Gaussian 09 GINC-KIMIK2075 CBGUSER 000180442 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 375.9496063999999 0 1 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2531.inp" -scrdir="/scratch/" chk=000180442.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180442 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 79 79 32 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 1 1 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 14 15 16 16 16 15 15 11 12 12 12 13 25 13 14 10 14 20 11 13 17 18 19 15 16 21 22 23 24 1.9526 1.9501 1.831 1.8325 1.3445 1.3522 1.3831 0.9988 1.1995 1.216 1.4696 1.411 1.0193 1.527 1.537 1.1399 1.1092 1.1087 1.5273 1.4974 1.1198 1.1043 1.0992 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 10 10 14 9 9 9 11 11 13 3 3 3 10 10 18 3 3 3 4 4 5 6 6 7 8 8 9 1 1 1 2 2 12 14 14 14 22 22 23 3 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 25 14 20 20 11 13 17 13 17 17 10 18 19 18 19 19 4 5 15 5 15 15 7 10 10 9 16 16 2 12 21 12 21 21 22 23 24 23 24 24 102.7952 113.6127 120.2854 116.6362 122.665 112.5689 108.5796 108.8411 109.5938 109.5308 107.5964 106.5793 111.7673 109.6641 110.752 111.6753 106.4704 110.848 107.1116 111.4103 102.2899 112.8547 111.8434 120.9514 108.7961 130.2381 119.9113 125.4702 114.6148 107.4126 112.1772 106.3078 112.7702 106.9144 110.8929 109.8713 112.5964 112.5387 106.8455 106.8723 107.7984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 25 25 14 14 14 20 20 20 10 10 20 20 9 9 9 13 13 13 17 17 17 9 9 11 11 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 3 3 3 3 3 3 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 12 12 12 13 13 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 18 19 4 5 15 7 10 11 13 17 11 13 17 8 16 8 16 3 18 19 3 18 19 3 18 19 6 7 6 7 6 7 1 2 21 1 2 21 1 2 21 22 23 24 22 23 24 -155.0001 -33.8715 83.9608 -43.7262 67.1017 -170.2913 5.1469 -173.6093 115.7251 -122.7522 -5.9 -57.0908 64.4319 -178.7159 2.1969 -178.461 174.5663 -6.0916 71.7079 -50.0665 -168.5468 -49.2361 -171.0105 70.5092 -167.0598 71.1659 -47.3144 -64.6892 116.7082 58.6392 -119.9634 177.6632 -0.9394 -161.3913 77.1709 -42.6947 73.1508 -48.287 -168.1526 -41.5457 -162.9835 77.1509 1.3655 120.3244 -117.5902 -177.9344 -58.9755 63.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 6786 NPrTT= 33228 LenC2= 6179 LenP2D= 19725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 188 RedAO= T EigKep= 3.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00129 0.00205 0.00249 0.00434 0.00641 0.00969 0.01171 0.01810 0.01923 0.03639 0.03893 0.04603 0.05006 0.05476 0.05738 0.06248 0.06323 0.06959 0.07128 0.07254 0.07668 0.08708 0.11234 0.13567 0.14741 0.15466 0.15845 0.16005 0.16063 0.16131 0.16460 0.16836 0.17391 0.18714 0.19036 0.19738 0.21187 0.21414 0.22329 0.23260 0.24231 0.24756 0.24949 0.25879 0.26211 0.26636 0.27383 0.27787 0.29635 0.30807 0.31710 0.32270 0.32753 0.32835 0.33260 0.33766 0.33792 0.33920 0.35564 0.37176 0.40596 0.44399 0.44673 0.46602 0.48158 0.49166 0.91979 1.03338 RFO step: Lambda=-1.18320705D-08. 