Gaussian 09 GINC-KIMIK2020 CBGUSER 000080770 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.0907999999998 0 1 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26770.inp" -scrdir="/scratch/" chk=000080770.chk nprocshared=4 mem=7GB #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 000080770 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 13 14 14 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 13 11 12 21 8 18 21 7 8 11 12 13 14 10 11 16 12 17 15 15 23 24 19 25 20 26 27 28 29 20 30 31 22 32 33 34 1.9097 1.2245 1.2232 1.2335 1.3987 1.4942 1.436 1.3965 1.4001 1.4771 1.4772 1.4001 1.3952 1.3965 1.4772 1.4001 1.4772 1.3999 1.3951 1.3934 1.0875 1.0876 1.3953 1.0868 1.3953 1.0867 1.0937 1.0929 1.0939 1.3934 1.0862 1.0862 1.5115 1.0928 1.0925 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 7 7 8 6 6 12 5 5 6 10 10 11 9 9 12 2 2 6 3 3 7 1 1 7 8 8 15 13 13 14 9 9 19 10 10 20 5 5 5 27 27 28 16 16 20 17 17 19 4 4 5 21 21 21 32 32 33 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 21 21 8 11 11 12 13 13 6 14 14 11 16 16 12 17 17 6 9 9 7 10 10 7 15 15 15 23 23 14 24 24 19 25 25 20 26 26 27 28 29 28 29 29 20 30 30 19 31 31 5 22 22 32 33 34 33 34 34 118.3049 123.0916 118.4672 119.9156 120.4784 119.606 120.4771 119.9135 119.6095 123.3984 116.6234 119.9782 120.4805 119.9107 119.6089 120.473 119.9192 119.6078 122.3144 118.6416 119.0439 123.7833 117.1696 119.0471 126.735 113.2842 119.9809 120.1046 120.8387 119.0567 120.1072 121.5961 118.2967 119.9858 121.4691 118.5451 119.9808 121.6091 118.4101 108.1232 110.2876 109.4844 109.2537 110.1709 109.5047 120.0958 119.9506 119.9535 120.1076 119.9434 119.9489 124.0533 117.8668 118.0602 110.2263 110.2126 109.6611 110.0112 108.2503 108.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 21 21 8 8 8 21 21 21 8 8 18 18 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 5 5 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 1 1 7 7 8 8 23 23 9 9 25 25 10 10 26 26 16 16 30 30 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 8 8 8 8 18 18 18 18 18 18 21 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 6 14 6 14 27 28 29 27 28 29 4 22 4 22 12 13 12 13 5 14 5 14 2 9 2 9 3 10 3 10 1 15 1 15 15 23 15 23 12 17 12 17 2 6 2 6 19 25 19 25 3 7 3 7 20 26 20 26 14 24 14 24 13 24 13 24 20 30 20 30 19 31 19 31 17 31 17 31 32 33 34 32 33 34 -94.2967 85.6908 90.0161 -89.9964 -78.9799 161.6202 41.064 96.9103 -22.4897 -143.0459 175.6806 -5.97 0.0 178.3494 -179.9664 0.0289 0.03 -179.9747 179.9579 -0.0293 -0.0385 179.9743 179.8657 -0.0208 -0.1379 179.9756 179.944 -0.0204 -0.0512 179.9844 179.9868 -0.0122 -0.0178 179.9831 -179.9751 0.087 0.0129 -179.925 0.0079 -179.9823 179.9843 -0.006 -179.8893 0.0014 0.1343 -179.975 0.0074 -179.9863 179.984 -0.0097 -179.9657 0.001 0.0246 179.9913 -0.0076 -179.9968 -179.9979 0.0129 179.9967 -0.0119 -0.0042 179.9873 0.0038 -179.988 179.9428 -0.0489 0.0047 179.9904 179.9987 -0.0157 0.0198 -179.9923 -179.9907 -0.0028 -0.0183 179.9937 179.996 0.0081 -121.3138 117.0663 -2.2323 60.2331 -61.3867 179.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 10905 LenP2D= 35628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 1.12D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00105 0.00180 0.00408 0.00750 0.01354 0.01586 0.01644 0.01801 0.01844 0.01896 0.01935 0.02079 0.02109 0.02113 0.02120 0.02129 0.02155 0.02159 0.02165 0.02179 0.02225 0.02416 0.03460 0.03730 0.04226 0.05061 0.06549 0.06889 0.07332 0.07600 0.12923 0.14584 0.15506 0.15913 0.15945 0.15991 0.15998 0.16004 0.16076 0.16193 0.16451 0.16867 0.17909 0.20052 0.22002 0.22477 0.22554 0.23315 0.24171 0.24409 0.24622 0.24658 0.24851 0.25046 0.25393 0.26758 0.27076 0.30344 0.31286 0.31992 0.32937 0.33565 0.34129 0.34318 0.34391 0.34470 0.34702 0.34854 0.35020 0.35102 0.35191 0.35196 0.35254 0.35317 0.35571 0.37388 0.37872 0.38719 0.40663 0.41895 0.41949 0.42838 0.44970 0.45338 0.45845 0.46046 0.46217 0.46453 0.48236 0.49061 0.55442 0.67163 0.83366 0.91299 0.93449 RFO step: Lambda=-1.94743808D-08. 1 2 3 0.00371979 0.00001416 0.00000000 0.00001326 0.00000011 0.00000011 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 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 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 3.69520 2.40716 2.39748 2.39149 2.69649 2.80201 2.67088 2.73719 2.71076 2.83993 2.85045 2.68693 2.68054 2.68143 2.81558 2.67948 2.81952 2.67905 2.67277 2.64496 2.06751 2.06615 2.66092 2.06772 2.66109 2.06776 2.08140 2.08285 2.08349 2.68214 2.06947 2.06945 2.88280 2.08859 2.08061 2.08166 2.08908 2.16291 2.03119 2.09312 2.09033 2.09350 2.08887 2.06639 2.12770 2.15622 2.04685 2.07772 2.11269 2.09178 2.07857 2.11576 2.09153 2.07582 2.12534 2.08745 2.06915 2.12892 2.08997 2.06402 2.18219 1.98987 2.11100 2.11416 2.07697 2.09132 2.09695 2.08824 2.09691 2.09598 2.06419 2.12301 2.09616 2.06360 2.12341 1.90754 1.88903 1.92829 1.92351 1.91652 1.89880 2.09542 2.09452 2.09324 2.09547 2.09444 2.09326 2.09233 2.11822 2.07184 1.93043 1.98407 1.86862 1.89758 1.87022 1.90943 -0.91901 2.14738 2.22490 -0.99189 -0.28727 -2.38244 1.82343 2.85218 0.75700 -1.32031 3.01053 -0.17342 -0.12882 2.97042 -2.99972 0.11972 0.26173 -2.90202 2.95443 -0.11070 -0.30723 2.91082 2.90053 -0.18712 -0.12118 3.07436 2.93090 -0.18529 -0.18772 2.97926 3.08180 -0.04131 -0.08247 3.07760 -3.04787 0.05234 0.02204 3.12224 0.03927 -3.11589 -3.12110 0.00693 -3.05406 0.03479 0.10617 -3.08817 -0.00419 3.13993 3.11899 -0.02007 -3.08345 0.03333 0.07158 -3.09482 -0.00424 -3.14123 3.12410 -0.01288 3.11143 0.01983 -0.04673 -3.13833 0.05703 -3.13481 -3.04284 0.04851 -0.00125 -3.14077 3.13772 -0.00179 -0.00120 -3.13937 3.13562 -0.00254 0.00397 -3.14105 -3.13970 -0.00154 -1.43862 2.70410 0.59341 1.74598 -0.39448 -2.50517 0.00000 0.00000 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00019 -0.00011 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 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0.00007 0.00009 -0.00006 -0.00005 0.00054 0.00062 0.00037 0.00045 -0.00005 -0.00008 0.00012 0.00009 0.00024 0.00006 0.00023 0.00006 -0.00018 -0.00001 -0.00019 -0.00002 -0.00006 -0.00004 -0.00007 -0.00006 0.00006 0.00003 0.00009 0.00006 -0.00001 0.00003 -0.00003 0.00001 -0.00495 -0.00461 -0.00452 -0.00523 -0.00489 -0.00480 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00001 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 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00005 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0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 -0.00005 -0.00011 -0.00045 0.00056 -0.00005 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00027 -0.00030 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00008 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00008 0.00004 -0.00005 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00032 -0.00054 0.00004 0.00001 0.00019 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00032 0.00007 -0.00037 0.00031 -0.00039 0.00004 -0.00019 0.00016 0.00009 -0.00256 -0.00248 -0.00279 -0.00272 -0.00931 -0.00919 -0.00884 -0.00909 -0.00897 -0.00862 0.00014 0.00042 -0.00009 0.00020 -0.00026 -0.00023 -0.00055 -0.00052 0.00037 0.00031 0.00066 0.00060 0.00123 0.00117 0.00095 0.00089 -0.00030 -0.00038 -0.00032 -0.00040 -0.00001 -0.00003 0.00002 -0.00001 -0.00020 -0.00018 -0.00013 -0.00010 -0.00005 0.00012 -0.00019 -0.00002 -0.00094 -0.00087 -0.00080 -0.00074 0.00007 0.00008 -0.00006 -0.00005 0.00061 0.00069 0.00044 0.00052 -0.00005 -0.00008 0.00012 0.00008 0.00020 0.00006 0.00022 0.00008 -0.00014 0.00000 -0.00017 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 0.00006 0.00002 0.00009 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00448 -0.00419 -0.00409 -0.00477 -0.00448 -0.00438 3.69521 2.40719 2.39748 2.39148 2.69666 2.80187 2.67091 2.73724 2.71074 2.83987 2.85045 2.68692 2.68050 2.68143 2.81555 2.67949 2.81948 2.67904 2.67275 2.64498 2.06751 2.06614 2.66090 2.06772 2.66108 2.06776 2.08145 2.08279 2.08356 2.68215 2.06947 2.06945 2.88282 2.08859 2.08066 2.08160 2.08897 2.16246 2.03176 2.09307 2.09035 2.09356 2.08887 2.06642 2.12768 2.15649 2.04654 2.07776 2.11269 2.09177 2.07857 2.11574 2.09155 2.07582 2.12530 2.08741 2.06923 2.12890 2.08997 2.06404 2.18218 1.98985 2.11103 2.11420 2.07689 2.09136 2.09690 2.08826 2.09695 2.09598 2.06419 2.12301 2.09616 2.06362 2.12340 1.90786 1.88849 1.92833 1.92352 1.91672 1.89877 2.09543 2.09452 2.09324 2.09547 2.09445 2.09326 2.09264 2.11829 2.07147 1.93074 1.98368 1.86867 1.89740 1.87038 1.90952 -0.92157 2.14490 2.22211 -0.99461 -0.29657 -2.39163 1.81459 2.84309 0.74803 -1.32893 3.01067 -0.17300 -0.12890 2.97062 -2.99998 0.11948 0.26118 -2.90255 2.95481 -0.11039 -0.30657 2.91141 2.90176 -0.18595 -0.12023 3.07524 2.93061 -0.18567 -0.18805 2.97886 3.08179 -0.04135 -0.08245 3.07760 -3.04807 0.05216 0.02192 3.12214 0.03921 -3.11577 -3.12129 0.00692 -3.05499 0.03392 0.10536 -3.08891 -0.00412 3.14001 3.11893 -0.02012 -3.08284 0.03402 0.07202 -3.09430 -0.00429 -3.14131 3.12422 -0.01280 3.11162 0.01988 -0.04651 -3.13825 0.05689 -3.13481 -3.04300 0.04849 -0.00131 -3.14081 3.13765 -0.00184 -0.00115 -3.13934 3.13571 -0.00248 0.00396 -3.14102 -3.13972 -0.00152 -1.44310 2.69992 0.58932 1.74121 -0.39896 -2.50956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.022771 0.003720 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.786469e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 13 14 14 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 13 11 12 21 8 18 21 7 8 11 12 13 14 10 11 16 12 17 15 15 23 24 19 25 20 26 27 28 29 20 30 31 22 32 33 34 1.9554 1.2738 1.2687 1.2655 1.4269 1.4828 1.4134 1.4485 1.4345 1.5028 1.5084 1.4219 1.4185 1.419 1.4899 1.4179 1.492 1.4177 1.4144 1.3997 1.0941 1.0934 1.4081 1.0942 1.4082 1.0942 1.1014 1.1022 1.1025 1.4193 1.0951 1.0951 1.5255 1.1052 1.101 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 18 7 7 8 6 6 12 5 5 6 10 10 11 9 9 12 2 2 6 3 3 7 1 1 7 8 8 15 13 13 14 9 9 19 10 10 20 5 5 5 27 27 28 16 16 20 17 17 19 4 4 5 21 21 21 32 32 33 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 21 21 8 11 11 12 13 13 6 14 14 11 16 16 12 17 17 6 9 9 7 10 10 7 15 15 15 23 23 14 24 24 19 25 25 20 26 26 27 28 29 28 29 29 20 30 30 19 31 31 5 22 22 32 33 34 33 34 34 119.6953 123.9257 116.3789 119.9267 119.7668 119.949 119.6833 118.3956 121.9084 123.5422 117.2757 119.0447 121.0479 119.8502 119.0933 121.2241 119.8359 118.9356 121.7728 119.602 118.5535 121.9779 119.7464 118.2598 125.0303 114.011 120.9512 121.1322 119.0018 119.8236 120.1466 119.6472 120.144 120.0909 118.2694 121.6395 120.1013 118.2357 121.6624 109.2941 108.2333 110.4831 110.209 109.8087 108.7933 120.0587 120.0072 119.9341 120.0618 120.0028 119.9351 119.8814 121.365 118.7077 110.6055 113.6789 107.0642 108.7234 107.1558 109.4022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 