Gaussian 09 GINC-KIMIK2032 CBGUSER 000031418 EM64L-G09RevD.01 1-May-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 306.06999999999977 0 1 AuxInfo=1/0/N:19,18,17,15,14,16,13,8,7,12,10,6,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s4s5;s3s6s8;s1s6;s10;s7;s8;s12s13;s14;s15s17;s4;s13;s14;s15;s16;s4;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19742.inp" -scrdir="/scratch/" chk=000031418.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 000031418 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 79 16 16 14 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 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 12 13 13 14 14 15 15 16 17 17 18 19 19 19 12 9 11 10 19 24 6 9 10 11 12 8 9 14 11 15 13 16 16 20 17 21 18 22 23 18 25 26 27 28 29 1.9096 1.2246 1.2232 1.4139 1.4283 1.0129 1.3965 1.4772 1.4 1.4772 1.4 1.3965 1.4771 1.4 1.4771 1.4001 1.3951 1.3951 1.3935 1.0861 1.3953 1.0866 1.3951 1.0866 1.0876 1.3934 1.0862 1.0862 1.0946 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 6 6 9 5 5 11 8 8 9 7 7 11 2 2 5 4 4 5 3 3 6 1 1 6 10 10 16 7 7 17 8 8 18 12 12 13 14 14 18 15 15 17 4 4 4 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 24 24 9 10 10 11 12 12 9 14 14 11 15 15 5 7 7 5 13 13 6 8 8 6 16 16 16 20 20 17 21 21 18 22 22 13 23 23 18 25 25 17 26 26 27 28 29 28 29 29 122.7796 117.2608 117.4041 120.4734 119.9153 119.6113 120.4839 119.9123 119.6038 120.4777 119.9198 119.6025 120.4848 119.9141 119.601 122.328 118.6269 119.0451 123.1497 116.8621 119.9882 123.7836 117.1814 119.035 126.7236 113.2937 119.9827 120.098 122.3286 117.5688 119.9766 121.4839 118.5395 119.9815 121.603 118.4156 120.1035 121.5703 118.326 120.1071 119.9365 119.9564 120.1009 119.9502 119.9489 111.6965 111.7543 109.5273 109.4374 106.8913 107.3224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 24 24 10 10 10 24 24 24 9 9 10 10 6 6 10 10 6 6 9 9 5 5 12 12 5 5 11 11 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 11 11 4 4 5 5 1 1 6 6 10 10 20 20 7 7 21 21 8 8 22 22 14 14 25 25 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 10 10 10 10 19 19 19 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 13 5 13 27 28 29 27 28 29 11 12 11 12 2 7 2 7 4 13 4 13 3 8 3 8 1 16 1 16 11 15 11 15 2 5 2 5 17 21 17 21 3 6 3 6 18 22 18 22 16 20 16 20 13 23 13 23 12 23 12 23 18 25 18 25 17 26 17 26 15 26 15 26 149.8961 -30.0842 -11.4826 168.537 73.8494 -49.1332 -167.9276 -124.7968 112.2205 -6.5738 -0.0374 179.9631 179.9761 -0.0234 -179.9868 0.0326 -0.0003 -179.9808 -179.9686 0.0111 0.0448 -179.9755 -179.9447 0.0232 0.0549 -179.9772 -179.959 0.0163 0.0415 -179.9832 -0.0001 -179.9851 179.9899 0.0049 -179.9948 -0.0135 0.0152 179.9964 -0.0074 179.9981 179.9827 -0.0118 179.9659 -0.0041 -0.049 179.981 0.0074 179.9916 -179.9778 0.0065 179.9892 -0.8102 0.0082 179.2088 179.9815 0.1475 0.003 -179.831 -0.0153 179.8241 -179.2532 0.5861 -0.0023 179.9982 179.9923 -0.0072 -0.0172 179.9994 179.9981 0.0146 0.0146 179.9981 -179.9859 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8911 NPrTT= 45865 LenC2= 8140 LenP2D= 27213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.22D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00723 0.01092 0.01262 0.01376 0.01627 0.01704 0.01784 0.01837 0.01873 0.01980 0.02070 0.02113 0.02115 0.02120 0.02122 0.02146 0.02156 0.02160 0.02166 0.02166 0.02193 0.03706 0.04383 0.06109 0.07333 0.07790 0.14612 0.15777 0.15999 0.16000 0.16000 0.16000 0.16000 0.16022 0.16086 0.16127 0.18057 0.21976 0.22001 0.22459 0.22582 0.23777 0.24494 0.24524 0.24679 0.24933 0.25000 0.25001 0.25124 0.25309 0.28767 0.32565 0.33797 0.34144 0.34233 0.34357 0.34787 0.35046 0.35171 0.35208 0.35216 0.35257 0.35262 0.35486 0.39095 0.40592 0.41184 0.41902 0.42596 0.43283 0.44810 0.45222 0.45907 0.45913 0.46054 0.46288 0.46479 0.47552 0.49211 0.81863 0.92843 RFO step: Lambda=-3.38221784D-06. 1 2 3 0.00169952 0.00000184 0.00000000 0.00000435 0.00000421 0.00000421 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 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 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 3.69953 2.45258 2.40067 2.59146 2.76256 1.96965 2.74215 2.77818 2.74821 2.84707 2.67547 2.68237 2.80300 2.67982 2.82308 2.67956 2.70897 2.68657 2.62992 2.06528 2.65974 2.06697 2.66002 2.06763 2.06721 2.68261 2.06965 2.06954 2.09400 2.09325 2.08109 2.17273 1.98436 2.12609 2.10999 2.09825 2.07495 2.08670 2.06781 2.12867 2.10359 2.09263 2.08697 2.11754 2.08966 2.07598 2.12930 2.06823 2.08565 2.11249 2.10159 2.06910 2.13571 2.08463 2.06285 2.18968 1.98268 2.11082 2.10574 2.09417 2.08328 2.09583 2.06236 2.12499 2.09753 2.06144 2.12422 2.11464 2.07743 2.09111 2.09558 2.09470 2.09290 2.09514 2.09466 2.09338 1.95708 1.95519 1.89386 1.88827 1.88414 1.88266 3.13750 -0.00396 -0.00586 3.13587 1.08492 -1.04217 -3.11872 -2.05477 2.10132 0.02477 0.00167 -3.14032 -3.14036 0.00085 -3.13691 0.00590 0.00511 -3.13527 -3.14142 0.00005 -0.00025 3.14122 3.13466 -0.00851 -0.00653 3.13349 -3.14097 -0.00038 0.00023 3.14081 -0.00058 -3.14065 3.13982 -0.00025 3.13626 -0.00650 -0.00414 3.13628 0.00065 -3.14098 3.14107 -0.00057 -3.13508 0.00804 0.00500 -3.13507 -0.00033 3.14089 -3.14044 0.00078 3.14002 -0.00096 -0.00145 3.14076 3.13967 -0.00167 -0.00103 3.14082 0.00196 -3.13988 -3.14025 0.00109 -0.00048 3.14126 3.14116 -0.00028 0.00051 -3.14133 -3.14070 0.00065 -0.00010 -3.14145 3.14134 