -1.27938 2.93034 0.36218 2.46819 -1.73469 -2.79207 -0.68606 1.39425 1.08120 3.11500 -0.94680 -3.12087 -1.08707 1.13431 -1.03841 0.99539 -3.06641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.005938 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.883879e-08 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 15 40 4 7 8 9 5 6 18 12 19 20 10 13 11 21 22 23 24 25 26 27 11 28 29 30 14 31 32 33 15 16 17 34 35 36 37 38 39 2.05 1.4698 0.9939 1.5794 1.5294 1.5541 1.5591 1.5653 1.5271 1.1103 1.5127 1.1051 1.1092 1.5223 1.357 1.3586 1.1004 1.1068 1.1064 1.1039 1.1077 1.1032 1.1058 1.52 1.1135 1.1073 1.099 1.3643 1.1021 1.0969 1.0968 1.5306 1.5182 1.5399 1.1098 1.1026 1.1033 1.1085 1.0998 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 4 7 7 8 3 3 3 5 5 6 4 4 4 12 12 19 4 4 10 3 3 11 3 3 3 22 22 23 3 3 3 25 25 26 6 6 6 11 11 28 7 7 10 5 5 14 6 6 32 12 12 15 2 2 2 14 14 17 14 14 14 35 35 36 1 1 1 15 15 38 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 7 8 9 8 9 9 5 6 18 6 18 18 12 19 20 19 20 20 10 13 13 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 10 30 30 14 31 31 32 33 33 15 16 16 14 17 34 17 34 34 35 36 37 36 37 37 15 38 39 38 39 39 108.0749 109.5265 111.7505 109.1801 109.4401 108.9138 107.9753 112.3 109.5642 107.8139 110.5578 107.8792 108.6071 112.8873 109.449 108.1056 111.0237 108.8853 106.228 114.7248 122.8208 122.4535 124.3244 116.1716 119.4991 110.9449 109.8988 112.2871 107.6598 108.3776 107.5021 110.4868 111.0204 110.6725 108.4119 107.9874 108.1607 112.0449 109.5252 110.2646 109.1857 110.1571 105.4443 123.2512 119.8366 116.9121 127.2142 114.9977 117.7876 121.5969 121.7856 116.6171 118.5137 125.3482 116.1344 107.9396 111.1836 110.2716 109.5783 109.3391 108.5101 111.8729 109.5746 111.9569 108.7356 107.0356 107.5066 110.6925 104.6271 104.2154 112.293 112.5897 111.8194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 7 7 7 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 6 6 6 18 18 18 3 3 5 5 18 18 4 4 19 19 20 20 4 4 4 13 13 13 4 4 10 10 3 3 21 21 6 6 28 28 29 29 5 5 31 31 12 12 12 16 16 16 12 12 12 15 15 15 2 2 2 14 14 14 34 34 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 17 34 5 6 18 5 6 18 5 6 18 11 21 11 21 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 19 20 12 19 20 12 19 20 10 13 10 13 10 13 14 31 14 31 14 31 11 28 29 11 28 29 32 33 32 33 10 30 10 30 7 30 7 30 7 30 15 16 15 16 2 17 34 2 17 34 35 36 37 35 36 37 1 38 39 1 38 39 1 38 -175.1633 -54.9504 65.4539 -75.1196 48.1476 166.1737 46.326 169.5932 -72.3807 165.7041 -71.0288 46.9973 -20.5768 160.2352 -143.4046 37.4074 98.7637 -80.4243 53.9671 172.9142 -67.4807 175.4626 -65.5902 54.0149 -66.12 52.8271 172.4322 -66.6028 53.7141 173.8383 173.8412 -65.8419 54.2823 55.0879 175.4048 -64.471 174.5352 50.3378 -64.9563 51.8271 -72.3704 172.3355 -66.7965 169.006 53.712 -60.1598 119.5116 64.1296 -116.199 -177.6905 1.9809 -139.1998 40.5429 -15.8707 163.8719 100.7384 -79.519 38.6765 -82.6412 161.7567 -140.9962 97.6861 -17.916 0.5969 -179.6578 -179.7569 -0.0115 -0.0895 179.8029 179.0732 -1.0343 -7.9082 172.1964 113.6047 -66.2907 -131.0491 49.0555 -177.9758 1.2998 2.2879 -178.4365 -132.702 106.0812 -12.7299 47.9561 -73.2606 167.9283 20.6308 141.3012 -99.5165 -160.0782 -39.4078 79.7745 61.9843 178.5105 -54.213 -178.7775 -62.2514 65.0251 -59.4551 57.0711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.0638999999998 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169828 0.000000 9.150880 6.908894 0.000000 7.670936 5.390539 1.570256 0.000000 6.654226 4.748625 2.614159 1.537954 0.000000 7.650824 4.913225 2.530880 1.521399 2.491305 0.000000 9.729270 7.309193 1.520389 2.555076 3.289339 2.856936 0.000000 9.471167 7.651441 1.540974 2.568297 2.960098 3.887344 2.493361 0.000000 10.140241 7.782533 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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 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 C 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 H 1S|2S|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 1.21208 0.76949 1.05197 1.35169 1.26784 0.26870 0.54355 0.46123 0.02437 0.01980 0.02541 1.13229 0.85950 0.94254 0.90924 1.12007 1.03541 1.30974 0.31030 0.30540 0.49153 1.17435 0.81394 0.72600 0.51756 0.85474 0.86293 0.86382 -0.01095 -0.03477 -0.06066 1.17431 0.81394 0.71966 0.67623 0.85411 0.86947 0.90645 0.02029 0.08765 0.17587 1.17419 0.81405 0.72186 0.68277 0.87023 0.91620 0.91944 0.08337 0.21269 0.17776 1.17444 0.81395 0.75901 0.31850 0.76919 0.89662 0.89916 0.14391 -0.24876 -0.19737 1.17443 0.81400 0.75152 0.49595 0.86843 0.87766 0.85242 0.20066 0.10082 0.11782 1.17423 0.81424 0.72547 0.71525 0.92395 0.87220 0.92373 0.24289 0.14390 0.25204 1.17425 0.81419 0.72655 0.69851 0.89890 0.93299 0.88216 0.19813 0.25317 0.17043 1.17418 0.81409 0.72391 0.69824 0.90261 0.91838 0.89773 0.15167 0.20679 0.16173 1.17441 0.81412 0.75009 0.50535 0.84664 0.87998 0.87645 0.09426 0.11692 0.15971 1.17442 0.81391 0.75133 0.52494 0.89844 0.79252 0.90722 0.09319 0.21554 0.18900 1.17437 0.81416 0.74655 0.65436 0.78924 0.93637 0.92219 0.27562 0.28802 0.23106 1.17440 0.81399 0.75379 0.35861 0.88913 0.80980 0.87825 -0.09185 0.13570 -0.20525 1.17438 0.81398 0.74341 0.59597 0.89345 0.74039 0.94505 0.12788 -0.00550 0.20607 1.17414 