1 2 3 0.00237523 0.00000421 0.00000000 0.00000190 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.79000 3.77856 3.58966 3.55220 2.68466 2.73950 2.63880 1.88100 2.35826 2.40177 2.75602 2.62328 1.92859 2.93030 2.88515 2.10135 2.07874 2.08295 2.91778 2.87243 2.07747 2.08199 2.08478 2.08815 1.78587 1.91492 2.08746 2.07381 2.12152 1.97778 1.97903 1.87180 1.92107 1.82699 1.87722 1.99373 1.89534 1.79917 1.91782 1.93032 1.92404 1.95707 1.91493 1.93821 1.83282 1.94305 1.87280 2.14527 1.96793 2.16992 2.10839 2.15130 2.02332 1.93255 1.94657 1.85036 1.94857 1.86273 1.91858 1.90470 1.97517 1.90043 1.91115 1.87927 1.89071 -1.47235 0.67476 2.71560 -0.45880 1.57074 -2.64498 -0.00129 -3.13067 1.36808 -2.70881 -0.63918 -1.74379 0.46250 2.53213 0.02864 -3.09332 3.13968 0.01772 1.20451 -0.93037 -3.05850 -1.03213 3.11618 0.98804 -3.04486 1.10345 -1.02469 0.03145 -3.09773 2.26741 -0.86178 -2.03505 1.11895 -2.94474 1.16615 -0.89758 1.14443 -1.02787 -3.09160 -0.85200 -3.02431 1.19515 0.71845 2.85114 -1.32844 -2.44330 -0.31061 1.79299 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 -0.00024 0.00013 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00019 0.00004 -0.00020 0.00005 -0.00004 -0.00004 -0.00003 0.00005 0.00011 -0.00005 -0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00122 0.00145 0.00131 -0.00096 -0.00100 -0.00098 0.00006 0.00004 -0.00009 0.00000 -0.00004 0.00032 0.00041 0.00037 0.00006 0.00000 -0.00036 -0.00042 0.00075 0.00053 0.00059 0.00065 0.00043 0.00048 0.00069 0.00047 0.00053 -0.00026 -0.00029 -0.00015 -0.00018 -0.00020 -0.00023 -0.00036 -0.00041 -0.00041 -0.00039 -0.00044 -0.00043 -0.00028 -0.00033 -0.00033 0.00046 0.00045 0.00049 0.00052 0.00051 0.00055 0.00001 -0.00004 -0.00008 0.00004 0.00001 -0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00005 -0.00002 0.00003 0.00000 -0.00005 -0.00001 0.00017 0.00001 -0.00010 0.00000 -0.00008 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00111 0.00124 0.00119 -0.00028 -0.00023 -0.00020 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00013 -0.00011 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00052 0.00039 0.00044 0.00052 0.00038 0.00044 0.00055 0.00042 0.00047 0.00005 0.00007 0.00009 0.00012 0.00003 0.00005 0.00008 0.00011 0.00010 0.00013 0.00016 0.00015 0.00008 0.00011 0.00010 0.00062 0.00061 0.00065 0.00062 0.00061 0.00065 -0.00001 -0.00005 0.00001 -0.00019 0.00014 0.00001 -0.00006 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00009 0.00002 -0.00003 0.00001 -0.00008 -0.00004 0.00036 0.00004 -0.00031 0.00005 -0.00012 -0.00005 -0.00002 0.00005 0.00007 -0.00001 -0.00007 -0.00002 0.00005 0.00003 -0.00008 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00006 0.00003 0.00234 0.00268 0.00250 -0.00124 -0.00123 -0.00118 0.00008 0.00008 -0.00010 0.00001 -0.00004 0.00019 0.00031 0.00026 0.00006 0.00000 -0.00024 -0.00030 0.00128 0.00092 0.00103 0.00116 0.00081 0.00092 0.00124 0.00089 0.00100 -0.00021 -0.00022 -0.00006 -0.00006 -0.00017 -0.00017 -0.00028 -0.00030 -0.00031 -0.00026 -0.00028 -0.00029 -0.00020 -0.00022 -0.00023 0.00108 0.00106 0.00114 0.00114 0.00112 0.00120 3.78999 3.77851 3.58966 3.55201 2.68480 2.73951 2.63874 1.88099 2.35826 2.40176 2.75599 2.62327 1.92860 2.93030 2.88516 2.10136 2.07874 2.08297 2.91781 2.87244 2.07747 2.08200 2.08478 2.08814 1.78593 1.91493 2.08743 2.07385 2.12150 1.97787 1.97906 1.87177 1.92108 1.82691 1.87718 1.99409 1.89539 1.79886 1.91786 1.93020 1.92400 1.95706 1.91498 1.93828 1.83281 1.94299 1.87278 2.14532 1.96795 2.16985 2.10839 2.15128 2.02334 1.93258 1.94653 1.85035 1.94859 1.86273 1.91858 1.90470 1.97521 1.90045 1.91112 1.87921 1.89074 -1.47001 0.67744 2.71810 -0.46003 1.56951 -2.64616 -0.00121 -3.13060 1.36798 -2.70880 -0.63921 -1.74360 0.46281 2.53239 0.02870 -3.09332 3.13944 0.01742 1.20579 -0.92944 -3.05747 -1.03097 3.11698 0.98895 -3.04362 1.10434 -1.02369 0.03124 -3.09795 2.26735 -0.86184 -2.03522 1.11878 -2.94502 1.16585 -0.89790 1.14417 -1.02815 -3.09189 -0.85221 -3.02452 1.19492 0.71953 2.85221 -1.32730 -2.44216 -0.30949 1.79419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009337 0.002376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.567321e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 14 15 16 16 16 15 15 11 12 12 12 13 25 13 14 10 14 20 11 13 17 18 19 15 16 21 22 23 24 2.0056 1.9995 1.8996 1.8797 1.4207 1.4497 1.3964 0.9954 1.2479 1.271 1.4584 1.3882 1.0206 1.5506 1.5268 1.112 1.1 1.1022 1.544 1.52 1.0994 1.1017 1.1032 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 10 10 14 9 9 9 11 11 13 3 3 3 10 10 18 3 3 3 4 4 5 6 6 7 8 8 9 1 1 1 2 2 12 14 14 14 22 22 23 3 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 25 14 20 20 11 13 17 13 17 17 10 18 19 18 19 19 4 5 15 5 15 15 7 10 10 9 16 16 2 12 21 12 21 21 22 23 24 23 24 24 102.323 109.7166 119.6025 118.8207 121.5542 113.3182 113.3903 107.2461 110.0691 104.6788 107.5567 114.2325 108.5952 103.085 109.8828 110.599 110.2396 112.1321 109.7177 111.0514 105.0126 111.3288 107.3037 122.9147 112.754 124.3273 120.8016 123.2607 115.9275 110.7271 111.5301 106.0177 111.6448 106.7264 109.9268 109.1315 113.1687 108.8867 109.5009 107.674 108.3298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 25 25 14 14 14 20 20 20 10 10 20 20 9 9 9 13 13 13 17 17 17 9 9 11 11 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 3 3 3 3 3 3 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 11 11 11 12 12 12 13 13 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 10 18 19 4 5 15 7 10 11 13 17 11 13 17 8 16 8 16 3 18 19 3 18 19 3 18 19 6 7 6 7 6 7 1 2 21 1 2 21 1 2 21 22 23 24 22 23 -84.3595 38.6608 155.5926 -26.2871 89.9967 -151.546 -0.0737 -179.3744 78.3854 -155.2034 -36.6222 -99.9118 26.4994 145.0806 1.6412 -177.2341 179.8904 1.0151 69.0135 -53.306 -175.2393 -59.1368 178.5437 56.6104 -174.4575 63.223 -58.7103 1.8022 -177.487 129.9129 -49.3763 -116.5996 64.1112 -168.721 66.8154 -51.4278 65.571 -58.8926 -177.1357 -48.8163 -173.2799 68.4769 41.1644 163.3586 -76.114 -139.9909 -17.