21 21 8 8 8 21 21 21 8 8 18 18 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 5 5 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 1 1 7 7 8 8 23 23 9 9 25 25 10 10 26 26 16 16 30 30 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 8 8 8 8 18 18 18 18 18 18 21 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 6 14 6 14 27 28 29 27 28 29 4 22 4 22 12 13 12 13 5 14 5 14 2 9 2 9 3 10 3 10 1 15 1 15 15 23 15 23 12 17 12 17 2 6 2 6 19 25 19 25 3 7 3 7 20 26 20 26 14 24 14 24 13 24 13 24 20 30 20 30 19 31 19 31 17 31 17 31 32 33 34 32 33 -52.6554 123.0359 127.4774 -56.8312 -16.4592 -136.5039 104.4748 163.4178 43.373 -75.6482 172.4906 -9.9363 -7.3806 170.1925 -171.8712 6.8592 14.9959 -166.2737 169.2765 -6.3429 -17.6032 166.7774 166.1882 -10.7209 -6.9432 176.1477 167.9285 -10.6166 -10.7558 170.6991 176.5742 -2.367 -4.7252 176.3336 -174.6298 2.9986 1.2628 178.8912 2.2498 -178.5272 -178.8257 0.3973 -174.9846 1.9934 6.083 -176.9391 -0.2403 179.9046 178.7052 -1.1499 -176.6687 1.9099 4.1014 -177.32 -0.243 -179.979 178.9978 -0.7382 178.2715 1.1359 -2.6776 -179.8132 3.2674 -179.6113 -174.3417 2.7795 -0.0718 -179.9528 179.7784 -0.1027 -0.069 -179.8725 179.6578 -0.1457 0.2273 -179.9691 -179.8916 -0.088 -82.427 154.9338 33.9997 100.0373 -22.6019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0907999999998 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568569 0.000000 2.853085 5.340157 0.000000 8.184527 3.730535 8.084184 0.000000 6.086875 2.613560 6.066851 2.359574 0.000000 4.242868 2.369619 3.625171 4.534637 2.464205 0.000000 2.967394 3.616122 2.384963 5.828323 3.724532 1.396525 0.000000 4.694636 2.829272 4.802630 3.627711 1.398652 1.400084 2.420905 0.000000 5.640838 2.327178 3.575206 5.888455 4.378074 2.546124 2.903948 3.823960 0.000000 4.756380 3.588506 2.308356 6.934127 5.193082 2.904054 2.546192 4.303940 1.396539 0.000000 5.461782 1.224516 4.116785 4.517962 2.902067 1.477115 2.494943 2.487067 1.477230 2.495081 0.000000 3.281388 4.119043 1.223243 6.943016 4.958981 2.495012 1.477213 3.777807 2.494928 1.477161 2.894971 0.000000 1.909694 4.788187 2.856198 6.322242 4.189908 2.420856 1.400058 2.792978 4.303809 3.824003 3.777684 2.487176 0.000000 4.107972 4.222857 5.049229 4.379837 2.377305 2.420487 2.793685 1.395159 4.966610 5.158873 3.769026 4.270858 2.416203 0.000000 2.774803 5.027590 4.249395 5.705985 3.665207 2.793643 2.420449 2.416219 5.158739 4.966641 4.270717 3.769098 1.395103 1.393382 0.000000 7.001969 2.759598 4.728880 6.381420 5.247320 3.823939 4.303809 4.973203 1.400058 2.420834 2.487183 3.777672 5.703767 6.219636 6.524942 0.000000 5.534854 4.747302 2.730402 8.217960 6.567530 4.303757 3.823851 5.703740 2.420802 1.399900 3.777716 2.486974 4.973103 6.524911 6.219507 2.792917 0.000000 6.911678 3.159510 6.887423 2.853910 1.494208 3.407247 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1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21530 0.79340 1.32649 0.99376 1.33383 0.43763 0.22042 0.52232 0.02270 0.01716 0.01845 1.13245 0.85915 0.97248 0.86067 1.28995 1.15981 0.94721 0.34345 0.24536 0.33303 1.13247 0.85915 0.97483 0.85616 1.23882 1.20811 0.94771 0.32203 0.27704 0.33373 1.13247 0.85923 0.97246 0.84406 1.04204 1.04144 1.31525 0.30530 0.28594 0.43597 1.15911 0.83109 0.80335 0.78094 1.09678 1.06518 0.93548 0.25415 0.18543 0.12163 1.17425 0.81354 0.75073 0.46635 0.93418 0.92166 0.79258 -0.09433 -0.14293 0.21513 1.17424 0.81361 0.74858 0.46348 0.92881 0.92170 0.80241 -0.08030 -0.35119 0.19133 1.17429 0.81378 0.76173 0.34778 0.91470 0.89384 0.79826 -0.18808 -0.04550 0.18254 1.17428 0.81363 0.75402 0.45243 0.91766 0.94095 0.78334 -0.19346 -0.17519 0.21787 1.17429 0.81363 0.75473 0.46241 0.93715 0.92101 0.78149 -0.09926 -0.21099 0.21626 1.17444 0.81348 0.78550 0.34837 0.93317 0.89714 0.70979 0.16629 0.20582 0.17746 1.17444 0.81352 0.78599 0.35171 0.91955 0.91022 0.71151 0.23169 0.12628 0.17685 1.17442 0.81376 0.73592 0.80345 0.91351 0.85234 0.79790 0.17002 -0.04863 0.26501 1.17438 0.81388 0.75943 0.53845 0.95620 0.92519 0.74567 0.22203 0.02603 0.22601 1.17438 0.81396 0.75944 0.51341 0.91521 0.96129 0.74971 -0.05245 0.14098 0.20567 1.17435 0.81393 0.75548 0.55138 0.94048 0.95378 0.73481 0.08893 0.17222 0.20828 1.17435 0.81393 0.75601 0.54776 0.93466 0.95890 0.73502 0.10495 0.14305 0.20776 1.17427 0.81430 0.73695 0.70603 0.94673 0.96961 0.76971 0.19205 0.22470 0.10403 1.17439 0.81406 0.75810 0.52609 0.93069 0.94979 0.74114 -0.00641 0.11244 0.22888 1.17439 0.81406 0.75821 0.52816 0.95498 0.92568 0.74034 0.15494 -0.05284 0.23011 1.17458 0.81413 0.79288 0.24700 0.79293 0.79794 0.88044 0.10643 0.10343 0.11903 1.17416 0.81423 0.72976 0.70296 0.93972 0.94036 0.87711 0.21816 0.20819 0.17269 0.51461 0.20756 0.51446 0.21621 0.51373 0.18979 0.51350 0.19045 0.51715 0.25445 0.50765 0.21128 0.51521 0.25236 0.51908 0.23339 0.51910 0.23357 0.51203 0.25383 0.51133 0.23934 0.50817 0.22448 -1.9958 1.3871 0.7092 2.5318 -133.8401 -142.0719 -131.6453 30.1779 3.4381 -0.4673 2.0123 -6.2195 4.2071 30.1779 3.4381 -0.4673 -127.6389 -103.7735 7.2580 -31.7074 -5.3308 16.1876 22.0716 -44.4000 8.0779 -7.8994 -4946.0832 -3779.9776 -545.0596 547.7250 92.9753 302.5599 4.6578 -16.8343 28.6320 -1547.0997 -916.5404 -760.6595 -20.9959 17.7158 -22.2558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.0907999999998 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.665630 