0.81425 0.72128 0.73996 0.94034 0.93001 0.88464 0.25755 0.22961 0.17269 1.17441 0.81405 0.73087 0.81576 0.75159 0.96922 0.90332 0.09672 0.34648 0.17865 0.52014 0.25865 0.52070 0.22404 0.51723 0.24976 0.52078 0.25525 0.51557 0.26712 0.51456 0.26963 0.51677 0.24912 0.51564 0.27421 0.51384 0.23931 0.51499 0.27123 0.51579 0.25194 0.51394 0.25459 0.52146 0.26845 0.52179 0.24901 0.51948 0.25329 0.51935 0.24762 0.52124 0.22938 0.51935 0.24713 0.51007 0.22913 0.51482 0.26201 0.51205 0.18558 0.51171 0.17267 0.49405 0.15940 -1.3323 -1.5644 -0.8390 2.2195 -122.2769 -113.8860 -110.3384 0.2639 -0.0043 -1.6308 -6.7764 1.6144 5.1620 0.2639 -0.0043 -1.6308 -230.8950 29.0475 -10.2717 -60.4679 10.7349 -14.4409 -45.5243 8.7635 -5.9863 11.2455 -8451.9514 -994.1998 -765.0444 251.3136 23.7528 40.5363 10.2095 -36.5414 -0.9936 -1517.1289 -1423.9289 -291.8409 36.0956 -8.3663 21.0055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.0638999999998 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301706 0.000000 9.159165 7.176541 0.000000 7.697707 5.796706 1.579398 0.000000 6.645949 4.882838 2.611647 1.565262 0.000000 7.727370 5.395608 2.538043 1.527057 2.541777 0.000000 9.642317 7.254751 1.529391 2.539345 3.210853 2.854915 0.000000 9.466810 7.846254 1.554078 2.593986 2.975235 3.917968 2.517199 0.000000 10.203531 8.275348 1.559139 2.558020 3.951112 3.104322 2.513131 2.518252 0.000000 8.179338 5.404004 3.054398 2.567875 3.107111 1.522318 2.533891 4.412400 3.824183 0.000000 9.245918 6.539648 2.554995 2.884243 3.407931 2.522849 1.358573 3.736033 3.432694 1.519983 0.000000 5.205056 3.550653 3.963579 2.565129 1.512660 2.959472 4.511790 4.440506 5.117790 3.589513 4.376139 0.000000 7.741928 5.574872 3.602691 2.533700 3.582266 1.356988 4.079345 4.973202 3.704267 2.525057 3.709633 3.586824 0.000000 4.358927 2.426662 5.081392 3.783419 2.577944 3.908382 5.339974 5.527135 6.329633 4.134360 4.968086 1.364317 4.505111 0.000000 2.967307 1.469759 6.400997 4.965103 3.944283 4.895007 6.742237 6.900783 7.507630 5.232584 6.282403 2.489525 5.129549 1.530583 0.000000 5.071428 2.879835 5.474710 4.493934 3.157806 4.619319 5.369078 5.805920 6.888856 4.367907 4.900977 2.561817 5.465672 1.518184 2.587403 0.000000 2.050029 2.483391 7.354727 5.991597 4.769914 6.198091 7.786589 7.575731 8.531635 6.581918 7.476519 3.432843 6.496523 2.508708 1.539909 3.193214 0.000000 7.664399 6.154510 2.190929 1.110288 2.179424 2.155600 3.472789 2.915813 2.659662 3.502499 3.928862 2.849640 2.618586 4.195542 5.165411 5.159213 6.096429 0.000000 7.044435 4.967458 2.773293 2.196186 1.105108 2.885473 2.831912 3.109296 4.274302 2.878715 2.884647 2.169983 4.116332 2.750386 4.261523 2.764102 5.086773 3.087996 0.000000 6.863659 5.565254 2.870386 2.181655 1.109244 3.482516 3.706673 2.641515 4.176071 4.138195 4.211387 2.145870 4.448027 3.159092 4.448488 3.688312 4.960810 2.444538 1.771109 0.000000 10.546224 8.178466 2.243738 3.524610 4.058742 3.952325 1.100366 2.689698 3.002848 3.527213 2.128088 5.442484 5.151051 6.216074 7.671206 6.075989 8.631957 4.382938 3.560678 4.367224 0.000000 9.268457 7.996274 2.206792 2.804045 3.170910 4.262532 3.487985 1.106809 2.817080 5.058290 4.628512 4.464827 5.121014 5.654888 6.901180 6.148540 7.462519 2.699657 3.621288 2.585531 3.766436 0.000000 10.564273 8.884967 2.193137 3.548708 4.044247 4.723591 2.806105 1.106437 2.689638 5.077119 4.151107 5.527528 5.755614 6.582746 7.982204 6.757185 8.657269 3.856834 4.045678 3.721627 2.565576 1.786684 0.000000 9.052075 7.453997 2.221481 2.931020 2.724422 4.245007 2.747942 1.103896 3.502505 4.522327 3.805869 4.189629 5.428704 5.086370 6.527810 5.144227 7.081337 3.432524 2.600801 2.268532 2.845029 1.792771 1.782536 0.000000 10.168928 8.560654 2.206094 2.855241 4.199498 3.619461 3.481578 2.719130 1.107706 4.628305 4.419812 5.264422 3.996008 6.571914 7.650174 7.298851 8.572522 2.511836 4.745520 4.225778 3.957843 2.562259 2.944084 3.780695 0.000000 10.193168 8.100291 2.209532 2.754446 4.281375 2.725522 2.817759 3.493866 1.103232 3.441655 3.329236 5.236335 3.049430 6.397984 7.465788 7.023415 8.630745 2.875825 4.609975 4.734893 3.469965 3.803267 3.740169 4.381300 1.793348 0.000000 11.217450 9.215992 2.207065 3.529559 4.795606 4.042885 2.719434 2.799644 1.105838 4.490832 3.773260 6.071908 4.693986 7.234888 8.484733 7.647318 9.487700 3.723251 4.951482 4.944950 2.800553 3.245155 2.512783 3.780100 1.790652 1.788995 0.000000 7.393677 4.478879 3.734097 3.011539 2.986159 2.165718 3.205441 4.881882 4.745877 1.113476 2.159299 3.161929 3.100357 3.363378 4.448011 3.415924 5.787769 3.960298 2.593594 4.065882 4.131373 5.505663 5.644390 4.756661 5.478261 4.473064 5.439758 0.000000 8.715875 5.799230 3.914458 3.494918 4.168438 2.170533 3.305486 5.364407 4.370325 1.107291 2.167116 4.479981 2.657949 4.924971 5.835434 5.167205 7.275866 4.298118 3.972709 5.211986 4.202643 6.005699 5.938615 5.560664 5.204387 3.741529 4.965638 1.767086 0.000000 9.873176 6.996406 3.545836 3.969491 4.328315 3.520412 2.130565 4.574737 4.348185 2.242861 1.099027 5.228156 4.620898 5.620237 6.920094 5.300565 8.109401 5.025511 3.623683 5.115155 2.447265 5.551117 4.839969 4.529464 5.390026 4.214869 4.497913 2.630190 2.541838 0.000000 5.050064 3.802553 4.286992 2.753442 2.216275 3.063313 5.074206 4.830794 5.173465 4.047310 4.991793 