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.9496063999999 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.145511 0.000000 4.542161 3.672846 0.000000 3.357181 3.109227 2.630444 0.000000 3.017736 4.108724 2.577706 2.099997 0.000000 6.625289 5.309751 2.289720 4.843188 4.694932 0.000000 8.512252 6.940075 3.984454 6.085397 6.308017 2.249093 0.000000 8.868816 8.782604 5.185051 6.537828 5.886299 4.808378 4.377106 0.000000 7.073024 6.867574 3.202559 5.102896 4.279636 2.846439 3.413853 2.276099 0.000000 6.983476 6.250026 2.698117 4.482327 4.305012 2.376013 2.486613 2.767162 1.469559 0.000000 5.744581 5.063426 1.831002 2.983889 3.163903 2.836746 3.492625 3.837048 2.492741 1.526986 0.000000 2.897728 2.905329 1.832484 1.344473 1.352193 4.108207 5.748210 6.266802 4.493600 4.149470 2.862993 0.000000 7.443624 6.157564 2.904591 5.130633 5.154358 1.383121 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21771 0.76754 1.13342 1.13100 1.38105 0.33806 0.30405 0.52486 0.01775 0.01929 0.02095 1.21768 0.76717 1.26285 1.03847 1.34532 0.43506 0.23647 0.48460 0.02545 0.02347 0.01831 0.74113 1.22720 0.97925 1.00684 1.09023 0.84244 1.79046 1.80439 1.80011 0.21236 0.20973 0.21051 0.59638 0.77890 0.72298 0.38307 0.70937 0.61709 1.13094 0.86131 1.02495 0.90280 1.40287 1.41701 1.12707 0.46141 0.48849 0.29140 1.13096 0.86129 1.02552 0.90220 1.39492 1.13962 1.40836 0.46211 0.29865 0.49462 1.13233 0.85939 0.94935 0.87664 1.19733 1.13606 1.13498 0.40884 0.37252 0.36660 1.13247 0.85918 0.97924 0.82144 1.08371 1.14117 1.18155 0.31381 0.25263 0.38875 1.13244 0.85927 0.97157 0.83569 1.14872 1.18270 1.08340 0.36281 0.40910 0.24237 1.15918 0.83118 0.82379 0.71093 1.05173 1.04645 1.00919 0.23496 0.28496 0.21686 1.17430 0.81412 0.72484 0.62702 0.90706 0.81410 0.88900 0.11563 0.00040 0.17777 1.17427 0.81416 0.71822 0.78825 0.83366 0.96792 0.87305 0.05046 0.31088 0.12729 1.17459 0.81384 0.78169 0.46391 0.93218 0.76143 0.74588 0.04658 0.10217 0.05009 1.17460 0.81387 0.80822 0.21436 0.76370 0.92079 0.77423 0.10699 0.10119 0.10464 1.17454 0.81419 0.79967 0.20322 0.79866 0.81869 0.87882 0.09552 0.09794 0.05674 1.17453 0.81400 0.71359 0.96196 0.80874 0.76925 0.95978 0.14198 0.17927 0.32505 1.17414 0.81431 0.72503 0.71603 0.94117 0.91141 0.90709 0.23641 0.18789 0.18656 0.48610 0.18646 0.50058 0.18528 0.50560 0.19633 0.48942 0.18064 0.49521 0.13863 0.50310 0.23324 0.50640 0.24899 0.50635 0.24853 0.46081 0.14000 0.3783 -0.2878 3.8568 3.8860 -138.9185 -118.1449 -113.1394 -7.4749 -8.5475 0.1422 -15.5176 5.2561 10.2615 -7.4749 -8.5475 0.1422 -175.6712 19.2942 -58.3687 -61.8584 22.5019 33.5694 -77.7743 -4.1514 2.9355 -8.6251 -7114.8297 -1534.8527 -540.9226 48.3578 -430.2136 -34.8051 -120.1066 -248.1110 -75.6062 -1396.0375 -1248.9683 -334.6790 52.5001 -145.5226 31.3441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.9496063999999 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295305 0.000000 4.659510 3.564675 0.000000 3.318391 3.239503 2.750252 0.000000 3.057201 4.223519 2.733821 2.277458 0.000000 7.207047 