0.00000 0.00005 -0.00017 0.00015 0.00004 -0.00006 0.00007 0.00019 0.00018 0.00009 0.00052 0.00060 -0.00002 -0.00005 -0.00004 0.00007 -0.00008 0.00011 -0.00002 -0.00007 0.00002 0.00020 0.00005 0.00020 0.00005 0.00006 0.00005 0.00005 0.00005 0.00006 0.00017 0.00011 -0.00006 0.00003 0.00003 0.00009 0.00013 -0.00022 -0.00016 -0.00022 0.00037 0.00005 0.00003 -0.00008 0.00010 0.00002 -0.00012 -0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00005 0.00038 -0.00031 -0.00006 0.00038 -0.00037 -0.00001 0.00007 -0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00008 -0.00006 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00007 -0.00005 -0.00001 -0.00008 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00005 0.00005 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00011 0.00007 0.00002 0.00017 0.00005 0.00011 -0.00016 0.00023 0.00004 0.00004 -0.00014 -0.00024 0.00000 -0.00026 0.00003 0.00012 -0.00008 -0.00023 -0.00002 -0.00012 0.00000 -0.00011 -0.00001 -0.00004 -0.00009 -0.00004 -0.00004 -0.00006 -0.00012 -0.00011 0.00007 0.00021 -0.00030 0.00001 0.00008 -0.00009 -0.00022 -0.00017 0.00039 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00007 -0.00022 0.00008 0.00002 0.00010 -0.00013 0.00014 -0.00031 0.00013 0.00023 -0.00035 0.00012 0.00004 -0.00010 0.00006 0.00002 -0.00018 0.00016 0.00002 -0.00020 0.00018 0.00006 -0.00016 0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00042 0.00003 0.00006 0.00010 0.00011 0.00013 -0.00106 0.00008 0.00006 0.00120 0.00162 0.00176 0.00154 0.00041 0.00055 0.00033 0.00108 0.00107 0.00000 0.00000 -0.00005 -0.00145 0.00101 -0.00039 0.00041 -0.00071 -0.00064 -0.00176 -0.00059 -0.00010 -0.00058 -0.00008 0.00020 0.00042 0.00019 0.00041 0.00018 0.00012 0.00001 -0.00005 -0.00054 0.00081 -0.00037 0.00098 0.00010 0.00000 -0.00007 -0.00017 -0.00005 -0.00054 0.00000 -0.00048 -0.00004 0.00003 -0.00009 -0.00003 -0.00008 -0.00020 0.00103 0.00091 0.00009 -0.00039 -0.00011 -0.00059 -0.00064 -0.00016 -0.00052 -0.00003 -0.00007 -0.00011 0.00004 0.00000 0.00007 0.00001 0.00000 -0.00006 -0.00002 0.00004 0.00002 0.00008 0.00014 -0.00040 0.00008 -0.00003 -0.00035 0.00004 0.00025 0.00076 -0.00020 0.00132 0.00114 0.00010 0.00019 -0.00010 0.00053 -0.00025 0.00003 0.00005 0.00015 0.00011 0.00062 0.00013 0.00059 0.00017 0.00022 0.00025 0.00020 0.00021 0.00025 0.00065 0.00049 -0.00040 -0.00015 0.00056 0.00036 0.00045 -0.00081 -0.00014 -0.00045 0.00059 0.00019 0.00007 -0.00026 0.00037 0.00007 -0.00045 -0.00026 0.00059 -0.00033 0.00003 0.00007 -0.00009 0.00111 -0.00068 -0.00043 0.00086 -0.00074 -0.00011 0.00008 -0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00007 -0.00004 -0.00003 0.00014 0.00000 -0.00014 -0.00014 0.00001 0.00012 -0.00012 -0.00005 0.00016 0.00035 0.00018 -0.00002 -0.00049 -0.00046 0.00042 0.00026 -0.00104 0.00148 0.00018 -0.00320 -0.00294 -0.00356 -0.00451 -0.00426 -0.00487 -0.00237 -0.00145 -0.00135 -0.00043 -0.00128 0.00028 -0.00228 -0.00072 -0.00016 0.00111 0.00083 0.00211 0.00165 0.00283 0.00070 0.00187 -0.00172 -0.00057 -0.00078 0.00038 -0.00084 -0.00136 0.00066 0.00014 0.00286 0.00136 0.00137 -0.00014 -0.00031 -0.00020 0.00118 0.00129 -0.00010 -0.00124 0.00042 -0.00072 0.00008 0.00012 -0.00043 -0.00038 0.00045 -0.00118 -0.00081 -0.00244 0.00192 0.00296 0.00089 0.00193 -0.00018 -0.00122 0.00145 0.00040 0.00025 0.00015 0.00014 0.00003 -0.00014 0.00008 -0.00018 0.00004 -0.00003 -0.00025 0.00008 -0.00014 0.00017 -0.00029 0.00015 -0.00001 -0.00018 0.00009 0.00036 0.00060 0.00003 0.00136 0.00118 -0.00004 -0.00005 -0.00010 0.00027 -0.00022 0.00015 -0.00003 -0.00007 0.00009 0.00050 0.00013 0.00048 0.00016 0.00018 0.00016 0.00016 0.00017 0.00019 0.00053 0.00038 -0.00033 0.00006 0.00027 0.00037 0.00053 -0.00090 -0.00036 -0.00062 0.00098 0.00016 0.00006 -0.00023 0.00037 0.00005 -0.00042 -0.00016 0.00039 -0.00023 0.00005 0.00017 -0.00022 0.00127 -0.00098 -0.00029 0.00108 -0.00109 0.00001 0.00012 -0.00014 0.00002 0.00005 -0.00018 0.00013 0.00009 -0.00024 0.00014 0.00019 -0.00016 -0.00003 -0.00013 0.00002 0.00012 -0.00012 -0.00003 0.00015 -0.00006 0.00021 0.00004 -0.00038 -0.00035 0.00055 -0.00081 -0.00096 0.00154 0.00138 -0.00158 -0.00118 -0.00202 -0.00410 -0.00371 -0.00455 -0.00129 -0.00038 -0.00135 -0.00044 -0.00133 -0.00117 -0.00127 -0.00111 0.00025 0.00041 0.00019 0.00034 0.00106 0.00273 0.00012 0.00179 -0.00152 -0.00015 -0.00059 0.00079 -0.00066 -0.00124 0.00067 0.00009 0.00233 0.00217 0.00100 0.00084 -0.00021 -0.00020 0.00111 0.00112 -0.00015 -0.00178 0.00042 -0.00120 0.00005 0.00015 -0.00052 -0.00041 0.00037 -0.00138 0.00022 -0.00154 0.00201 0.00257 0.00078 0.00134 -0.00081 -0.00138 0.00093 0.00037 0.00018 0.00004 0.00017 0.00003 -0.00007 0.00009 -0.00018 -0.00002 -0.00005 -0.00021 0.00010 -0.00007 3.69970 2.45230 2.40082 2.59145 2.76238 1.96974 2.74251 2.77878 2.74824 2.84844 2.67664 2.68233 2.80295 2.67972 2.82335 2.67935 2.70912 2.68654 2.62984 2.06537 2.66024 2.06710 2.66050 2.06779 2.06739 2.68277 2.06981 2.06972 2.09419 2.09378 2.08147 2.17241 1.98442 2.12636 2.11036 2.09877 2.07405 2.08634 2.06719 2.12966 2.10376 2.09269 2.08674 2.11791 2.08971 2.07556 2.12914 2.06862 2.08542 2.11254 2.10176 2.06888 2.13698 2.08365 2.06256 2.19077 1.98159 2.11083 2.10586 2.09402 2.08330 2.09588 2.06218 2.12512 2.09762 2.06120 2.12437 2.11483 2.07727 2.09108 2.09545 2.09472 2.09302 2.09502 2.09463 2.09354 1.95701 1.95540 1.89390 1.88788 