1.102139 3.288212 2.116147 2.635271 3.534986 3.570184 2.627633 3.111521 2.679834 6.060700 4.652633 5.922587 4.784409 5.139319 5.206245 6.215169 3.797005 4.810823 5.927108 0.000000 7.688972 5.951274 3.907773 2.781391 3.857874 2.145779 4.718489 5.107584 3.811908 3.532442 4.591967 3.776251 1.096904 4.831962 5.313034 5.986538 6.558223 2.399542 4.616686 4.528296 5.760315 5.019759 5.911394 5.658357 3.790782 3.248919 4.865616 4.064224 3.747416 5.573392 3.187129 0.000000 8.052778 5.686829 4.496224 3.541157 4.488575 2.147644 4.712853 5.942792 4.512947 2.774080 4.086608 4.347678 1.096811 5.044332 5.506409 5.924182 6.966448 3.714215 4.883703 5.432946 5.756793 6.169128 6.668780 6.372931 4.897169 3.690468 5.405279 3.294530 2.462950 4.820653 4.077045 1.866609 0.000000 3.095268 2.126516 6.356728 4.820143 4.073538 4.683194 6.873426 6.946568 7.279084 5.287783 6.463078 2.565941 4.650066 2.167791 1.109782 3.512008 2.165186 4.816395 4.623470 4.580150 7.870236 6.831853 8.041045 6.738589 7.314211 7.162962 8.318295 4.678397 5.818339 7.206266 2.234196 4.656399 5.022988 0.000000 6.147035 3.778727 4.769565 4.038094 2.799256 4.196655 4.461567 5.115864 6.233288 3.728045 4.000196 2.746473 5.241055 2.183555 3.515018 1.102613 4.236761 4.875125 2.067549 3.398838 5.089079 5.623363 5.983203 4.425638 6.760001 6.406972 6.890846 2.836121 4.591607 4.327920 3.825159 5.871964 5.725020 4.300864 0.000000 4.985059 2.400832 6.285638 5.277499 4.091768 5.123763 6.028609 6.763397 7.645462 4.683705 5.344681 3.360323 5.850481 2.155123 2.706546 1.103309 3.392935 5.970851 3.662946 4.735068 6.747014 7.157558 7.690036 6.134185 8.119705 7.658984 8.402927 3.614107 5.297328 5.598609 4.214611 6.456967 6.121640 3.697264 1.792915 0.000000 5.009388 3.479766 6.053428 5.167564 3.681194 5.527183 6.016673 6.118052 7.526325 5.347220 5.714477 3.175340 6.408994 2.189098 3.039608 1.108497 3.093677 5.759885 3.300128 3.911257 6.613644 6.393107 7.046931 5.324061 7.867263 7.786914 8.246026 4.445714 6.205730 6.095739 4.114141 6.840106 6.945040 4.032665 1.777827 1.783776 0.000000 2.559454 3.448604 7.120122 5.795213 4.570670 6.240232 7.733620 7.173004 8.260499 6.811169 7.612786 3.351523 6.555035 2.801693 2.205833 3.641430 1.099775 5.755860 5.038301 4.535958 8.550259 6.922914 8.253319 6.703522 8.180379 8.461803 9.215088 6.138953 7.596112 8.339100 3.365071 6.474659 7.165879 2.512398 4.565639 4.113659 3.415434 0.000000 2.553511 2.738575 7.729179 6.485639 5.125105 6.720881 8.004990 7.865920 9.022885 6.898653 7.663391 3.953713 7.176347 2.828756 2.209743 2.953808 1.100085 6.731084 5.226724 5.288508 8.766982 7.850661 8.908307 7.237519 9.147170 9.172394 9.914605 6.006274 7.617910 8.183753 4.339565 7.353386 7.629919 3.103069 4.027555 3.040591 2.576208 1.821826 0.000000 2.741987 0.993896 8.071573 6.641647 5.761097 6.218701 8.208974 8.735111 9.116219 6.302360 7.492345 4.355503 6.251086 3.288714 2.013571 3.791828 2.616576 6.902740 5.918374 6.389569 9.149525 8.819414 9.790706 8.361641 9.344485 8.909859 10.087081 5.409364 6.629662 7.953532 4.441618 6.537169 6.299435 2.415831 4.740804 3.274941 4.251105 3.631238 2.923311 0.000000 0.8468553 0.1168085 0.1154601 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10878 NPrTT= 53386 LenC2= 10031 LenP2D= 32466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.31D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 212 212 212 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -672.604758141613 -672.063461031127 0.541297110485 -672.986068901018 -0.922607869890 -673.007268072475 -0.021199171457 -673.013379224146 -0.006111151671 -673.014347428049 -0.000968203904 -673.014388915651 -0.000041487601 -673.014398180830 -0.000009265180 -673.014398582425 -0.000000401595 -673.014398710797 -0.000000128372 -673.014398717923 -0.000000007126 -673.014398718430 -0.000000000507 -673.014398718412 0.000000000018 -673.014398718478 -0.000000000066 -673.014398718 14 6.614481358184e+02 -3.992721964985e+03 1.441479983328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086973. IVT= 162935 IEndB= 162935 NGot= 2818572288 MDV= 2538665323 LenX= 2538665323 LenY= 2538617793 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.24177210e-01 -6.15488872e-01 -3.30073979e-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 35 8 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 0.025190702 0.000554358 0.012453635 -0.014597870 0.026422040 -0.008725915 -0.005112313 -0.002759813 -0.002022404 -0.008194856 0.006574063 -0.002023671 0.001540198 -0.012513634 0.003190493 -0.007987804 -0.005645397 -0.000088598 0.002895393 -0.006732883 0.005282749 0.000378886 -0.002462735 -0.001989001 -0.000728277 0.002941288 0.003646895 -0.004486983 -0.000445966 0.002152231 0.002218031 0.005394773 -0.005446374 0.008442994 -0.000929373 0.006302316 0.001303252 0.004208529 0.005269059 -0.006067193 0.005077870 -0.015227190 -0.011091110 -0.011714749 0.000193220 0.013293901 0.008514183 -0.002121665 -0.010584787 -0.009487838 -0.010233400 0.000555251 -0.000266355 0.005631572 0.000993638 0.005219976 -0.006302745 -0.005779415 -0.008552322 0.000601356 -0.006550397 -0.005869743 -0.001933734 0.002833325 -0.003879972 0.005343694 -0.006317990 0.000322829 0.000012114 0.003822686 -0.001747817 -0.004285437 0.002099056 -0.004490443 0.006255191 0.002082141 0.005341082 0.000290437 -0.005160203 -0.001849206 -0.002760350 0.009177963 0.002093496 -0.007221616 0.002470915 0.007229844 0.001018975 -0.002100851 0.005112748 -0.007008727 -0.001184538 -0.002103961 0.009256176 0.002657647 -0.002257247 0.007063156 0.001816560 0.008029635 0.000916227 -0.001796490 -0.011977461 0.006092984 -0.008212357 -0.002943562 0.001401455 0.006059100 0.005212142 -0.000977564 0.003395674 -0.003911938 -0.008025807 -0.001299348 -0.004855186 0.000175870 -0.003301411 0.002651675 -0.003569934 0.017326880 0.006497071 0.007414324 0.026422040 0.006828315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.030318144821 -673.030321783513 -0.000003638691 -673.030321737433 0.000000046080 -673.030321803560 -0.000000066128 -673.030321804053 -0.000000000492 -673.030321804317 -0.000000000265 -673.030321804361 -0.000000000044 -673.030321804 7 6.605452046938e+02 -3.960800847588e+03 1.426016537793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086973. IVT= 162935 IEndB= 162935 NGot= 2818572288 MDV= 2538665323 LenX= 2538665323 LenY= 2538617793 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= 23653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761038 -9.967688 -9.957485 -9.917912 -9.914931 -9.906875 -9.906616 -9.903345 -9.899135 -9.898848 -9.898570 -9.894321 -9.887478 -9.885126 -9.881129 -9.878769 -0.932307 -0.776945 -0.759303 -0.737490 -0.711778 -0.696158 -0.670907 -0.649554 -0.616931 -0.615276 -0.605711 -0.581514 -0.546292 -0.522426 -0.491285 -0.477093 -0.461926 -0.443557 -0.423530 -0.421699 -0.418707 -0.409075 -0.394698 -0.389754 -0.375798 -0.373654 -0.365738 -0.362553 -0.353844 -0.348183 -0.344941 -0.341719 -0.336799 -0.324067 -0.317472 -0.310098 -0.306700 -0.301770 -0.293376 -0.281258 -0.267948 -0.265753 -0.255051 -0.248558 -0.225187 -0.214477 -0.211893 -0.208009 -0.067576 -0.020987 -0.014921 -0.011582 0.030053 0.037736 0.050277 0.072083 0.078097 0.088329 0.101793 0.102855 0.110795 0.112275 0.118826 0.122241 0.127001 0.127815 0.134932 0.136467 0.139167 0.147636 0.150732 0.155010 0.156726 0.158461 0.163842 0.166710 0.173786 0.179806 0.185105 0.186739 0.192150 0.199344 0.210459 0.215867 0.219089 0.224173 0.227276 0.235854 0.242078 0.254429 0.261537 0.264339 0.271137 0.280039 0.284651 0.294526 0.299106 0.306804 0.313731 0.323520 0.328511 0.337635 0.340743 0.362568 0.365386 0.368758 0.376183 0.385124 0.387573 0.397803 0.401037 0.405426 0.411089 0.418038 0.433169 0.441688 0.448867 0.454907 0.459818 0.461835 0.466243 0.477204 0.485377 0.495089 0.500540 0.512603 0.529591 0.537412 0.544139 0.556272 0.575086 0.585320 0.595753 0.608844 0.624756 0.651468 0.652910 0.665631 0.688576 0.705859 0.719065 0.731640 0.776898 0.806102 0.824096 0.851233 0.880833 0.898487 0.906841 0.918079 0.925437 0.942296 0.953364 0.973116 0.988975 0.996697 1.009832 1.031088 1.057594 1.058714 1.073121 1.095021 1.096120 1.117527 1.130290 1.145477 1.151261 1.158254 1.163972 1.178044 1.193918 1.211875 1.226309 1.227206 1.243488 1.251621 1.314121 1.328641 1.343056 1.384204 1.445077 1.463085 1.514164 1.681056 6.531017 22.377705 22.431303 22.496039 22.534258 22.569741 22.601625 22.631873 22.645660 22.656940 22.666415 22.685850 22.714235 22.726865 22.736697 22.778379 41.505628 29.118371 15.959445 15.957487 15.960019 15.956110 15.956193 15.957290 15.955207 15.956239 15.956305 15.956204 15.955689 15.955694 15.956332 15.955338 15.956156 2.492486 1.343976 1.085067 1.218279 1.432321 1.455745 1.464964 1.392689 1.413668 1.341635 1.478694 1.428805 1.553398 1.336465 1.352268 1.217108 1.315796 1.251946 1.076169 1.137306 1.155067 1.218146 1.039261 1.059807 1.049749 1.118962 1.048109 1.101425 1.124604 1.060958 1.218662 1.098147 1.108960 1.155897 1.264944 1.319626 1.236233 1.341170 1.377244 1.824116 1.401560 1.334216 0.790581 0.749973 2.159716 1.218630 1.254050 1.185926 1.346046 1.375254 1.424787 1.399915 0.554032 0.318068 0.742439 1.161006 1.069427 1.086390 1.101550 1.095416 1.082982 1.184668 1.071208 1.129145 1.062968 1.136835 1.146973 1.122131 1.219951 1.245718 1.280742 1.292290 1.299397 1.120239 1.180277 1.120376 1.128961 1.239865 1.198779 1.160457 1.344356 1.184253 1.330832 1.229157 1.164724 1.380393 1.358683 1.415208 1.462899 1.435398 1.377051 1.446066 1.109784 1.480809 1.313084 1.261238 1.602227 1.698363 1.553928 1.324884 1.712112 1.573052 1.518964 1.687843 1.721270 1.696246 2.004535 1.879942 2.057478 1.845682 1.893183 1.642537 1.996931 1.963762 1.991946 1.848469 1.874362 1.553271 1.737202 1.629067 1.609139 1.765103 1.657876 1.810086 2.134349 2.265890 1.989354 1.877155 2.031623 2.314725 2.345531 2.218335 2.292276 2.595715 2.386087 2.224348 2.227753 1.914237 2.420407 1.983038 2.186787 2.080273 2.402122 2.515297 2.347555 2.870346 2.913762 2.843675 3.180695 2.960723 2.899484 2.935318 3.047674 3.077922 2.725146 2.911062 2.975059 2.970925 2.813385 2.937806 2.868859 2.643597 2.738485 2.647253 2.795362 2.861022 2.634361 2.672939 2.715446 2.624963 2.645388 2.825569 2.709517 2.695362 2.648878 2.723429 2.755831 2.930513 2.895064 2.871446 2.890076 3.035136 3.053505 4.788997 3.105544 57.407179 57.405188 57.394821 57.400068 57.405188 57.378867 57.401699 57.398696 57.398874 57.399405 57.394453 57.394548 57.396861 57.389436 57.399039 105.849673 6.605452046938D+02 PT4351.600S 2017-08-31T06:35:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O 