7.357850 3.924257 5.294970 4.180185 0.000000 8.013857 7.148844 3.645750 5.659000 5.267863 2.324023 0.000000 6.711411 6.681460 4.734785 3.656402 4.590741 4.737686 5.114839 0.000000 5.856239 6.151849 3.403911 3.303623 3.036386 2.646639 3.674694 2.312854 0.000000 6.491514 6.055757 2.903585 3.698207 3.739584 2.435172 2.457070 2.765264 1.458421 0.000000 5.859734 4.768122 1.899564 2.958217 3.605903 3.597352 2.976714 3.267249 2.514334 1.550648 0.000000 2.946056 2.942725 1.879743 1.420663 1.449681 4.723668 5.162643 4.531512 3.413493 3.672681 2.943792 0.000000 7.214547 6.781405 3.264194 4.850208 4.314541 1.396392 1.247935 4.202569 2.495177 1.526756 2.521963 4.423224 0.000000 6.024614 6.466316 4.319991 3.307423 3.643516 3.958903 4.855644 1.270964 1.388178 2.460529 3.224723 3.930036 3.749023 0.000000 2.005581 1.999527 2.828873 2.449070 2.411868 6.023518 6.385866 5.973622 4.941417 5.166479 4.276322 1.544022 5.778205 5.404728 0.000000 5.794585 6.968618 5.267163 3.759836 3.752977 4.782720 6.123380 2.458643 2.466314 3.824970 4.550482 4.395900 4.929520 1.520027 5.687365 0.000000 7.377032 6.791701 3.832719 4.356336 4.730409 3.126611 2.795696 2.429539 2.079691 1.111984 2.124827 4.590131 2.142832 2.578167 6.088132 4.058414 0.000000 5.616941 4.501363 2.480128 2.415758 3.729522 4.461309 4.012529 2.737458 2.732838 2.185131 1.100023 2.915458 3.476859 2.953437 4.211406 4.229079 2.468478 0.000000 6.719533 5.168299 2.402363 3.896741 4.599343 4.040999 2.719347 4.009747 3.455639 2.195938 1.102249 3.823615 2.748767 4.164873 4.983921 5.568175 2.449124 1.806633 0.000000 5.574642 6.270291 3.506504 3.571610 2.596493 2.303228 3.888808 3.235367 1.020567 2.145598 3.137001 3.366502 2.656360 2.109825 4.793818 2.634303 2.946751 3.495246 4.083586 0.000000 2.539234 2.544005 2.934817 3.388630 2.730606 5.963461 6.331791 6.706964 5.366251 5.495192 4.673801 2.179359 5.824162 6.045619 1.099351 6.354562 6.500427 4.843165 5.282339 5.075852 0.000000 6.749449 7.918116 6.269856 4.690891 4.852215 5.519054 6.822126 2.682217 3.289872 4.544559 5.357537 5.450086 5.656264 2.149889 6.730202 1.101740 4.543698 4.965088 6.305923 3.554640 7.434997 0.000000 5.775951 7.276354 5.386990 4.206398 3.553976 4.412602 6.108412 3.354427 2.595178 4.049824 4.926984 4.519498 4.865956 2.201616 5.755073 1.103220 4.455745 4.817875 5.960324 2.333258 6.269996 1.800672 0.000000 5.002269 6.346352 5.223220 3.218201 3.496334 5.483837 6.708443 2.884212 3.066041 4.348227 4.731072 4.021402 5.547427 2.149162 5.131757 1.105001 4.676938 4.244079 5.788473 3.208272 5.909222 1.781595 1.790218 0.000000 7.873302 7.965530 4.492965 6.157154 4.909332 0.995381 2.412853 5.700384 3.641353 3.300556 4.340612 5.453007 1.969400 4.949781 6.639240 5.738819 3.921151 5.290351 4.618333 3.249458 6.436079 6.454028 5.296014 6.445730 0.000000 0.4198607 0.1651333 0.1436000 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= 184 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6786 NPrTT= 33228 LenC2= 6323 LenP2D= 20363. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 188 RedAO= T EigKep= 3.