0.000000 2.934055 5.498439 0.000000 8.314688 4.158063 8.458669 0.000000 6.206782 2.746554 6.175120 2.319783 0.000000 4.325912 2.428392 3.712971 4.760691 2.521077 0.000000 3.006194 3.710214 2.431412 6.081252 3.821038 1.448460 0.000000 4.792518 2.897524 4.906270 3.639917 1.426921 1.434473 2.495780 0.000000 5.714251 2.391142 3.676577 6.374011 4.470382 2.572727 2.944329 3.885230 0.000000 4.833246 3.676312 2.390420 7.392426 5.282917 2.942276 2.575370 4.375768 1.418954 0.000000 5.542931 1.273816 4.227660 4.918952 2.999590 1.502828 2.553028 2.543353 1.489939 2.532611 0.000000 3.358999 4.230975 1.268691 7.314868 5.060941 2.556791 1.508392 3.868175 2.536639 1.492025 2.961268 0.000000 1.955415 4.858282 2.942508 6.414496 4.263722 2.465470 1.421860 2.844206 4.358398 3.887680 3.831144 2.562065 0.000000 4.178847 4.285293 5.138259 4.238888 2.429677 2.458766 2.849145 1.418480 5.027322 5.228804 3.825412 4.354730 2.438822 0.000000 2.841629 5.084240 4.347502 5.629277 3.726568 2.839228 2.467933 2.454396 5.218410 5.041136 4.324268 3.859154 1.414366 1.399655 0.000000 7.086314 2.814431 4.844880 6.953919 5.354216 3.865331 4.361625 5.046738 1.417918 2.454946 2.506962 3.831075 5.773137 6.294696 6.597222 0.000000 5.629643 4.844896 2.812111 8.735612 6.667937 4.359183 3.868094 5.791946 2.454573 1.417691 3.827295 2.506551 5.058792 6.613855 6.316599 2.830037 0.000000 7.034803 2.842543 6.572070 2.716969 1.482761 3.153851 4.464701 2.516137 4.529136 5.447886 3.230383 5.455934 5.123230 3.594960 4.779733 5.195840 6.726451 0.000000 7.643831 4.221833 5.060932 8.360060 6.716462 5.020305 5.222003 6.305500 2.448526 2.830193 3.803177 4.321909 6.610098 7.475835 7.607229 1.408096 2.449468 6.517383 0.000000 7.010127 5.061993 4.219794 9.160143 7.282085 5.219193 5.023221 6.618847 2.829927 2.448535 4.319528 3.803816 6.309858 7.612778 7.486920 2.449351 1.408187 7.184643 1.419328 0.000000 7.106844 3.503993 7.346767 1.265522 1.413369 3.682578 4.937548 2.506970 5.531177 6.429830 4.045143 6.228854 5.217065 3.091893 4.453744 6.289578 7.810065 2.461390 7.686614 8.356815 0.000000 6.862544 4.160437 7.462339 2.436887 2.529061 4.054334 5.075884 2.954607 5.974494 6.745696 4.560820 6.413795 5.131731 3.122232 4.277220 6.805888 8.118477 3.863319 8.159406 8.741160 1.525514 0.000000 4.997729 4.956007 6.204416 3.882951 2.622041 3.447578 3.941519 2.171164 6.001215 6.293404 4.703685 5.445171 3.428047 1.094077 2.163145 7.206618 7.687445 3.793431 8.441989 8.652076 2.882690 2.866669 0.000000 2.875224 6.149393 5.017025 6.282611 4.593979 3.932487 3.453172 3.443511 6.281238 6.012792 5.414730 4.733460 2.173879 2.165974 1.093357 7.668586 7.227123 5.671795 8.644251 8.451478 5.152139 4.822569 2.493257 0.000000 7.832730 2.460407 5.799274 6.440741 5.152065 4.175376 4.965563 5.131789 2.162720 3.434772 2.682117 4.697115 6.348899 6.476549 6.988523 1.094191 3.923927 4.894772 2.190076 3.452224 5.934177 6.531901 7.281808 8.075130 0.000000 5.338501 5.798670 2.456443 9.541759 7.385744 4.963228 4.177567 6.376105 3.434252 2.162162 4.692591 2.679169 5.155848 7.017541 6.512051 3.923937 1.094212 7.505378 3.452486 2.190416 8.556810 8.796393 8.106668 7.317016 5.017592 0.000000 6.536225 3.144447 5.928381 3.762199 2.119190 2.929170 4.033078 2.581920 4.247920 4.970272 3.145210 4.904386 4.720977 3.585865 4.552028 5.020038 6.199792 1.101428 6.233607 6.744198 3.366157 4.644413 3.948971 5.456615 4.910381 6.899636 0.000000 7.807099 3.852588 7.556402 2.418304 2.106209 4.165574 5.425470 3.307364 5.625152 6.533201 4.327953 6.482882 5.924433 4.121008 5.386862 6.238725 7.803747 1.102197 7.552443 8.249211 2.608073 4.114391 4.037372 6.155208 5.865025 8.566576 1.807406 0.000000 7.639006 2.298478 6.827857 2.964302 2.135016 3.456687 4.844950 3.142626 4.210986 5.338032 3.026510 5.639057 5.720483 4.405427 5.545553 4.598825 6.525643 1.102535 5.930546 6.775932 2.873044 4.217999 4.697194 6.506755 4.115368 7.413224 1.803268 1.792595 0.000000 8.734588 4.879812 6.132224 8.951787 7.489911 5.993406 6.289761 7.215125 3.441292 3.925306 4.679089 5.416965 7.684941 8.441383 8.645412 2.173563 3.440152 7.194664 1.095116 2.182888 8.383715 8.891764 9.372653 9.693359 2.529812 4.359798 6.976093 8.181506 6.487668 0.000000 7.736514 6.133387 4.877142 10.244375 8.373495 6.286951 5.996318 7.695894 3.925031 3.441201 5.414583 4.678847 7.224334 8.655293 8.457404 3.440040 2.173590 8.243282 2.182892 1.095107 9.450833 9.821500 9.705837 9.387555 4.359489 2.530211 7.771865 9.296895 7.817172 2.512273 0.000000 6.872463 5.139398 7.879442 2.926512 3.127236 4.657077 5.505013 3.413600 6.817798 7.456058 5.405297 6.935103 5.279826 3.116578 4.192899 7.752786 8.848734 4.459890 9.090643 9.579774 2.176116 1.105233 2.530678 4.500180 7.544894 9.442563 5.156984 4.549409 5.002884 9.871252 10.658400 0.000000 6.066128 3.811006 6.625040 3.325084 2.692575 3.449397 4.320531 2.613843 5.313211 5.973936 4.004228 5.604759 4.394686 2.795867 3.717860 6.219003 7.320006 4.122335 7.511992 7.994726 2.211000 1.101012 2.883179 4.335258 6.071764 7.954194 4.743387 4.622551 4.424524 8.293532 9.056849 1.793043 0.000000 7.832556 4.545641 8.318761 2.584018 3.336833 4.900455 5.977377 3.929600 6.523375 7.412985 5.157081 7.229846 6.124798 4.214789 5.334397 7.183090 8.738335 4.498983 8.535333 9.234758 2.127644 1.101565 3.950074 5.864296 6.778846 9.477711 5.402456 4.675031 4.647727 9.171441 10.300900 1.775734 1.797631 0.000000 0.2492309 0.2049760 0.1178844 