1.88380 1.88321 3.13669 -0.00492 -0.00432 3.13725 1.08335 -1.04335 -3.12074 -2.05887 2.09761 0.02023 0.00038 -3.14069 3.14148 0.00041 -3.13824 0.00473 0.00384 -3.13638 -3.14117 0.00045 -0.00006 3.14156 3.13572 -0.00577 -0.00641 3.13528 3.14070 -0.00053 -0.00036 -3.14159 -0.00124 3.14130 3.14049 -0.00016 3.13858 -0.00433 -0.00315 3.13712 0.00045 -3.14118 -3.14101 0.00055 -3.13524 0.00626 0.00542 -3.13627 -0.00029 3.14104 -3.14096 0.00037 3.14039 -0.00234 -0.00123 3.13923 -3.14151 0.00090 -0.00024 -3.14102 0.00115 -3.14126 -3.13932 0.00146 -0.00029 3.14131 3.14133 -0.00025 0.00044 -3.14124 -3.14087 0.00063 -0.00015 3.14153 3.14144 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000603 0.000110 0.008193 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.773176e-06 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 12 13 13 14 14 15 15 16 17 17 18 19 19 19 12 9 11 10 19 24 6 9 10 11 12 8 9 14 11 15 13 16 16 20 17 21 18 22 23 18 25 26 27 28 29 1.9577 1.2979 1.2704 1.3713 1.4619 1.0423 1.4511 1.4701 1.4543 1.5066 1.4158 1.4194 1.4833 1.4181 1.4939 1.418 1.4335 1.4217 1.3917 1.0929 1.4075 1.0938 1.4076 1.0941 1.0939 1.4196 1.0952 1.0952 1.1081 1.1077 1.1013 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 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 10 10 19 6 6 9 5 5 11 8 8 9 7 7 11 2 2 5 4 4 5 3 3 6 1 1 6 10 10 16 7 7 17 8 8 18 12 12 13 14 14 18 15 15 17 4 4 4 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 24 24 9 10 10 11 12 12 9 14 14 11 15 15 5 7 7 5 13 13 6 8 8 6 16 16 16 20 20 17 21 21 18 22 22 13 23 23 18 25 25 17 26 26 27 28 29 28 29 29 124.4884 113.6954 121.8161 120.8935 120.2208 118.8857 119.5591 118.4769 121.964 120.5269 119.8986 119.5745 121.3262 119.7289 118.9449 122.0001 118.5008 119.4991 121.0369 120.4121 118.551 122.3671 119.4404 118.1925 125.4597 113.599 120.9413 120.65 119.9869 119.3631 120.0821 118.1648 121.7531 120.1794 118.1116 121.709 121.16 119.0282 119.8118 120.0681 120.0176 119.9142 120.043 120.015 119.942 112.1323 112.0241 108.51 108.1898 107.9535 107.8682 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 24 24 10 10 10 24 24 24 9 9 10 10 6 6 10 10 6 6 9 9 5 5 12 12 5 5 11 11 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 11 11 4 4 5 5 1 1 6 6 10 10 20 20 7 7 21 21 8 8 22 22 14 14 25 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 10 10 10 10 19 19 19 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 13 5 13 27 28 29 27 28 29 11 12 11 12 2 7 2 7 4 13 4 13 3 8 3 8 1 16 1 16 11 15 11 15 2 5 2 5 17 21 17 21 3 6 3 6 18 22 18 22 16 20 16 20 13 23 13 23 12 23 12 23 18 25 18 25 17 26 17 26 15 26 15 179.7655 -0.227 -0.3355 179.672 62.1616 -59.712 -178.6895 -117.7296 120.3969 1.4194 0.0955 -179.9269 180.0709 0.0485 -179.7316 0.3379 0.2926 -179.6378 -179.99 0.0026 -0.0141 179.9785 179.6029 -0.4874 -0.374 179.5357 180.0358 -0.0219 0.0129 -180.0448 -0.0331 180.0541 179.8986 -0.0142 179.6944 -0.3727 -0.2375 179.6954 0.0374 -179.965 -180.0302 -0.0327 -179.6271 0.4604 0.2863 -179.6261 -0.0191 179.9596 -179.934 0.0447 179.9096 -0.0548 -0.0831 179.9525 -180.1102 -0.0957 -0.0588 -180.0444 0.1124 -179.9022 -179.923 0.0625 -0.0274 179.9811 179.9751 -0.0163 0.0292 -179.985 -179.9487 0.0371 -0.0059 180.0083 179.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 0 306.06999999999977 AuxInfo=1/0/N:19,18,17,15,14,16,13,8,7,12,10,6,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s4s5;s3s6s8;s1s6;s10;s7;s8;s12s13;s14;s15s17;s4;s13;s14;s15;s16;s4;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568593 0.000000 2.852509 5.340246 0.000000 6.102452 2.609625 6.078551 0.000000 4.242673 2.369937 3.625173 2.474675 0.000000 2.967176 3.616312 2.384936 3.737260 1.396501 0.000000 5.640490 2.326956 3.575290 4.380961 2.546135 2.903909 0.000000 4.755904 3.588299 2.308434 5.199566 2.903938 2.546042 1.396494 0.000000 5.461574 1.224589 4.116811 2.904821 1.477230 2.494960 1.477109 2.494902 0.000000 4.694486 2.829733 4.802504 1.413924 1.399989 2.420798 3.823898 4.303731 2.487154 0.000000 3.280923 4.119198 1.223180 4.969645 2.495099 1.477239 2.495023 1.477145 2.895059 3.777777 0.000000 1.909624 4.788448 2.856076 4.205296 2.420811 1.400047 4.303758 3.823844 3.777714 2.792869 2.487116 0.000000 4.108153 4.223232 5.049229 2.393310 2.420445 2.793735 4.966580 5.158751 3.769098 1.395066 4.270934 2.416303 0.000000 7.001545 2.759048 4.728957 5.246331 3.823834 4.303683 1.399973 2.420833 2.486924 4.973031 3.777711 5.703630 6.219473 0.000000 5.534463 4.747176 2.730567 6.573534 4.303859 3.823907 2.420890 1.400118 3.777711 5.703748 2.487062 4.973128 6.525010 2.793024 0.000000 2.774907 5.028004 4.249302 3.681583 2.793645 2.420482 5.158747 4.966524 4.270835 2.416183 3.769103 1.395128 1.393526 6.524847 6.219586 0.000000 7.546978 4.153358 4.944901 6.606399 4.966585 5.158697 2.420451 2.793658 3.768984 6.219562 4.270762 6.524884 7.387030 1.395252 2.416208 7.517277 0.000000 6.912418 4.969494 4.124935 7.174336 5.158837 4.966577 2.793729 2.420535 4.270798 6.524980 3.769041 6.219574 7.517380 2.416386 1.395134 7.387058 1.393446 0.000000 6.904144 3.831614 7.245729 1.428329 3.737704 4.879080 5.704753 6.509845 4.238974 2.495217 6.193253 5.088759 2.888488 6.519454 7.885028 4.261169 7.888708 8.487968 0.000000 4.894414 4.921204 6.107812 2.637294 3.420120 3.879133 5.950467 6.225571 4.662931 2.178643 5.356135 3.383281 1.086128 7.145444 7.599964 2.126633 8.364891 