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 0.003860 -0.416019 0.293032 -0.297998 -0.572556 0.671366 -0.253706 -0.787909 -0.749272 -0.649335 -0.217936 -0.360507 -0.831929 0.483451 -0.235088 -0.864481 -0.781080 0.221203 0.255263 0.233007 0.223964 0.217309 0.215812 0.234103 0.210148 0.246847 0.213780 0.232267 0.231464 0.210092 0.229195 0.227224 0.233033 0.249382 0.233522 0.260793 0.223164 0.302364 0.315619 0.346553 0.00000 -9.90687 -9.90662 -9.90335 -9.89914 -9.89885 -9.89857 -9.89432 -9.88748 -9.88513 -9.88113 -9.87877 -0.93231 -0.77695 -0.75930 -0.73749 -0.71178 -0.69616 -0.67091 -0.64955 -0.61693 -0.61528 -0.60571 -0.58151 -0.54629 -0.52243 -0.49128 -0.47709 -0.46193 -0.44356 -0.42353 -0.42170 -0.41871 -0.40907 -0.39470 -0.38975 -0.37580 -0.37365 -0.36574 -0.36255 -0.35384 -0.34818 -0.34494 -0.34172 -0.33680 -0.32407 -0.31747 -0.31010 -0.30670 -0.30177 -0.29338 -0.28126 -0.26795 -0.26575 -0.25505 -0.24856 -0.22519 -0.21448 -0.21189 -0.20801 -0.06758 -0.02099 -0.01492 -0.01158 0.03005 0.03774 0.05028 0.07208 0.07810 0.08833 0.10179 0.10286 0.11080 0.11227 0.11883 0.12224 0.12700 0.12782 0.13493 0.13647 0.13917 0.14764 0.15073 0.15501 0.15673 0.15846 0.16384 0.16671 0.17379 0.17981 0.18511 0.18674 0.19215 0.19934 0.21046 0.21587 0.21909 0.22417 0.22728 0.23585 0.24208 0.25443 0.26154 0.26434 0.27114 0.28004 0.28465 0.29453 0.29911 0.30680 0.31373 0.32352 0.32851 0.33764 0.34074 0.36257 0.36539 0.36876 0.37618 0.38512 0.38757 0.39780 0.40104 0.40543 0.41109 0.41804 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-0.03714 -0.22179 0.06877 -0.25288 0.22240 0.02334 -0.02187 -0.14449 -0.08906 -0.35985 -0.02656 -0.00681 0.00913 0.03585 0.00320 -0.00356 0.00200 0.00274 -0.00539 0.00538 -0.00379 -0.00115 0.01641 0.00212 0.03532 -0.03415 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.21391 0.76806 1.04550 1.32532 1.28218 0.29382 0.54868 0.49391 0.02362 0.02242 0.02696 1.13236 0.85946 0.94446 0.92645 1.09213 1.09256 1.25033 0.30538 0.36900 0.47745 1.17439 0.81396 0.72515 0.52613 0.84951 0.85748 0.85727 -0.00272 -0.02191 -0.06705 1.17435 0.81396 0.71797 0.68506 0.84910 0.86569 0.89682 0.04849 0.07845 0.18688 1.17425 0.81410 0.72006 0.68648 0.85905 0.90864 0.91005 0.08633 0.20836 0.16890 1.17448 0.81396 0.76008 0.33787 0.74500 0.89029 0.91051 0.16526 -0.26149 -0.19185 1.17446 0.81403 0.75125 0.50846 0.84632 0.88140 0.85233 0.21080 0.07718 0.12537 1.17426 0.81426 0.72407 0.72449 0.91995 0.86596 0.91697 0.23374 0.14848 0.25181 1.17428 0.81421 0.72476 0.71159 0.88898 0.92970 0.87891 0.19339 0.24695 0.17540 1.17422 0.81414 0.72170 0.71530 0.90049 0.91007 0.88410 0.17043 0.19638 0.15583 1.17445 0.81415 0.74989 0.52443 0.82676 0.88513 0.86856 0.11699 0.10923 0.14777 1.17445 0.81394 0.75043 0.54478 0.88742 0.76808 0.92316 0.07247 0.22991 0.14655 1.17439 0.81420 0.74448 0.66099 0.77809 0.93007 0.92195 0.30201 0.30407 0.19780 1.17444 0.81399 0.75279 0.39282 0.87551 0.79106 0.88983 -0.06252 0.17270 -0.20918 1.17446 0.81399 0.74248 0.61194 0.87519 0.74880 0.92094 0.09699 0.03553 0.15842 1.17417 0.81429 0.72031 0.73452 0.93600 0.93244 0.86819 0.25141 0.23509 0.16672 1.17454 0.81405 0.73597 0.80819 0.72412 0.92475 0.91866 0.13151 0.20731 0.28194 0.51631 0.26881 0.51362 0.25139 0.51117 0.25792 0.51536 0.26924 0.51099 0.27485 0.51064 0.27682 0.51369 0.25185 0.51085 0.28342 0.51059 0.24283 0.51128 0.27587 0.50555 0.25341 0.51006 0.26309 0.51547 0.27737 0.51506 0.26636 0.51427 0.26138 0.51364 0.25837 0.51527 0.24391 0.51157 0.26337 0.50434 0.21984 0.50846 0.27061 0.50903 0.19491 0.50928 0.18745 0.48244 0.16731 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 Br O 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 -0.044398 -0.449583 0.287800 -0.316773 -0.536198 0.655881 -0.241603 -0.773984 -0.738164 -0.642668 -0.217366 -0.311182 -0.828061 0.408558 -0.178728 -0.833152 -0.721030 0.214874 0.234986 0.230912 0.215403 0.214158 0.212534 0.234461 0.205724 0.246577 0.212849 0.241032 0.226854 0.207163 0.218578 0.224351 0.227985 0.240823 0.225058 0.275821 0.220928 0.296063 0.303270 0.350250 0.00000 -7.24247750e-01 -6.23543410e-01 -1.58403712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8409 -1.5849 -0.4026 2.4623 -126.8060 -112.9236 -112.4264 0.6897 0.0130 0.4477 -9.4207 4.4617 4.9589 0.6897 0.0130 0.4477 -246.3386 20.4977 -17.9004 -57.4467 10.6117 -28.1470 -55.9173 3.6452 -4.8105 14.2662 -8609.9548 -1009.7183 -897.4189 270.2623 -10.6345 16.3574 -4.2651 -1.2553 -13.3442 -1503.0679 -1501.5092 -316.7534 37.9878 5.4580 5.4889 0 -673.0303218 9.94E-9 1.45E-5 -7.0040363,3.3171838,3.6868524,0.5127588,0.0096793,0.3328804 C01 [X(C15H23Br1O1)] -0.7242478 -0.6235434 -0.1584037 @ -0.000006085 -0.000008906 -0.000010943 -0.000020363 -0.000052676 0.000030240 0.000004987 -0.000004964 -0.000003550 0.000011216 -0.000005408 -0.000021544 -0.000022493 0.000001067 0.000003364 0.000001147 0.000008678 0.000015637 0.000023456 0.000028235 0.000005807 -0.000003847 -0.000002495 -0.000013408 -0.000015351 0.000005320 0.000016973 0.000000559 0.000009843 0.000031949 -0.000020108 0.000001293 -0.000008282 0.000013811 -0.000005734 -0.000001786 -0.000007376 -0.000013266 -0.000000925 -0.000024511 -0.000001150 -0.000023668 0.000010766 0.000079042 -0.000005999 0.000022209 0.000012242 -0.000003174 0.000015815 -0.000037502 -0.000013795 0.000010099 -0.000009755 0.000001766 0.000006060 0.000001801 -0.000008901 -0.000009948 0.000002086 -0.000004005 -0.000001659 0.000007738 0.000000723 -0.000004418 0.000001783 -0.000014823 -0.000004651 0.000013409 -0.000008340 -0.000002407 0.000011526 -0.000010694 0.000001048 -0.000010908 -0.000008448 0.000005399 -0.000007371 -0.000000273 0.000001941 0.000001421 0.000000544 0.000004407 0.000003889 0.000006565 0.000015839 0.000003336 0.000012830 -0.000000955 0.000015669 0.000018201 -0.000001725 -0.000015959 -0.000001410 0.000006269 -0.000014859 0.000008059 0.000006227 -0.000012322 0.000018403 0.000003358 -0.000017886 0.000000223 -0.000007661 0.000008133 -0.000000353 -0.000001852 0.000005118 0.000009747 -0.000013650 0.000008920 -0.000005901 -0.000007988 -0.000001573 -0.000008026 -0.000000650 0.000000567 -0.000008814 0.000013082 -0.000008383 0.000006031 276.0638999999998 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000157028 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0638999999998 0 1 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1548.inp" -scrdir="/scratch/" chk=000157028-Freq.chk nprocshared=8 mem=21GB #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 000157028 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 79 16 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 78.9183361 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 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 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 (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| 0.000229 0.000056 0.098152 0.024658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.498830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.2087487212 217 495 217 64 64 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 40 40 40 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 0 276.0638999999998 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301707 0.000000 9.159165 7.176542 0.000000 7.697707 5.796705 1.579398 0.000000 6.645949 4.882838 2.611648 1.565262 0.000000 7.727371 5.395608 2.538043 1.527057 2.541777 0.000000 9.642317 7.254750 1.529391 2.539346 3.210853 2.854915 0.000000 9.466810 7.846254 1.554078 2.593987 2.975235 3.917968 2.517199 0.000000 10.203531 8.275348 1.559139 2.558020 3.951111 3.104322 2.513131 2.518251 0.000000 8.179338 5.404004 3.054399 2.567876 3.107111 1.522317 2.533891 4.412400 3.824183 0.000000 9.245918 6.539648 2.554995 2.884244 3.407931 2.522848 1.358573 3.736033 3.432694 1.519983 0.000000 5.205056 3.550653 3.963580 2.565129 1.512660 2.959472 4.511790 4.440506 5.117790 3.589513 4.376139 0.000000 7.741929 5.574873 3.602691 2.533700 3.582266 1.356988 4.079345 4.973203 3.704267 2.525057 3.709633 3.586824 0.000000 4.358928 2.426663 5.081392 3.783418 2.577944 3.908382 5.339973 5.527135 6.329632 4.134360 4.968086 1.364317 4.505112 0.000000 2.967308 1.469760 6.400997 4.965102 3.944282 4.895007 6.742237 6.900783 7.507629 5.232584 6.282403 2.489524 5.129549 1.530584 0.000000 5.071428 2.879834 5.474710 4.493934 3.157807 4.619319 5.369077 5.805920 6.888855 4.367907 4.900977 2.561817 5.465672 1.518183 2.587402 0.000000 2.050029 2.483392 7.354728 5.991597 4.769914 6.198092 7.786589 7.575731 8.531635 6.581919 7.476520 3.432843 6.496524 2.508709 1.539910 3.193214 0.000000 7.664399 6.154511 2.190930 1.110288 2.179424 2.155601 3.472790 2.915814 2.659662 3.502500 3.928862 2.849640 2.618587 4.195542 5.165410 5.159213 6.096429 0.000000 7.044435 4.967458 2.773294 2.196187 1.105109 2.885473 2.831911 3.109296 4.274302 2.878716 2.884647 2.169984 4.116332 2.750385 4.261523 2.764102 5.086774 3.087997 0.000000 6.863659 5.565254 2.870387 2.181655 1.109244 3.482517 3.706673 2.641515 4.176071 4.138195 4.211388 2.145870 4.448027 3.159092 4.448488 3.688312 4.960810 2.444537 1.771110 0.000000 10.546225 8.178465 2.243738 3.524610 4.058742 3.952325 1.100366 2.689698 3.002848 3.527213 2.128089 5.442485 5.151051 6.216073 7.671205 6.075989 8.631957 4.382938 3.560678 4.367224 0.000000 9.268458 7.996274 2.206792 2.804046 3.170911 4.262532 3.487985 1.106809 2.817080 5.058290 4.628512 4.464827 5.121015 5.654888 6.901180 6.148540 7.462520 2.699657 3.621289 2.585531 3.766436 0.000000 10.564274 8.884967 2.193137 3.548709 4.044247 4.723591 2.806105 1.106437 2.689638 5.077120 4.151107 5.527529 5.755614 6.582745 7.982204 6.757185 8.657270 3.856834 4.045678 3.721628 2.565576 1.786684 0.000000 9.052075 7.453997 2.221481 2.931020 2.724422 4.245007 2.747941 1.103897 3.502504 4.522327 3.805869 4.189630 5.428704 5.086370 6.527810 5.144227 7.081338 3.432525 2.600801 2.268533 2.845028 1.792771 1.782537 0.000000 10.168928 8.560655 2.206093 2.855241 4.199498 3.619461 3.481578 2.719130 1.107706 4.628306 4.419812 5.264422 3.996008 6.571914 7.650173 7.298851 8.572522 2.511836 4.745520 4.225778 3.957843 2.562259 2.944084 3.780695 0.000000 10.193169 8.100291 2.209532 2.754446 4.281375 2.725522 2.817759 3.493866 1.103233 3.441656 3.329236 5.236335 3.049430 6.397984 7.465787 7.023415 8.630746 2.875826 4.609976 4.734893 3.469965 3.803268 3.740169 4.381300 1.793348 0.000000 11.217450 9.215991 2.207064 3.529559 4.795606 4.042884 2.719434 2.799643 1.105838 4.490833 3.773260 6.071908 4.693986 7.234887 8.484732 7.647318 9.487700 3.723251 4.951482 4.944950 