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 10813 LenP2D= 35118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 1.71D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -947.206510681602 -946.598871546989 0.607639134613 -947.214084765109 -0.615213218121 -947.508203726791 -0.294118961682 -947.563118043705 -0.054914316914 -947.596127385017 -0.033009341312 -947.598640723645 -0.002513338628 -947.599179256333 -0.000538532688 -947.599295911519 -0.000116655186 -947.599322608773 -0.000026697255 -947.599326855893 -0.000004247120 -947.599329888887 -0.000003032993 -947.599330344299 -0.000000455412 -947.599330381562 -0.000000037263 -947.599330391354 -0.000000009792 -947.599330392113 -0.000000000759 -947.599330392207 -0.000000000094 -947.599330392199 0.000000000008 -947.599330392 18 9.356134232756e+02 -5.603961170724e+03 2.021119650823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.85202246e-01 5.45732372e-01 2.79012895e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008726750 0.015319620 -0.001939970 0.036200592 -0.056324707 0.008157900 -0.036311200 0.057290665 -0.007239692 0.029430861 -0.029807962 0.022174467 0.035065337 -0.036504942 -0.008356911 0.002623572 -0.008722651 0.001927476 -0.017765406 0.016220664 -0.002961702 0.008417075 0.002561048 -0.001400950 0.003679099 -0.001377252 0.000625521 0.002200724 0.001383434 0.000027374 -0.031683193 0.027360622 -0.004965550 0.012308265 -0.043123683 0.004032897 0.008854177 0.007757334 0.000360183 0.002148161 0.011618690 0.000260098 0.013579307 0.004760721 0.001103413 -0.000253247 -0.012998949 0.000882847 -0.012172391 0.003751550 -0.001373613 -0.004347295 0.006189602 -0.014015194 0.001064970 -0.012472429 0.000939682 -0.011014588 0.004876358 -0.001338696 -0.028496861 0.024235899 0.001458048 -0.004586714 0.008684148 0.000452470 0.004741244 -0.003007041 0.000490325 -0.001527302 0.005396975 -0.000619395 0.007488856 -0.000545997 0.000690202 0.002305316 0.007358105 -0.000316833 0.006039493 0.003558289 0.007576224 0.001468405 -0.004489435 -0.004148768 -0.004587684 -0.000083741 0.003678631 -0.002166354 -0.005725916 0.000218446 -0.006114458 -0.000158392 -0.000540867 -0.002714345 0.008630688 -0.004044119 -0.008077587 0.001725369 -0.002714570 0.002929922 -0.003336681 0.000920628 0.057290665 0.014846768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.624092821839 -947.624318854093 -0.000226032254 -947.624302538040 0.000016316053 -947.624320015712 -0.000017477672 -947.624320651268 -0.000000635556 -947.624320714618 -0.000000063350 -947.624320720432 -0.000000005813 -947.624320720885 -0.000000000453 -947.624320720967 -0.000000000083 -947.624320721022 -0.000000000055 -947.624320720983 0.000000000040 -947.624320721 11 9.342242067906e+02 -5.538312882464e+03 1.989049754727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773596 -18.773210 -18.741801 -14.053814 -10.013133 -10.012497 -10.010449 -9.993043 -9.989009 -9.966290 -9.962350 -9.951674 -9.948912 -9.945851 -9.945545 -9.937961 -9.937635 -9.933648 -9.933374 -9.926100 -9.907088 -0.970727 -0.968603 -0.957182 -0.880006 -0.826803 -0.812408 -0.768846 -0.749663 -0.712965 -0.711457 -0.700893 -0.689681 -0.642232 -0.625929 -0.617624 -0.596361 -0.576251 -0.548120 -0.521673 -0.514137 -0.484408 -0.469549 -0.455889 -0.449923 -0.443799 -0.439949 -0.427621 -0.414901 -0.410856 -0.406081 -0.404535 -0.390877 -0.384401 -0.377802 -0.374336 -0.371610 -0.366711 -0.361848 -0.358522 -0.355630 -0.340517 -0.339155 -0.332792 -0.325947 -0.312515 -0.298656 -0.270854 -0.267714 -0.258895 -0.254216 -0.250300 -0.231332 -0.218515 -0.210465 -0.207657 -0.150647 -0.111233 -0.078748 -0.069511 -0.060547 -0.031173 -0.014187 -0.010785 0.038413 0.045213 0.048488 0.058062 0.078978 0.083236 0.090761 0.093936 0.107939 0.114033 0.116228 0.124977 0.125856 0.134674 0.139150 0.145291 0.151770 0.161057 0.163267 0.163936 0.179759 0.180833 0.184601 0.187717 0.194757 0.202867 0.210560 0.218754 0.223592 0.231766 0.238155 0.245026 0.254153 0.254565 0.259110 0.269829 0.275202 0.283187 0.283413 0.289934 0.298542 0.301419 0.306662 0.320463 0.323825 0.329230 0.334322 0.340252 0.341210 0.345887 0.346061 0.355181 0.358663 0.362767 0.364909 0.372506 0.374566 0.377431 0.381541 0.392561 0.397436 0.407424 0.409566 0.415931 0.440480 0.442818 0.451255 0.454873 0.458750 0.462118 0.478827 0.484720 0.486988 0.494854 0.504896 0.508064 0.511649 0.529869 0.535180 0.545232 0.557165 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21636 0.78854 1.31539 0.99649 1.33326 0.44582 0.23880 0.52531 0.02347 0.01537 0.02011 1.13254 0.85911 0.97532 0.87680 1.27388 1.12811 0.95946 0.36857 0.26947 0.35321 1.13256 0.85908 0.97898 0.87483 1.23659 1.16656 0.95278 0.34820 0.27795 0.34582 1.13253 0.85918 0.97422 0.86263 1.08298 1.02847 1.26211 0.32982 0.30318 0.41770 1.15919 0.83101 0.81731 0.74672 1.02973 1.05033 0.99806 0.19183 0.21981 0.16159 1.17434 0.81366 0.74286 0.54339 0.90636 0.89646 0.79621 -0.06017 -0.13429 0.24235 1.17434 0.81371 0.74569 0.52022 0.90933 0.89725 0.79237 -0.06836 -0.33981 0.18719 1.17437 0.81388 0.75925 0.37643 0.89979 0.86786 0.79836 -0.18689 -0.04722 0.20575 1.17433 0.81370 0.75158 0.48726 0.90606 0.93120 0.77663 -0.13788 -0.19018 0.22505 1.17434 0.81370 0.75195 0.48962 0.92857 0.90689 0.77740 -0.10487 -0.21476 0.22313 1.17454 0.81358 0.78051 0.41200 0.91817 0.87329 0.70091 0.14306 0.13350 0.17985 1.17454 0.81360 0.78244 0.40832 0.89639 0.89385 0.70039 0.19719 0.12300 0.19033 