8.562427 2.605291 0.000000 7.790885 2.483687 5.702517 5.092956 4.188385 4.947358 2.174773 3.415251 2.720744 5.119303 4.666699 6.330477 6.461394 1.086622 3.879353 6.976298 2.139197 3.390505 6.279553 7.286308 0.000000 5.293858 5.719216 2.455143 7.338169 4.949222 4.190506 3.416042 2.176112 4.667835 6.332341 2.722927 5.121625 6.978471 3.879271 1.086586 6.463705 3.389450 2.137714 8.627229 8.064506 4.965356 0.000000 2.842746 6.090012 4.940773 4.529084 3.880945 3.416829 6.224560 5.946208 5.358018 3.390027 4.656856 2.172122 2.136146 7.599355 7.139834 1.087619 8.560074 8.360376 4.877082 2.412289 8.063702 7.281051 0.000000 6.691531 1.876284 6.251998 1.012932 2.665307 4.047226 3.977386 5.009555 2.544041 2.082603 5.069807 4.784199 3.293543 4.621637 6.317699 4.483692 6.011207 6.737302 2.097135 3.633233 4.313716 7.184058 5.406236 0.000000 8.632628 4.813005 6.008476 7.369928 5.932360 6.217149 3.404751 3.879859 4.639198 7.122882 5.356959 7.593178 8.345738 2.153874 3.400035 8.550105 1.086201 2.152461 8.611870 9.290921 2.456495 4.281189 9.603722 6.681339 0.000000 7.629237 6.033733 4.782895 8.260431 6.217304 5.932424 3.879895 3.404898 5.356959 7.593278 4.639345 7.122985 8.550244 3.400116 2.153884 8.345843 2.152353 1.086166 9.571697 9.605628 4.282456 2.454508 9.285623 7.816793 2.478074 0.000000 6.992411 4.666826 7.675125 2.096235 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2.190332 8.758192 8.129018 5.016485 0.000000 2.861516 6.176331 5.016492 4.587034 3.933047 3.449229 6.282783 6.012055 5.403009 3.445620 4.728554 2.174189 2.155737 7.673547 7.229536 1.093921 8.650098 8.456250 4.955961 2.471436 8.078545 7.317308 0.000000 6.705116 1.685226 6.235167 1.042293 2.556731 4.000164 3.821901 4.887529 2.386925 2.028740 5.005655 4.751034 3.335993 4.469675 6.203547 4.482590 5.872158 6.615837 2.197741 3.710842 4.105388 7.047803 5.448774 0.000000 8.782001 4.865884 6.129649 7.364555 5.971702 6.291611 3.441061 3.926364 4.678989 7.196182 5.420028 7.692518 8.445312 2.173194 3.439608 8.648565 1.095213 2.182979 8.736305 9.379731 2.531056 4.359734 9.700838 6.551056 0.000000 7.776302 6.127525 4.870773 8.281164 6.271202 5.996732 3.924682 3.441828 5.407919 7.696452 4.680650 7.229436 8.668514 3.439824 2.173253 8.463142 2.183230 1.095155 9.738522 9.722342 4.359990 2.530595 9.393225 7.703883 2.512380 0.000000 7.064816 4.539856 7.709952 2.141397 4.245260 5.300781 6.347604 7.092033 4.887163 2.881188 6.689919 5.294517 2.967753 7.221152 8.491492 4.294185 8.590262 9.154818 1.108098 2.428329 6.948274 9.147547 4.798096 2.929735 9.339664 10.244746 0.000000 7.034682 4.547640 7.691805 2.139765 4.231691 5.280745 6.341202 7.079823 4.883573 2.864233 6.673215 5.266876 2.937708 7.219229 8.479007 4.261912 8.586275 9.146016 1.107700 2.394467 6.951501 9.132211 4.762302 2.940819 9.338151 10.235364 1.794772 0.000000 8.078157 3.986594 8.255159 2.090958 4.546856 5.858310 6.185206 7.191190 4.732344 3.380257 7.101866 6.177721 3.997400 6.790097 8.540602 5.385787 8.197450 8.981399 1.101267 3.675401 6.296269 9.339820 6.054297 2.366438 8.805697 10.068312 1.786891 1.785602 0.000000 0.3583707 0.2578846 0.1501131 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8911 NPrTT= 45865 LenC2= 8116 LenP2D= 27018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.30D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -794.882391450418 -794.968645841917 -0.086254391499 -795.041760233499 -0.073114391582 -794.598849356672 0.442910876827 -795.122059222976 -0.523209866304 -795.158023750379 -0.035964527403 -795.158798047451 -0.000774297072 -795.158827757224 -0.000029709773 -795.158853433022 -0.000025675798 -795.158856117153 -0.000002684131 -795.158856301747 -0.000000184595 -795.158856356705 -0.000000054958 -795.158856362431 -0.000000005725 -795.158856362847 -0.000000000417 -795.158856362895 -0.000000000047 -795.158856362894 0.000000000000 -795.158856363 16 7.837858619168e+02 -4.465197380891e+03 1.577870046671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.09585163e-01 1.31239946e+00 1.28733474e-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 35 8 8 7 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 -0.001664255 -0.019070709 0.000539186 0.015154656 0.082967661 -0.005917843 -0.011164278 -0.069008499 0.002311515 -0.020339323 -0.024513264 -0.004330195 -0.019802008 0.017269053 -0.004788277 -0.007391122 -0.026425170 -0.000591910 0.004218980 0.004690910 0.001703090 0.002466185 -0.000477609 -0.000173950 -0.011118128 -0.064405412 0.002753821 0.024211777 0.055118645 -0.002590978 -0.003171431 0.045946624 -0.001291125 0.004151187 -0.003351411 0.000499980 0.015299769 -0.022325696 0.004062796 -0.005832018 0.011574339 -0.000299099 -0.009701683 -0.007850507 0.000214840 0.015785292 0.009917015 0.000159889 -0.004037085 0.011882564 -0.000298737 -0.008142715 -0.008871159 0.000463733 0.015072802 0.006118530 -0.000495896 0.002896462 0.004835507 -0.000164063 0.006641577 0.003696508 -0.000251070 0.005274462 -0.005908243 0.000053817 0.000985823 -0.005089339 -0.000382683 -0.013375228 0.000869398 0.003312328 -0.004476466 0.004423020 -0.000022043 -0.005791397 -0.002408816 0.000191535 0.010480668 -0.001184556 -0.001626069 0.004169582 -0.003454503 0.007457659 -0.000802086 0.005035119 -0.000500253 0.082967661 0.017837097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.186713454703 -795.186960342648 -0.000246887945 -795.186942044958 0.000018297690 -795.186964821398 -0.000022776440 -795.186964741763 0.000000079635 -795.186965255537 -0.000000513774 -795.186965282625 -0.000000027087 -795.186965284108 -0.000000001483 -795.186965284166 -0.000000000058 -795.186965284250 -0.000000000084 -795.186965284237 0.000000000013 -795.186965284 11 7.824764412098e+02 -4.423906966052e+03 1.558014566716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762238 -18.757799 -14.030519 -9.997844 -9.996603 -9.979396 -9.972834 -9.949591 -9.945737 -9.940390 -9.938599 -9.933485 -9.932418 -9.932176 -9.926364 -9.925662 -9.921225 -9.920879 -0.954574 -0.952317 -0.877970 -0.810290 -0.798902 -0.753779 -0.734651 -0.700714 -0.699257 -0.691279 -0.642693 -0.622618 -0.598860 -0.585062 -0.547445 -0.528786 -0.504506 -0.497025 -0.473969 -0.449657 -0.441301 -0.434417 -0.420193 -0.418242 -0.417333 -0.396956 -0.393413 -0.392059 -0.378856 -0.370481 -0.364210 -0.357114 -0.354786 -0.350854 -0.342479 -0.326936 -0.320480 -0.313588 -0.302082 -0.256007 -0.255760 -0.251648 -0.244377 -0.241864 -0.221821 -0.200028 -0.194189 -0.137110 -0.088952 -0.062013 -0.047599 -0.044320 0.001152 0.007515 0.046768 0.056558 0.059124 0.072382 0.079452 0.083321 0.097448 0.109081 0.119455 0.122456 0.133584 0.139084 0.143960 0.149162 0.163043 0.163981 0.173761 0.181717 0.191150 0.196398 0.199852 0.208939 0.219846 0.222100 0.232291 0.234004 0.250045 0.259915 0.264608 0.276888 0.277975 0.289735 0.294345 0.296408 0.296741 0.305666 0.313777 0.316633 0.331414 0.339837 0.344383 0.344678 0.347666 0.350569 0.359603 0.364496 0.369949 0.372866 0.375001 0.376071 0.385482 0.397338 0.402125 0.402572 0.413427 0.422251 0.428591 0.452520 0.462991 0.474259 0.478061 0.479174 0.482337 0.483434 0.496671 0.500407 0.510933 0.531888 0.549182 0.553125 0.557727 0.575811 0.580436 0.608157 0.625136 0.628214 0.635265 0.636019 0.653706 0.679994 0.697394 0.744608 0.759577 0.770581 0.800958 0.823109 0.823594 0.834553 0.864548 0.872376 0.910785 0.927077 0.935482 0.951520 0.958429 0.981210 0.995048 1.018750 1.028512 1.034534 1.039647 1.044854 1.057290 1.090348 1.115238 1.136493 1.143464 1.160346 1.189458 1.203885 1.224312 1.234303 1.266123 1.293427 1.334497 1.399095 1.476666 1.489815 1.672324 1.745735 8.386716 22.225190 22.430638 22.498186 22.526337 22.562025 22.563481 22.577521 22.624009 22.637851 22.687370 22.703870 22.713934 22.727396 22.778063 22.782925 31.521572 41.540351 41.573736 29.117290 29.116458 22.045132 15.954183 15.954387 15.955253 15.956173 15.953324 15.957961 15.952803 15.953905 15.951581 15.953591 15.951762 15.955483 15.955612 15.953749 15.953888 2.553867 2.554247 1.900319 1.510700 1.479355 1.066414 1.503324 1.624825 1.698807 1.484668 1.616122 1.702078 1.504634 1.521964 1.564415 1.478780 1.613445 1.167480 1.496658 1.475107 1.514243 1.488965 1.321865 1.414453 1.017973 1.069588 1.386523 1.365223 1.801806 1.759248 1.746450 1.482136 0.995797 1.423196 1.429869 1.576606 1.285496 1.609739 1.186604 1.404582 1.108109 1.107286 1.264484 1.290366 2.395185 2.153629 1.529063 1.834670 1.623585 1.459738 1.479885 1.571327 1.722697 1.917146 0.375611 0.281703 0.437054 1.418464 1.120318 1.772374 1.357577 1.192007 1.423977 1.140445 1.256197 2.103141 1.467810 1.379326 1.189710 1.363391 1.438016 1.681464 1.399837 1.750740 1.631767 1.546854 1.153375 1.461918 1.284367 1.585758 1.246528 1.683953 1.551427 1.307019 1.763482 2.132643 1.316961 1.557634 1.445321 1.879552 2.125938 2.117189 1.494505 1.585305 1.378239 2.029876 1.390370 1.913034 1.914676 1.695203 2.016692 1.506303 1.518370 2.037137 1.891103 2.124586 1.890020 1.526489 2.019469 2.164178 1.432336 2.150909 1.189710 2.180402 1.520170 2.803641 1.425292 2.105867 2.346539 2.714048 2.172093 1.893348 2.308046 1.571785 2.262153 2.616812 1.910388 2.773515 2.663770 2.691830 1.899102 2.207440 2.536210 2.923633 2.781088 2.338796 2.671129 2.531167 2.220975 2.644681 2.519313 2.104405 2.780623 2.557525 2.832717 2.602010 2.823624 2.773989 2.742555 2.932198 2.788148 2.842483 2.638720 2.505109 2.650948 2.869916 2.890983 2.715810 2.825167 2.938050 2.965984 2.771027 3.143127 2.994465 2.965390 2.964025 3.133821 2.757441 2.832694 2.901012 2.930674 3.900807 5.177945 5.278438 3.606138 57.412605 57.406722 57.411636 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0.02956 -0.09726 0.10010 0.01539 -0.08578 -0.15767 -0.34145 0.04438 0.17146 0.03119 0.29390 -0.00181 -0.24903 -0.00381 0.46021 -0.05623 1.06075 0.11552 -0.03569 -0.97355 -0.20094 0.31696 0.27972 0.20425 -0.73944 0.07854 -0.43053 -0.18247 0.19949 -0.24327 -0.02857 -1.19215 0.88151 0.02702 -0.91982 1.33411 1.11887 0.58360 0.53975 0.08132 -0.04459 -0.49784 -0.46811 0.43453 0.86094 0.65348 0.12402 0.05377 -0.47592 -0.08891 -0.09711 0.16150 -0.02807 0.00514 -0.00730 -0.12881 0.03222 0.00256 -0.03985 -0.03271 -0.00516 0.01010 -0.02189 -0.03463 0.03588 -0.03645 0.02763 -0.00405 0.00196 0.00146 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21565 0.78718 1.39898 0.90931 1.33788 0.51539 0.17082 0.53993 0.03245 0.00808 0.02202 1.13249 0.85923 0.96337 0.89141 1.31874 1.04364 1.01486 0.45204 0.23397 0.40153 1.13256 0.85909 0.97803 0.87492 1.33293 1.07381 0.95091 0.40961 0.21519 0.35023 1.15912 0.83114 0.81998 0.74217 0.99565 0.97558 1.14118 0.14452 0.12823 0.45089 1.17424 0.81379 0.73664 0.52137 0.89228 0.89520 0.84086 -0.05301 -0.16975 0.26041 1.17434 0.81372 0.74645 0.51192 0.90937 0.90205 0.78846 -0.07924 -0.39579 0.20363 1.17433 0.81370 