2.800553 3.245155 2.512782 3.780099 1.790652 1.788996 0.000000 7.393677 4.478879 3.734098 3.011539 2.986160 2.165718 3.205441 4.881882 4.745877 1.113477 2.159300 3.161930 3.100358 3.363377 4.448011 3.415924 5.787769 3.960299 2.593595 4.065883 4.131373 5.505664 5.644391 4.756661 5.478261 4.473064 5.439759 0.000000 8.715876 5.799230 3.914458 3.494919 4.168438 2.170533 3.305486 5.364407 4.370325 1.107291 2.167115 4.479981 2.657950 4.924971 5.835434 5.167205 7.275867 4.298119 3.972710 5.211986 4.202643 6.005699 5.938615 5.560664 5.204387 3.741529 4.965638 1.767087 0.000000 9.873177 6.996407 3.545836 3.969492 4.328315 3.520413 2.130565 4.574737 4.348185 2.242862 1.099028 5.228156 4.620899 5.620237 6.920094 5.300565 8.109402 5.025513 3.623683 5.115156 2.447265 5.551117 4.839969 4.529463 5.390026 4.214869 4.497913 2.630191 2.541838 0.000000 5.050064 3.802553 4.286993 2.753441 2.216275 3.063314 5.074206 4.830795 5.173466 4.047311 4.991793 1.102138 3.288213 2.116146 2.635270 3.534985 3.570184 2.627633 3.111521 2.679834 6.060700 4.652634 5.922588 4.784409 5.139320 5.206246 6.215169 3.797005 4.810824 5.927108 0.000000 7.688973 5.951274 3.907773 2.781391 3.857873 2.145780 4.718489 5.107584 3.811908 3.532442 4.591967 3.776251 1.096905 4.831962 5.313034 5.986538 6.558224 2.399542 4.616687 4.528296 5.760315 5.019759 5.911394 5.658357 3.790781 3.248919 4.865616 4.064225 3.747417 5.573392 3.187130 0.000000 8.052778 5.686828 4.496225 3.541157 4.488574 2.147644 4.712854 5.942792 4.512947 2.774079 4.086608 4.347678 1.096811 5.044331 5.506408 5.924181 6.966449 3.714215 4.883703 5.432945 5.756793 6.169128 6.668780 6.372931 4.897169 3.690468 5.405279 3.294530 2.462950 4.820653 4.077045 1.866609 0.000000 3.095269 2.126517 6.356729 4.820143 4.073538 4.683194 6.873426 6.946568 7.279084 5.287783 6.463078 2.565940 4.650066 2.167792 1.109781 3.512007 2.165186 4.816394 4.623470 4.580149 7.870236 6.831853 8.041045 6.738589 7.314211 7.162962 8.318295 4.678397 5.818339 7.206266 2.234196 4.656399 5.022988 0.000000 6.147035 3.778727 4.769565 4.038094 2.799257 4.196655 4.461566 5.115864 6.233288 3.728045 4.000196 2.746474 5.241056 2.183555 3.515019 1.102614 4.236762 4.875125 2.067549 3.398839 5.089079 5.623363 5.983203 4.425638 6.760001 6.406972 6.890846 2.836121 4.591607 4.327920 3.825159 5.871964 5.725020 4.300864 0.000000 4.985059 2.400832 6.285638 5.277499 4.091768 5.123763 6.028609 6.763398 7.645461 4.683706 5.344682 3.360322 5.850481 2.155123 2.706546 1.103309 3.392935 5.970851 3.662946 4.735068 6.747014 7.157558 7.690037 6.134186 8.119705 7.658984 8.402926 3.614107 5.297328 5.598610 4.214611 6.456968 6.121640 3.697264 1.792916 0.000000 5.009389 3.479766 6.053428 5.167564 3.681194 5.527183 6.016672 6.118052 7.526325 5.347220 5.714477 3.175340 6.408994 2.189098 3.039608 1.108497 3.093678 5.759885 3.300128 3.911257 6.613643 6.393107 7.046931 5.324060 7.867263 7.786914 8.246025 4.445714 6.205730 6.095739 4.114141 6.840106 6.945040 4.032665 1.777827 1.783776 0.000000 2.559454 3.448605 7.120123 5.795213 4.570670 6.240233 7.733620 7.173005 8.260499 6.811169 7.612786 3.351523 6.555036 2.801694 2.205833 3.641430 1.099775 5.755860 5.038302 4.535959 8.550259 6.922914 8.253320 6.703523 8.180380 8.461803 9.215088 6.138954 7.596113 8.339101 3.365071 6.474659 7.165879 2.512398 4.565640 4.113659 3.415435 0.000000 2.553511 2.738575 7.729179 6.485639 5.125105 6.720882 8.004989 7.865920 9.022884 6.898653 7.663391 3.953712 7.176347 2.828757 2.209743 2.953808 1.100085 6.731084 5.226724 5.288508 8.766982 7.850662 8.908307 7.237519 9.147170 9.172393 9.914604 6.006274 7.617910 8.183753 4.339565 7.353386 7.629919 3.103069 4.027555 3.040590 2.576208 1.821826 0.000000 2.741988 0.993896 8.071573 6.641646 5.761097 6.218701 8.208973 8.735111 9.116218 6.302359 7.492344 4.355503 6.251086 3.288715 2.013572 3.791827 2.616576 6.902739 5.918374 6.389568 9.149525 8.819414 9.790706 8.361641 9.344485 8.909858 10.087080 5.409363 6.629662 7.953532 4.441617 6.537169 6.299434 2.415831 4.740804 3.274940 4.251106 3.631238 2.923311 0.000000 C15H23BrO 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 0 276.0638999999998 AuxInfo=1/0/N:13,16,8,9,11,10,12,5,7,17,6,14,4,15,3,1,2/E:(3,4)/CRV:1.3,5.3,7.3,9.3,11.3,12.3/rA:40BrOCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s3;s6;s7s10;s5;s6;s12;s2s14;s14;s1s15;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s15;s16;s16;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8468552 0.1168085 0.1154601 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= 10878 NPrTT= 53386 LenC2= 10031 LenP2D= 32466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.31D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 212 212 212 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -672.651793873157 -672.751323365464 -0.099529492306 -673.013969920295 -0.262646554832 -673.022434498268 -0.008464577973 -673.029184303871 -0.006749805603 -673.030299931452 -0.001115627581 -673.030336945833 -0.000037014381 -673.030346206288 -0.000009260455 -673.030346747110 -0.000000540822 -673.030346814825 -0.000000067715 -673.030346825221 -0.000000010396 -673.030346826043 -0.000000000822 -673.030346826157 -0.000000000114 -673.030346826151 0.000000000006 -673.030346826 14 6.605451553364e+02 -3.960800734662e+03 1.426016483779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285087337. IVT= 163299 IEndB= 163299 NGot= 2818572288 MDV= 2538664959 LenX= 2538664959 LenY= 2538617429 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571667 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284935850. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 2.78D+02 7.53D+00. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 4.65D+01 1.58D+00. 120 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 1.81D-01 6.82D-02. 120 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 4.46D-05 1.41D-03. 56 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 2.96D-09 3.92D-06. 3 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 1.76D-13 2.66D-08. 1 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 2.04D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 543 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.701 -19.107 157.285 7.840 -1.782 158.822 337.320 -51.068 279.176 15.603 2.531 289.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2453.800S 2017-08-31T06:40:54.000+02:00 -18.76104 -9.96769 -9.95748 -9.91791 -9.91493 -9.90688 -9.90663 -9.90334 -9.89914 -9.89883 -9.89857 -9.89431 -9.88748 -9.88513 -9.88113 -9.87877 -0.93231 -0.77695 -0.75930 -0.73749 -0.71178 -0.69616 -0.67091 -0.64955 -0.61693 -0.61528 -0.60571 -0.58152 -0.54629 -0.52243 -0.49129 -0.47709 -0.46193 -0.44356 -0.42353 -0.42170 -0.41871 -0.40907 -0.39470 -0.38975 -0.37580 -0.37365 -0.36574 -0.36255 -0.35384 -0.34819 -0.34494 -0.34172 -0.33680 -0.32407 -0.31747 -0.31010 -0.30670 -0.30177 -0.29338 -0.28126 -0.26795 -0.26575 -0.25505 -0.24855 -0.22519 -0.21447 -0.21190 -0.20800 -0.06757 -0.02097 -0.01492 -0.01157 0.03006 0.03773 0.05028 0.07209 0.07809 0.08833 0.10179 0.10285 0.11080 0.11227 0.11883 0.12224 0.12700 0.12782 0.13493 0.13647 0.13916 0.14763 0.15074 0.15501 0.15672 0.15846 0.16385 0.16671 0.17378 0.17980 0.18510 0.18674 0.19215 0.19935 0.21046 0.21587 0.21909 0.22417 0.22728 0.23585 0.24208 0.25444 0.26153 0.26434 0.27113 0.28004 0.28466 0.29453 0.29911 0.30680 0.31374 0.32353 0.32851 0.33764 0.34074 0.36256 0.36538 0.36877 0.37618 0.38513 0.38756 0.39780 0.40102 0.40542 0.41109 0.41803 0.43319 0.44170 0.44886 0.45490 0.45981 0.46183 0.46625 0.47721 0.48537 0.49514 0.50054 0.51262 0.52961 0.53740 0.54414 0.55627 0.57508 0.58532 0.59575 0.60884 0.62477 0.65148 0.65291 0.66565 0.68859 0.70582 0.71908 0.73164 0.77691 0.80610 0.82411 0.85124 0.88085 0.89848 0.90684 0.91809 0.92545 0.94229 0.95338 0.97311 0.98897 0.99670 1.00984 1.03110 1.05759 1.05871 1.07312 1.09502 1.09612 1.11752 1.13029 1.14546 1.15126 1.15825 1.16396 1.17804 1.19392 1.21188 1.22631 1.22720 1.24349 1.25163 1.31413 1.32863 1.34307 1.38420 1.44507 1.46307 1.51415 1.68105 6.53103 22.37771 22.43130 22.49605 22.53426 22.56974 22.60162 22.63188 22.64566 22.65694 22.66642 22.68585 22.71423 22.72686 22.73671 22.77838 41.50562 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 Br O 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 -0.044404 -0.449590 0.287694 -0.316993 -0.536023 0.655836 -0.241529 -0.773964 -0.738137 -0.642585 -0.217399 -0.311183 -0.828043 0.408503 -0.178636 -0.833184 -0.721036 0.214934 0.234978 0.230896 0.215430 0.214156 0.212522 0.234469 0.205741 0.246586 0.212855 0.241020 0.226827 0.207163 0.218615 0.224355 0.227958 0.240796 0.225054 0.275814 0.220922 0.296078 0.303255 0.350248 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 Br O C C C C C C C C C C C C C C C -0.044404 -0.099341 0.287694 -0.102060 -0.070149 0.655836 -0.026099 -0.112817 -0.072954 -0.174738 -0.010235 -0.092569 -0.375731 0.408503 0.062160 -0.111394 -0.121703 0.00000 7.15930883e-01 -6.23623061e-01 1.92309614e-01 2.33700928e+02 -1.91071582e+01 1.57284659e+02 7.83957199e+00 -1.78221121e+00 1.58822476e+02 -7.0109 -0.0004 0.0003 0.0006 3.2229 9.9927 19.6103 27.9581 35.7995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6266 26.6106 35.7942 45.4070 77.7459 97.1825 99.0342 118.9662 134.7068 147.8501 193.5416 203.1828 220.8044 235.0199 246.4435 271.2622 280.1365 316.0311 321.1779 343.5001 362.5245 380.0331 392.7468 421.4094 476.5146 488.9231 491.2187 500.6098 544.1709 553.9654 576.6679 638.1356 652.0258 714.5236 726.5675 769.7701 799.3512 831.7370 839.4926 882.7057 892.6735 922.4595 925.9610 938.7829 942.7772 956.7566 961.1872 975.1042 984.3302 995.7011 1001.6050 1010.0041 1030.6237 1044.2910 1051.4570 1089.6094 1139.9843 1143.3069 1144.7764 1165.6829 1169.5793 1176.5107 1198.5018 1211.2379 1228.4486 1247.2727 1273.7690 1282.7530 1302.0528 1313.1551 1315.1836 1318.7311 1353.5362 1370.5335 1372.3425 1374.8046 1395.8289 1397.9445 1422.3304 1436.4125 1445.2646 1454.8844 1462.4609 1466.0363 1468.7788 1478.0162 1481.2684 1492.6126 1664.0536 1670.1223 1677.7533 2930.9793 2966.6382 2968.1851 2970.5059 2971.6139 2974.0577 2977.0785 3012.4231 3039.3472 3056.5823 3058.2796 3061.0732 3063.8035 3070.2785 3078.4924 3080.5656 3081.0746 3089.9140 3098.9004 3117.7722 3155.3312 3181.3812 3511.2790 4.9556 4.5112 3.7224 3.9285 3.0359 1.6219 2.6590 2.1636 3.0184 6.1578 3.6082 3.5257 1.0406 2.4837 2.1400 1.7909 1.7864 2.3751 2.7718 2.3948 1.3134 2.2264 2.8818 2.3359 2.9977 2.9351 2.7951 3.0026 3.1738 3.4352 3.1090 3.4247 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