1.17451 0.81381 0.73718 0.78997 0.89992 0.82194 0.79901 0.15954 -0.02087 0.25756 1.17439 0.81394 0.75809 0.54290 0.95172 0.90482 0.75890 0.19025 0.03375 0.22379 1.17440 0.81399 0.75839 0.53099 0.90530 0.95046 0.75678 -0.04815 0.13114 0.21555 1.17439 0.81396 0.75549 0.56500 0.93422 0.94530 0.72922 0.07936 0.16393 0.21244 1.17439 0.81396 0.75594 0.56326 0.92340 0.95728 0.72756 0.10220 0.13734 0.21024 1.17426 0.81434 0.73588 0.71795 0.97410 0.92618 0.78613 0.20966 0.18539 0.11334 1.17443 0.81410 0.75795 0.54164 0.92157 0.94143 0.73540 0.00038 0.10408 0.23406 1.17443 0.81410 0.75781 0.54298 0.94808 0.91465 0.73576 0.15133 -0.04814 0.23504 1.17459 0.81414 0.79343 0.26111 0.79323 0.79377 0.87509 0.08582 0.10646 0.10482 1.17419 0.81430 0.72818 0.70719 0.93983 0.93578 0.86424 0.21734 0.21288 0.16561 0.51241 0.21925 0.51096 0.22475 0.50941 0.19961 0.50914 0.19874 0.51302 0.26879 0.50569 0.23017 0.50583 0.21282 0.51452 0.24275 0.51451 0.24266 0.50519 0.25883 0.50892 0.24117 0.50406 0.22860 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 Br O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.081073 -0.196484 -0.173349 -0.252821 -0.205581 0.078842 0.368063 0.338424 0.262249 0.254033 -0.129413 -0.180049 -0.432575 -0.352553 -0.188833 -0.373301 -0.365572 -0.637234 -0.225041 -0.226047 0.197551 -0.759559 0.268334 0.264284 0.290973 0.292119 0.218190 0.264138 0.281351 0.242730 0.242829 0.235975 0.249916 0.267337 0.00000 -7.08383456e-01 2.28690194e-01 -3.03987555e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8005 0.5813 -0.0773 1.8936 -134.1858 -142.5424 -132.9033 30.0930 -3.7215 -3.8148 2.3580 -5.9986 3.6406 30.0930 -3.7215 -3.8148 -144.4866 -121.6053 18.4120 -22.7665 -7.3567 -4.8877 27.0136 -45.8333 3.6087 1.9588 -5611.2189 -3788.4352 -514.2957 636.4251 74.9787 305.0303 145.5772 201.3225 211.2864 -1643.0848 -1000.7210 -751.4329 39.3620 64.5978 -21.0503 0 -947.6243207 6.373E-9 5.502E-6 1.7531413,-4.4598119,2.7066705,22.3733902,-2.7668549,-2.8361763 C01 [X(C17H12Br1N1O3)] -0.7083835 0.2286902 -0.0303988 @ -0.000000364 0.000001130 0.000003292 0.000002842 0.000001218 -0.000001319 0.000000645 -0.000002166 0.000000428 -0.000001945 0.000001102 0.000000057 -0.000022573 -0.000003751 0.000015627 0.000004925 -0.000015293 -0.000002922 -0.000007304 0.000015404 -0.000002126 -0.000001488 0.000000515 -0.000000614 -0.000001856 -0.000000493 -0.000001833 -0.000000462 0.000001407 -0.000001707 -0.000003174 0.000008088 -0.000004320 0.000000483 -0.000007371 0.000002888 0.000002841 -0.000005529 -0.000001815 0.000002501 0.000000502 0.000006200 -0.000000961 -0.000000073 0.000003333 -0.000001186 -0.000000477 -0.000001447 0.000001006 -0.000000381 -0.000001911 0.000008899 -0.000009428 -0.000019121 0.000002249 -0.000001187 -0.000002385 -0.000000123 0.000002306 -0.000002027 0.000007483 -0.000002641 -0.000007219 0.000007075 0.000002162 -0.000000314 -0.000000358 -0.000000174 0.000001849 -0.000000443 -0.000000287 0.000002794 -0.000000663 0.000000578 -0.000001645 -0.000000933 -0.000001520 -0.000000263 0.000013832 0.000000006 0.000016807 -0.000002193 0.000004096 0.000001043 -0.000006689 0.000011041 0.000000797 -0.000000231 0.000000537 -0.000002926 0.000000616 -0.000001074 -0.000001799 -0.000001548 0.000002675 -0.000000737 -0.000000339 -0.000002000 0.000000620 -0.000000563 0.000001079 0.000002717 346.0907999999998 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000080770 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.0907999999998 0 1 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11887.inp" -scrdir="/scratch/" chk=000080770-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 000080770 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000044 0.099973 0.029533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.4146050379 245 571 245 76 76 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 34 34 34 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 0 346.0907999999998 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.665630 0.000000 2.934054 5.498439 0.000000 8.314688 4.158063 8.458669 0.000000 6.206782 2.746555 6.175121 2.319782 0.000000 4.325912 2.428392 3.712971 4.760690 2.521077 0.000000 3.006193 3.710215 2.431413 6.081252 3.821038 1.448460 0.000000 4.792518 2.897525 4.906270 3.639917 1.426920 1.434473 2.495780 0.000000 5.714251 2.391142 3.676577 6.374011 4.470383 2.572727 2.944329 3.885230 0.000000 4.833246 3.676312 2.390421 7.392425 5.282917 2.942276 2.575371 4.375768 1.418953 0.000000 5.542931 1.273816 4.227661 4.918952 2.999590 1.502828 2.553029 2.543353 1.489940 2.532611 0.000000 3.358998 4.230975 1.268691 7.314868 5.060941 2.556791 1.508392 3.868175 2.536639 1.492026 2.961268 0.000000 1.955415 4.858282 2.942507 6.414496 4.263721 2.465471 1.421860 2.844206 4.358397 3.887680 3.831144 2.562065 0.000000 4.178848 4.285294 5.138259 4.238887 2.429676 2.458766 2.849145 1.418480 5.027323 5.228804 3.825412 4.354730 2.438822 0.000000 2.841629 5.084240 4.347501 5.629276 3.726568 2.839228 2.467933 2.454396 5.218410 5.041136 4.324268 3.859153 1.414366 1.399655 0.000000 7.086313 2.814431 4.844881 6.953919 5.354216 3.865331 4.361625 5.046738 1.417919 2.454946 2.506962 3.831076 5.773138 6.294696 6.597221 0.000000 5.629642 4.844896 2.812112 8.735611 6.667937 4.359183 3.868094 5.791946 2.454572 1.417691 3.827294 2.506551 5.058792 6.613855 6.316599 2.830038 0.000000 7.034803 2.842544 6.572071 2.716968 1.482761 