0.75277 0.48251 0.91265 0.92631 0.77589 -0.07573 -0.27486 0.22462 1.17434 0.81371 0.75157 0.49025 0.92114 0.91447 0.77617 -0.04876 -0.28698 0.22671 1.17452 0.81363 0.77974 0.38501 0.94101 0.84953 0.70764 0.18469 0.08477 0.18870 1.17441 0.81387 0.76553 0.35697 0.93829 0.86095 0.76625 -0.10097 -0.03220 0.17968 1.17454 0.81361 0.78234 0.40283 0.92401 0.86881 0.69773 0.30747 0.07472 0.18978 1.17447 0.81386 0.73406 0.77552 0.93576 0.77739 0.81741 0.18132 -0.04818 0.27222 1.17432 0.81404 0.75105 0.54148 0.93332 0.91676 0.78300 0.14842 0.04615 0.26493 1.17438 0.81397 0.75550 0.55858 0.91674 0.96304 0.73090 0.03965 0.20728 0.21745 1.17439 0.81396 0.75575 0.56509 0.91253 0.96923 0.72730 0.05466 0.19480 0.21302 1.17442 0.81397 0.75885 0.52919 0.92357 0.94113 0.74185 0.03441 0.04236 0.21331 1.17443 0.81411 0.75711 0.53962 0.93600 0.92639 0.73690 0.07683 0.02691 0.23952 1.17443 0.81411 0.75706 0.53921 0.94636 0.91539 0.73846 0.14283 -0.03936 0.23959 1.17423 0.81443 0.73213 0.70395 0.80947 0.93239 0.95223 0.10689 0.21656 0.20649 0.51494 0.23147 0.51006 0.19809 0.50951 0.19710 0.51200 0.23262 0.45815 0.16366 0.51518 0.24649 0.51507 0.24566 0.50972 0.25648 0.50994 0.25680 0.51136 0.24819 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 Br O O N 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 0.062321 -0.311277 -0.177276 -0.388462 0.087978 0.425104 0.287804 0.267382 -0.109235 0.277233 -0.235841 -0.433807 -0.373475 -0.377483 -0.380723 -0.173063 -0.227825 -0.228081 -0.648773 0.253591 0.291851 0.293388 0.255373 0.378184 0.238333 0.239271 0.233798 0.233256 0.240451 0.00000 8.60751196e-01 1.44014064e+00 6.63444581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1878 3.6605 0.1686 4.2678 -85.0098 -125.1738 -122.3286 3.6807 0.8521 0.1071 25.8276 -14.3364 -11.4912 3.6807 0.8521 0.1071 -52.8845 138.1396 -9.7786 4.9219 69.0876 -0.8611 -15.6909 32.1682 -1.4511 1.3713 -3678.5448 -3160.6496 -146.9599 186.0173 -20.7402 157.7227 -26.5890 -42.2150 -31.5578 -1115.3100 -824.7721 -576.3448 -3.2677 -9.1748 55.7781 0 -795.1869653 6.231E-9 1.198E-4 19.2022094,-10.6587881,-8.5434212,2.7365232,0.6335052,0.0796533 C01 [X(C15H10Br1N1O2)] 0.8607512 1.4401406 0.0663445 @ 0.000187472 -0.000068496 0.000048928 -0.000001197 -0.000175785 0.000026097 -0.000321277 -0.000068921 -0.000062357 0.000079276 0.000051755 -0.000060389 0.000108624 -0.000194040 -0.000020812 -0.000086298 0.000278779 -0.000089943 0.000013650 -0.000045798 -0.000092304 -0.000112409 0.000054844 -0.000088451 -0.000132051 0.000430017 0.000064146 0.000035124 0.000249769 -0.000138287 -0.000144611 -0.000107102 0.000251601 0.000305168 -0.000178524 -0.000058727 0.000000063 -0.000224812 0.000152367 0.000200793 0.000005605 0.000014743 0.000216806 -0.000048907 0.000004033 -0.000022553 0.000031626 0.000013403 -0.000154812 -0.000024433 -0.000001553 -0.000130019 0.000109969 0.000009936 -0.000202535 -0.000071628 0.000036695 0.000019783 0.000008326 -0.000039881 0.000046391 0.000043978 -0.000005658 0.000021581 -0.000050900 0.000002442 0.000025880 -0.000058283 -0.000051092 -0.000058366 0.000033366 0.000089753 -0.000027457 0.000049913 0.000000028 -0.000048672 -0.000014949 0.000004692 0.000058169 -0.000055939 -0.000025810 0.000116389 -0.000061498 0.000114579 0.000007088 0.000102068 -0.000098178 306.06999999999977 AuxInfo=1/0/N:19,18,17,15,14,16,13,8,7,12,10,6,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s4s5;s3s6s8;s1s6;s10;s7;s8;s12s13;s14;s15s17;s4;s13;s14;s15;s16;s4;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000031418 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.06999999999977 0 1 AuxInfo=1/0/N:19,18,17,15,14,16,13,8,7,12,10,6,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s4s5;s3s6s8;s1s6;s10;s7;s8;s12s13;s14;s15s17;s4;s13;s14;s15;s16;s4;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3076.inp" -scrdir="/scratch/" chk=000031418-Freq.chk nprocshared=8 mem=31GB #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 000031418 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 79 16 16 14 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 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000525 0.000124 0.045217 0.010140 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.253844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.2289617619 211 491 211 65 65 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 29 29 29 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 0 306.06999999999977 AuxInfo=1/0/N:19,18,17,15,14,16,13,8,7,12,10,6,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s4s5;s3s6s8;s1s6;s10;s7;s8;s12s13;s14;s15s17;s4;s13;s14;s15;s16;s4;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.718938 0.000000 2.918905 5.516266 0.000000 6.175969 2.563322 6.164509 0.000000 4.330958 2.422389 3.725315 2.460094 0.000000 3.008820 3.732308 2.435768 3.776444 1.451082 0.000000 5.745412 2.392014 3.679066 4.356586 2.551276 2.945947 0.000000 4.857480 3.682061 2.389826 5.203524 2.928760 2.574546 1.419448 0.000000 5.549996 1.297852 4.219469 2.873711 1.470148 2.541189 1.483283 2.520684 0.000000 4.806627 2.865638 4.951068 1.371342 1.454293 2.518924 3.873438 4.382608 2.518315 0.000000 3.364011 4.246831 1.270377 5.015941 2.555878 1.506606 2.539995 1.493912 2.949570 3.892768 0.000000 1.957705 4.885408 2.939000 4.229456 2.463584 1.415797 4.361397 3.887424 3.818430 2.858160 2.555925 0.000000 4.179492 4.297074 5.174810 2.434314 2.482490 2.869815 5.033747 5.242959 3.821599 1.433528 4.376375 2.450604 0.000000 7.126747 2.804029 4.845740 5.223888 3.842646 4.363947 1.418100 2.456132 2.507481 5.025690 3.834715 5.779211 6.297481 0.000000 5.659869 4.845772 2.807803 6.590769 4.346705 3.868007 2.453905 1.417962 3.816639 5.800554 2.508542 5.061144 6.630097 2.829486 0.000000 2.842919 5.102886 4.358857 3.703206 2.839199 2.468892 5.217907 5.042398 4.309104 2.454774 3.860934 1.421672 1.391692 6.598037 6.321285 0.000000 7.687185 4.211223 5.058720 6.598011 4.999260 5.223431 2.448033 2.831156 3.800594 6.291037 4.324863 6.616366 7.481675 1.407472 2.448963 7.609970 0.000000 7.048799 5.056905 4.215094 7.186016 5.202493 5.023774 2.829529 2.449242 4.312778 6.617309 3.806008 6.314573 7.624708 2.449143 1.407622 7.491410 1.419577 0.000000 7.055756 3.876329 7.457022 1.461886 3.834552 5.026485 5.814059 6.652541 4.330814 2.507593 6.368461 5.192157 2.924968 6.625545 8.046653 4.316636 8.015265 8.643430 0.000000 4.984922 4.970690 6.244339 2.684356 3.478659 3.962504 6.011742 6.310985 4.707999 2.194428 5.469103 3.434744 1.092902 7.213115 7.706975 2.150081 8.451190 8.667366 2.579065 0.000000 7.872939 2.440946 5.799866 5.001411 4.149253 4.966424 2.161404 3.434674 2.686285 5.097161 4.699286 6.353716 6.471605 1.093793 3.922934 6.985696 2.190365 3.452409 6.303056 7.280482 0.000000 5.360835 5.801269 2.447544 7.324914 4.953976 4.175447 3.433041 2.160977 4.679743 6.392396 2.678472 5.155371 7.036735 3.923297 1.094142 6.517012 3.452347 2.190332 8.758193 8.129019 5.016485 0.000000 2.861516 6.176331 5.016491 4.587034 3.933046 3.449229 6.282783 6.012054 5.403008 3.445620 4.728553 2.174189 2.155736 7.673547 7.229536 1.093920 8.650098 8.456250 4.955961 2.471437 8.078545 7.317308 0.000000 6.705116 1.685226 6.235166 1.042292 2.556731 4.000163 3.821901 4.887528 2.386925 2.028739 5.005654 4.751034 3.335993 4.469674 6.203546 4.482590 5.872158 6.615837 2.197742 3.710842 4.105388 7.047802 5.448773 0.000000 8.782001 4.865883 6.129648 7.364555 5.971702 6.291610 3.441061 3.926365 4.678989 7.196182 5.420029 7.692518 8.445311 2.173193 3.439608 8.648565 1.095213 2.182979 8.736305 9.379730 2.531055 4.359734 9.700838 6.551055 0.000000 7.776303 6.127525 4.870774 8.281163 6.271202 5.996732 3.924681 3.441828 5.407919 7.696453 4.680650 7.229437 8.668514 3.439824 2.173254 8.463142 2.183230 1.095155 9.738523 9.722343 4.359990 2.530596 9.393225 7.703883 2.512380 0.000000 7.064816 4.539856 7.709952 2.141397 4.245260 5.300781 6.347604 7.092033 4.887163 2.881187 6.689919 5.294517 2.967753 7.221152 8.491491 4.294185 8.590263 9.154818 1.108097 2.428328 6.948274 9.147547 4.798096 2.929735 9.339663 10.244746 0.000000 7.034682 4.547641 7.691804 2.139765 4.231691 5.280745 6.341203 7.079823 4.883573 2.864232 6.673215 5.266876 2.937708 7.219230 8.479007 4.261912 8.586275 9.146016 1.107700 2.394466 6.951501 9.132212 4.762301 2.940820 9.338151 10.235365 1.794772 0.000000 8.078157 3.986594 8.255159 2.090959 4.546857 5.858310 6.185206 7.191190 4.732345 3.380257 7.101866 6.177722 3.997401 6.790097 8.540601 5.385787 8.197451 8.981399 1.101267 3.675400 6.296270 9.339820 6.054298 2.366438 8.805697 10.068312 1.786891 1.785602 0.000000 C15H10BrNO2 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 0 306.06999999999977 AuxInfo=1/0/N:19,18,17,15,14,16,13,8,7,12,10,6,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s4s5;s3s6s8;s1s6;s10;s7;s8;s12s13;s14;s15s17;s4;s13;s14;s15;s16;s4;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3583707 0.2578845 0.1501130 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= 8911 NPrTT= 45865 LenC2= 8116 LenP2D= 27018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 1.30D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -794.926724187608 -794.985444383626 -0.058720196018 -794.994928215594 -0.009483831968 -794.782826368839 0.212101846756 -795.172128244642 -0.389301875804 -795.183048816000 -0.010920571358 -795.186437601411 -0.003388785411 -795.186887221571 -0.000449620160 -795.186937274842 -0.000050053271 -795.186951973117 -0.000014698275 -795.186954131928 -0.000002158811 -795.186954630201 -0.000000498273 -795.186954680238 -0.000000050038 -795.186954685129 -0.000000004891 -795.186954685725 -0.000000000596 -795.186954685828 -0.000000000103 -795.186954685833 -0.000000000005 -795.186954686 17 7.824767420026e+02 -4.423907784901e+03 1.558015126451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049588. IVT= 155469 IEndB= 155469 NGot= 4160749568 MDV= 3910463939 LenX= 3910463939 LenY= 3910418977 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749063 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903026. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 1.53D+03 3.07D+01. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 3.76D+02 4.26D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.79D+00 2.05D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 1.53D-03 3.91D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 3.39D-07 4.75D-05. 19 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 4.18D-11 6.98D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 6.92D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.829 -21.252 274.049 -0.021 0.076 74.320 681.836 -13.812 646.941 0.330 0.022 113.