3.153851 4.464701 2.516137 4.529136 5.447886 3.230384 5.455934 5.123230 3.594960 4.779733 5.195840 6.726451 0.000000 7.643831 4.221832 5.060932 8.360060 6.716462 5.020305 5.222003 6.305500 2.448526 2.830193 3.803177 4.321909 6.610098 7.475835 7.607229 1.408096 2.449468 6.517383 0.000000 7.010126 5.061993 4.219795 9.160143 7.282085 5.219193 5.023221 6.618847 2.829926 2.448535 4.319529 3.803816 6.309858 7.612778 7.486919 2.449352 1.408186 7.184643 1.419328 0.000000 7.106844 3.503994 7.346767 1.265522 1.413369 3.682578 4.937548 2.506970 5.531177 6.429830 4.045143 6.228854 5.217065 3.091893 4.453743 6.289578 7.810065 2.461390 7.686614 8.356815 0.000000 6.862544 4.160438 7.462339 2.436888 2.529061 4.054334 5.075884 2.954607 5.974494 6.745696 4.560820 6.413795 5.131731 3.122232 4.277220 6.805888 8.118478 3.863320 8.159406 8.741161 1.525514 0.000000 4.997728 4.956007 6.204415 3.882951 2.622041 3.447578 3.941519 2.171164 6.001215 6.293404 4.703685 5.445171 3.428046 1.094077 2.163145 7.206618 7.687444 3.793431 8.441989 8.652075 2.882690 2.866670 0.000000 2.875224 6.149393 5.017024 6.282610 4.593979 3.932487 3.453171 3.443511 6.281237 6.012792 5.414729 4.733460 2.173878 2.165974 1.093357 7.668585 7.227122 5.671795 8.644251 8.451478 5.152139 4.822569 2.493257 0.000000 7.832730 2.460407 5.799275 6.440742 5.152066 4.175376 4.965564 5.131789 2.162721 3.434772 2.682117 4.697116 6.348900 6.476550 6.988523 1.094191 3.923927 4.894773 2.190076 3.452224 5.934177 6.531902 7.281809 8.075130 0.000000 5.338501 5.798670 2.456443 9.541759 7.385744 4.963228 4.177568 6.376105 3.434251 2.162162 4.692591 2.679170 5.155848 7.017541 6.512051 3.923937 1.094212 7.505378 3.452486 2.190415 8.556810 8.796393 8.106668 7.317015 5.017592 0.000000 6.536225 3.144447 5.928381 3.762199 2.119191 2.929170 4.033078 2.581920 4.247920 4.970272 3.145210 4.904386 4.720977 3.585865 4.552028 5.020037 6.199792 1.101428 6.233607 6.744197 3.366158 4.644414 3.948972 5.456615 4.910382 6.899636 0.000000 7.807098 3.852588 7.556402 2.418303 2.106209 4.165573 5.425470 3.307363 5.625152 6.533200 4.327953 6.482882 5.924432 4.121008 5.386861 6.238725 7.803746 1.102197 7.552442 8.249211 2.608073 4.114391 4.037372 6.155208 5.865025 8.566576 1.807406 0.000000 7.639006 2.298478 6.827858 2.964301 2.135016 3.456687 4.844951 3.142625 4.210987 5.338032 3.026510 5.639058 5.720483 4.405427 5.545553 4.598825 6.525643 1.102535 5.930546 6.775933 2.873044 4.218000 4.697194 6.506755 4.115369 7.413225 1.803268 1.792594 0.000000 8.734587 4.879812 6.132225 8.951787 7.489912 5.993406 6.289761 7.215125 3.441292 3.925305 4.679090 5.416965 7.684941 8.441383 8.645412 2.173563 3.440152 7.194664 1.095116 2.182888 8.383716 8.891764 9.372653 9.693358 2.529811 4.359798 6.976092 8.181505 6.487668 0.000000 7.736514 6.133387 4.877143 10.244376 8.373496 6.286951 5.996319 7.695894 3.925031 3.441202 5.414584 4.678848 7.224335 8.655294 8.457404 3.440040 2.173591 8.243282 2.182893 1.095108 9.450834 9.821501 9.705837 9.387555 4.359489 2.530211 7.771865 9.296895 7.817173 2.512273 0.000000 6.872463 5.139398 7.879442 2.926512 3.127236 4.657078 5.505013 3.413600 6.817799 7.456059 5.405298 6.935104 5.279826 3.116578 4.192899 7.752786 8.848734 4.459891 9.090644 9.579774 2.176116 1.105234 2.530678 4.500180 7.544895 9.442563 5.156985 4.549410 5.002884 9.871253 10.658401 0.000000 6.066128 3.811006 6.625040 3.325084 2.692575 3.449397 4.320530 2.613843 5.313211 5.973936 4.004227 5.604759 4.394685 2.795867 3.717859 6.219002 7.320005 4.122334 7.511992 7.994726 2.211000 1.101012 2.883179 4.335258 6.071765 7.954194 4.743387 4.622551 4.424524 8.293532 9.056850 1.793044 0.000000 7.832556 4.545641 8.318761 2.584018 3.336833 4.900456 5.977377 3.929600 6.523375 7.412985 5.157081 7.229846 6.124798 4.214789 5.334397 7.183090 8.738334 4.498983 8.535333 9.234759 2.127645 1.101564 3.950075 5.864296 6.778846 9.477711 5.402456 4.675032 4.647727 9.171441 10.300900 1.775734 1.797631 0.000000 C17H12BrNO3 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 0 346.0907999999998 AuxInfo=1/0/N:22,18,20,19,17,16,15,14,21,10,9,13,8,7,6,12,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:34BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s2s6s9;s3s7s10;s1s7;s8;s13s14;s9;s10;s5;s16;s17s19;s4s5;s21;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2492309 0.2049760 0.1178844 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= 12090 NPrTT= 62259 LenC2= 10813 LenP2D= 35118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 1.71D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -947.235360318160 -946.412440192131 0.822920126029 -947.146945492671 -0.734505300540 -945.820415192555 1.326530300116 -947.598493676237 -1.778078483683 -947.605478470065 -0.006984793828 -947.622403279945 -0.016924809880 -947.624027809315 -0.001624529370 -947.624180656021 -0.000152846706 -947.624258761119 -0.000078105098 -947.624288555382 -0.000029794263 -947.624303967043 -0.000015411661 -947.624310807717 -0.000006840673 -947.624311692393 -0.000000884676 -947.624311766080 -0.000000073687 -947.624311780630 -0.000000014549 -947.624311782358 -0.000000001728 -947.624311782456 -0.000000000098 -947.624311782517 -0.000000000061 -947.624311782486 0.000000000030 -947.624311782 20 9.342243859091e+02 -5.538313103006e+03 1.989049800276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719558. IVT= 202033 IEndB= 202033 NGot= 939524096 MDV= 485247884 LenX= 485247884 LenY= 485187418 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461527920. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.24D+03 1.51D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.34D+02 3.33D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.79D+00 2.27D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.26D-03 3.76D-03. 89 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.12D-07 6.20D-05. 19 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.14D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 6.10D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 9.83D-15 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.494 11.926 293.278 0.532 -1.837 103.692 744.057 -37.990 592.636 9.147 -17.781 164.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3608.400S 2017-06-11T21:15:36.000+02:00 -18.77360 -18.77322 -18.74179 -14.05379 -10.01313 -10.01250 -10.01044 -9.99304 -9.98901 -9.96630 -9.96236 -9.95168 -9.94892 -9.94585 -9.94554 -9.93796 -9.93763 -9.93365 -9.93337 -9.92609 -9.90709 -0.97073 -0.96861 -0.95718 -0.88000 -0.82680 -0.81240 -0.76884 -0.74966 -0.71297 -0.71146 -0.70089 -0.68968 -0.64223 -0.62593 -0.61762 -0.59636 -0.57625 -0.54812 -0.52167 -0.51414 -0.48441 -0.46955 -0.45589 -0.44992 -0.44380 -0.43995 -0.42762 -0.41490 -0.41086 -0.40609 -0.40453 -0.39088 -0.38440 -0.37780 -0.37434 -0.37161 -0.36671 -0.36185 -0.35852 -0.35563 -0.34052 -0.33915 -0.33279 -0.32595 -0.31251 -0.29866 -0.27085 -0.26771 -0.25890 -0.25422 -0.25030 -0.23134 -0.21851 -0.21046 -0.20765 -0.15065 -0.11124 -0.07875 -0.06951 -0.06055 -0.03116 -0.01419 -0.01079 0.03837 0.04513 0.04849 0.05802 0.07898 0.08324 0.09076 0.09395 0.10793 0.11404 0.11625 0.12498 0.12587 0.13468 0.13916 0.14529 0.15177 0.16109 0.16329 0.16398 0.17976 0.18083 0.18460 0.18769 0.19476 0.20287 0.21056 0.21874 0.22362 0.23176 0.23816 0.24502 0.25415 0.25457 0.25914 0.26984 0.27518 0.28318 0.28341 0.28991 0.29853 0.30141 0.30666 0.32047 0.32381 0.32924 0.33433 0.34025 0.34119 0.34587 0.34607 0.35516 0.35865 0.36272 0.36493 0.37256 0.37453 0.37746 0.38155 0.39256 0.39742 0.40741 0.40958 0.41595 0.44047 0.44282 0.45124 0.45490 0.45874 0.46211 0.47881 0.48470 0.48699 0.49486 0.50487 0.50808 0.51164 0.52989 0.53517 0.54523 0.55714 0.57371 0.58925 0.59574 0.59873 0.61045 0.62021 0.62869 0.65812 0.66906 0.68142 0.69706 0.71774 0.73420 0.75138 0.77872 0.79232 0.80117 0.80904 0.83000 0.83220 0.83643 0.86597 0.87328 0.89603 0.91129 0.92076 0.93120 0.93617 0.94697 0.95879 0.97455 0.98163 0.99744 1.00489 1.03483 1.05095 1.07821 1.08602 1.10868 1.12156 1.12264 1.13813 1.14928 1.16976 1.17823 1.19714 1.20024 1.21608 1.22506 1.25180 1.28445 1.29969 1.39805 1.45708 1.50255 1.65023 1.68213 1.73975 8.27209 22.22278 22.41683 22.41925 22.48858 22.54481 22.55089 22.55860 22.56325 22.60581 22.61245 22.62861 22.67365 22.68790 22.69424 22.70517 22.76634 22.76871 31.52826 41.53670 41.54154 41.56101 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 Br O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.081051 -0.196440 -0.173368 -0.252876 -0.205574 0.078849 0.367774 0.338450 0.262206 0.254037 -0.129465 -0.179968 -0.432454 -0.352764 -0.188676 -0.373264 -0.365564 -0.637089 -0.225004 -0.226037 0.197664 -0.759666 0.268399 0.264268 0.290991 0.292123 0.218138 0.264086 0.281314 0.242719 0.242816 0.236002 0.249958 0.267360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O N C C C C C C C C C C C C C C C C C 0.081051 -0.196440 -0.173368 -0.252876 -0.205574 0.078849 0.367774 0.338450 0.262206 0.254037 -0.129465 -0.179968 -0.432454 -0.084365 0.075592 -0.082272 -0.073441 0.126449 0.017715 0.016779 0.197664 -0.006346 0.00000 7.30534340e-01 1.34000698e-01 -5.77727372e-02 3.26494460e+02 1.19256586e+01 2.93277742e+02 5.31569512e-01 -1.83674955e+00 1.03691607e+02 -0.0004 -0.0002 0.0007 2.2293 4.8776 6.5770 24.7941 31.5498 48.4363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7856 31.4360 48.4215 55.7033 83.5360 112.7411 116.5667 121.0910 137.7124 151.1030 174.0820 194.9433 217.2786 227.6764 266.6375 291.6587 323.0166 350.2235 365.7085 374.3205 387.9648 417.7573 422.5289 437.5181 470.9810 477.1921 488.3113 504.4914 577.6917 591.8223 608.2010 628.6454 646.3175 667.9343 697.0110 731.4716 747.2550 753.9423 798.4263 810.9303 840.5548 853.5074 896.8445 907.6855 930.0137 966.3799 972.9751 999.0762 1000.1878 1016.1508 1036.0092 1036.1811 1083.0473 1089.0325 1109.1012 1113.2505 1143.1828 1168.6391 1171.5657 1182.5999 1241.2587 1266.7020 1289.8293 1293.3868 1321.0161 1353.9894 1366.4895 1386.9775 1404.6219 1410.4486 1433.3095 1441.5002 1448.2359 1452.2466 1469.2739 1472.8497 1490.0083 1524.1607 1535.0526 1561.2393 1569.3880 1596.6624 1603.5118 1609.4564 3002.2987 3002.9103 3094.5671 3099.1517 3119.8329 3124.8776 3139.4745 3154.4846 3154.7426 3166.4523 3174.8543 3176.3396 7.3773 5.7943 6.1393 7.7657 2.5511 1.4914 3.5217 1.1245 7.1623 5.3702 4.3965 4.0570 8.8524 5.2129 5.7810 4.9998 6.2429 6.1815 5.8874 5.0008 10.5438 3.3585 5.4971 4.1883 7.4150 7.4899 5.0309 4.9669 4.1902 3.4826 5.5348 6.4289 5.8966 4.6844 7.5810 2.8366 3.8083 6.3934 6.1497 1.9381 1.5755 3.3389 5.0712 5.4276 1.6788 2.3923 1.4109 1.4295 2.3756 1.3607 1.8211 1.7948 3.5120 2.5201 1.7904 2.2181 1.9590 1.8651 1.1467 1.4942 1.7681 3.6778 2.6386 3.7737 4.8719 5.4243 6.1649 1.2104 10.4478 1.7068 1.5936 2.3494 1.1594 1.0781 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