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1578.900S Mon May 1 09:53:22 2017 -18.76224 -18.75780 -14.03053 -9.99784 -9.99659 -9.97940 -9.97283 -9.94958 -9.94573 -9.94038 -9.93859 -9.93347 -9.93241 -9.93216 -9.92635 -9.92565 -9.92121 -9.92087 -0.95457 -0.95231 -0.87797 -0.81029 -0.79890 -0.75377 -0.73465 -0.70071 -0.69925 -0.69127 -0.64269 -0.62261 -0.59886 -0.58506 -0.54744 -0.52879 -0.50450 -0.49703 -0.47397 -0.44965 -0.44130 -0.43441 -0.42019 -0.41824 -0.41733 -0.39694 -0.39341 -0.39205 -0.37885 -0.37048 -0.36421 -0.35711 -0.35477 -0.35085 -0.34247 -0.32693 -0.32047 -0.31358 -0.30208 -0.25600 -0.25575 -0.25164 -0.24437 -0.24186 -0.22182 -0.20003 -0.19419 -0.13711 -0.08894 -0.06200 -0.04759 -0.04432 0.00116 0.00752 0.04675 0.05643 0.05915 0.07238 0.07945 0.08332 0.09747 0.10909 0.11946 0.12247 0.13360 0.13909 0.14398 0.14917 0.16305 0.16400 0.17380 0.18176 0.19119 0.19646 0.19987 0.20897 0.21985 0.22209 0.23233 0.23405 0.25021 0.25993 0.26463 0.27701 0.27799 0.28973 0.29442 0.29641 0.29679 0.30567 0.31378 0.31664 0.33142 0.33982 0.34437 0.34469 0.34767 0.35059 0.35960 0.36450 0.36997 0.37287 0.37510 0.37608 0.38550 0.39734 0.40218 0.40259 0.41342 0.42227 0.42862 0.45253 0.46299 0.47425 0.47799 0.47917 0.48229 0.48341 0.49668 0.50041 0.51091 0.53191 0.54917 0.55312 0.55770 0.57580 0.58043 0.60816 0.62513 0.62818 0.63524 0.63601 0.65370 0.67999 0.69738 0.74460 0.75961 0.77057 0.80093 0.82311 0.82360 0.83456 0.86456 0.87236 0.91079 0.92707 0.93550 0.95152 0.95842 0.98135 0.99505 1.01877 1.02852 1.03453 1.03969 1.04490 1.05743 1.09040 1.11529 1.13653 1.14350 1.16032 1.18948 1.20391 1.22435 1.23431 1.26612 1.29347 1.33450 1.39908 1.47665 1.48973 1.67233 1.74572 8.38670 22.22520 22.43065 22.49820 22.52635 22.56204 22.56349 22.57753 22.62402 22.63786 22.68738 22.70388 22.71395 22.72741 22.77807 22.78294 31.52156 41.54035 41.57373 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 Br O O N 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 0.062285 -0.311337 -0.177352 -0.388493 0.088031 0.424764 0.287837 0.267544 -0.108992 0.277145 -0.235499 -0.433784 -0.373510 -0.377573 -0.380846 -0.173029 -0.227902 -0.228107 -0.648713 0.253548 0.291862 0.293430 0.255378 0.378215 0.238357 0.239267 0.233785 0.233253 0.240439 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 Br O O N C C C C C C C C C C C C C C C 0.062285 -0.311337 -0.177352 -0.010278 0.088031 0.424764 0.287837 0.267544 -0.108992 0.277145 -0.235499 -0.433784 -0.119962 -0.085711 -0.087416 0.082349 0.010455 0.011159 0.058764 0.00000 1.52126646e-01 1.67206361e+00 -1.57451688e-02 3.05829047e+02 -2.12523824e+01 2.74048735e+02 -2.14458992e-02 7.61341107e-02 7.43196744e+01 -7.7129 -2.7094 -0.0005 -0.0003 0.0002 7.9445 23.9514 53.3204 74.2113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8625 53.3050 74.2050 116.9814 138.7329 161.0482 170.9611 178.3874 183.7772 231.5268 249.7498 304.8126 322.1212 323.5069 364.1779 379.5542 420.1369 422.2190 425.7477 471.0803 496.9085 498.5997 558.4923 611.7604 625.2983 661.3208 669.9380 698.7713 730.7791 732.3471 784.5439 807.4847 821.6158 848.6801 864.6916 874.2487 906.0467 934.6873 966.0768 979.8493 997.2464 1014.4421 1034.2201 1087.2518 1095.0078 1112.3681 1114.2294 1154.8651 1166.3638 1170.7029 1190.3418 1241.8950 1274.9637 1294.0644 1321.8116 1366.5110 1383.2717 1392.0854 1404.5852 1439.5594 1445.8935 1471.3275 1474.7622 1485.6938 1499.8810 1518.8373 1549.7715 1575.4486 1598.0016 1610.5542 1614.6132 2957.8127 3028.1750 3105.1909 3137.2564 3153.7355 3157.0716 3166.5321 3169.3800 3174.6175 3179.6776 10.6042 5.8212 3.7179 4.4970 11.4017 1.9396 4.7261 3.5903 1.8407 11.2533 5.1838 5.9915 5.0856 5.0875 8.9378 6.9202 3.5741 12.5078 5.0700 11.2135 6.8800 4.3506 4.0287 5.0002 7.4171 4.4261 5.4694 7.5995 2.3110 4.7274 7.2856 1.8013 1.6593 6.8872 2.7680 1.1234 6.4348 1.9522 1.3379 6.2385 1.3909 1.3614 2.0163 2.6680 2.2902 1.2889 3.4034 1.9781 1.9886 1.1751 1.3976 1.7436 2.7145 2.3095 2.8778 5.5703 3.8870 4.2228 9.1453 1.3156 2.5084 2.7862 1.0420 1.2375 3.7869 3.8098 7.7663 3.0549 3.9310 6.3809 7.3453 1.0379 1.1007 1.0965 1.0864 1.0906 1.0878 1.0946 1.0829 1.0996 1.0966 0.0036 0.0097 0.0121 0.0363 0.1293 0.0296 0.0814 0.0673 0.0366 0.3554 0.1905 0.3280 0.3109 0.3137 0.6984 0.5874 0.3717 1.3137 0.5415 1.4662 1.0009 0.6372 0.7404 1.1026 1.7087 1.1405 1.4463 2.1863 0.7272 1.4938 2.6421 0.6920 0.6599 2.9227 1.2194 0.5059 3.1123 1.0049 0.7357 3.5290 0.8150 0.8254 1.2707 1.8582 1.6179 0.9396 2.4895 1.5544 1.5939 0.9489 1.1667 1.5844 2.5998 2.2787 2.9624 6.1285 4.3820 4.8215 10.6303 1.6064 3.0897 3.5537 1.3353 1.6093 5.0194 5.1782 10.9900 4.4675 5.9143 9.7517 11.2822 5.3497 5.9470 6.2293 6.2999 6.3910 6.3883 6.4663 6.4092 6.5291 6.5325 3.6625 3.4922 0.5151 0.0535 0.4343 0.2500 0.7879 0.4836 0.0396 1.0363 0.0609 4.0143 2.7598 1.1542 4.2649 4.1846 0.8397 16.4712 0.2879 0.4671 2.0539 3.4444 27.4295 4.3819 19.5268 0.4348 14.5836 2.3905 27.7001 3.0023 31.4918 59.8885 44.2629 3.7258 0.6644 87.2069 6.4179 0.0652 0.0063 49.7865 4.6556 0.0048 5.0263 1.3604 7.0612 2.6139 45.6705 4.5642 0.3248 9.8662 24.8622 9.9154 329.6227 22.3840 325.1820 18.1107 51.7189 5.3315 19.7979 51.4327 6.2062 8.0627 15.0142 1.4600 97.4306 137.1543 162.6937 34.6065 111.9417 24.8597 86.9194 117.1299 38.9036 19.0087 4.3350 10.8453 2.6684 2.7009 61.7939 28.5525 10.5230 35 8 8 7 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 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 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