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1175.76448993112 -1175.05738291043 0.707107020697 -1175.84704776733 -0.789664856907 -1176.05756194243 -0.210514175095 -1176.07585296008 -0.018291017650 -1176.09501527223 -0.019162312149 -1176.09645416756 -0.001438895336 -1176.09658402145 -0.000129853891 -1176.09660713286 -0.000023111405 -1176.09660977300 -0.000002640143 -1176.09661007675 -0.000000303745 -1176.09661009403 -0.000000017284 -1176.09661009875 -0.000000004720 -1176.09661009993 -0.000000001178 -1176.09661010029 -0.000000000357 -1176.09661010032 -0.000000000030 -1176.09661010030 0.000000000021 -1176.09661010 17 1.155244676648e+03 -5.283517735387e+03 1.693152030588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326689. IVT= 126888 IEndB= 126888 NGot= 402653184 MDV= 244702036 LenX= 244702036 LenY= 244666251 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.48829031e-01 -1.13218594e-01 1.51737787e+00 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 35 35 16 9 9 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010802071 0.019974196 0.002856975 0.002417527 -0.020642578 -0.005977529 0.037217978 -0.011515823 0.029641251 0.028349538 -0.009583168 -0.070488227 -0.012627901 0.072627727 0.023361622 -0.009956513 -0.014646090 0.027310552 -0.043751957 -0.051131700 -0.027806459 -0.038039514 0.000493376 -0.059896450 -0.001660442 0.000848120 -0.005610249 -0.019977078 -0.002122529 -0.010565081 -0.000148412 0.008665857 -0.028002001 -0.007163014 -0.030754211 0.020481591 0.018854205 0.036723284 0.008745969 0.039339243 -0.010806218 0.046424672 -0.007012416 -0.003695188 0.022446542 -0.010664075 0.014700276 0.009040559 0.011031904 0.002510666 0.018882965 -0.000889984 -0.003014633 0.005759522 -0.001752264 -0.000588734 0.004029205 0.000186860 0.001620322 0.003636894 0.001360709 0.002662586 -0.012678614 0.001571355 -0.002203490 -0.001892325 0.001232742 -0.003838159 0.002669407 0.004894631 0.000664836 0.000367998 -0.003615194 0.003051274 -0.002738790 0.072627727 0.022167314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.15569631702 -1176.15571494724 -0.000018630222 -1176.15571485078 0.000000096463 -1176.15571513633 -0.000000285548 -1176.15571519825 -0.000000061926 -1176.15571521277 -0.000000014516 -1176.15571521321 -0.000000000440 -1176.15571521330 -0.000000000096 -1176.15571521334 -0.000000000038 -1176.15571521 9 1.154002237785e+03 -5.323355828568e+03 1.713935582073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326689. IVT= 126888 IEndB= 126888 NGot= 402653184 MDV= 244702036 LenX= 244702036 LenY= 244666251 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= 17766 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 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 -88.128808 -24.317100 -24.306948 -18.841131 -18.794080 -18.738857 -14.038303 -10.125917 -10.067625 -10.043194 -10.010323 -9.988063 -9.963071 -9.904564 -7.729984 -5.754027 -5.748137 -5.738598 -1.167841 -1.112827 -1.046984 -0.966994 -0.954916 -0.863820 -0.823461 -0.769960 -0.752879 -0.728756 -0.688412 -0.663282 -0.630049 -0.587571 -0.565712 -0.546382 -0.513867 -0.510921 -0.493172 -0.481461 -0.457430 -0.439235 -0.426681 -0.423758 -0.415915 -0.410572 -0.403691 -0.392366 -0.387574 -0.376467 -0.373831 -0.367293 -0.360426 -0.354467 -0.345832 -0.342567 -0.324048 -0.310038 -0.302574 -0.289159 -0.276132 -0.272937 -0.265825 -0.263979 -0.243163 -0.228795 -0.210297 -0.113304 -0.089977 -0.080749 -0.043853 -0.030876 -0.019093 0.008700 0.011814 0.023959 0.032526 0.035380 0.048647 0.056699 0.068098 0.073450 0.082099 0.091699 0.103239 0.104592 0.114387 0.130244 0.133789 0.144582 0.151902 0.157516 0.166884 0.169635 0.175049 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15.955040 18.392420 17.451526 17.460617 17.473220 3.446190 3.880839 2.510166 2.848570 2.410236 2.110943 1.050998 1.756507 0.602547 1.718261 1.584081 1.600391 1.716857 2.119357 2.003360 1.710719 2.404165 1.637302 1.781620 1.807952 1.328059 2.379465 1.389708 1.480606 1.813337 1.453596 1.398271 1.598592 1.809258 2.447669 2.432836 2.107493 3.140203 1.756810 2.203666 2.089261 1.830159 2.071142 2.309915 0.806530 0.754419 0.798627 0.897927 2.413423 1.879848 2.043584 2.352362 1.544638 1.611543 2.302233 2.477830 2.134971 2.410404 1.519915 1.640829 0.877503 1.171047 1.043642 1.140729 0.555111 0.985445 1.085038 0.976867 1.574065 1.664066 1.836385 1.770002 1.355692 1.941155 1.251671 1.287754 1.311915 1.443207 1.575812 1.241668 1.768408 1.735588 1.813813 1.751268 1.438369 1.447351 1.632886 1.767337 1.909759 1.478850 1.813863 1.693521 1.551232 1.761621 1.578844 2.224313 1.706084 1.674904 2.061380 1.661711 2.156312 1.166900 1.667698 1.319313 3.080316 1.865137 1.367138 1.574018 1.893934 2.898688 2.300008 2.344211 2.576674 2.317034 2.447586 2.667679 2.607376 2.235029 2.298044 2.412707 2.906314 2.491772 2.658377 2.697856 2.854815 2.934822 2.930573 2.866378 2.857746 3.055027 3.008776 3.056924 3.118271 3.102490 3.051286 3.211994 3.043288 3.089061 3.187832 3.002652 2.959861 2.768122 3.001910 2.848851 2.767525 2.894516 2.708425 3.121159 3.258999 3.741112 4.875127 5.183063 5.195933 6.267935 6.434518 13.689838 13.762375 13.586788 4.068695 4.117168 28.295111 57.388988 57.406951 57.405245 57.379508 57.402987 57.381301 57.386514 80.074362 105.853184 105.842294 105.845937 135.442192 135.436498 495.206569 1.154002237785D+03 PT8768.300S Thu Oct 5 22:38:03 2017 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 Br Br S F F O O O N C C C C C C C H H H H H H H H H 0.144311 0.145147 0.277559 -0.108265 -0.118258 -0.434033 -0.153953 -0.228059 -0.369239 -0.244228 -0.658164 0.127641 0.217406 0.262019 -0.848153 -0.800050 0.327439 0.314134 0.298065 0.329941 0.366161 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0.43304 0.43868 0.45068 0.45711 0.46961 0.47972 0.48753 0.49553 0.51162 0.53660 0.56872 0.59054 0.59652 0.61475 0.63582 0.64616 0.65488 0.67548 0.70622 0.72607 0.74415 0.76172 0.76636 0.80527 0.82953 0.83089 0.84424 0.85592 0.89024 0.89545 0.91738 0.93991 0.95080 0.98000 0.99635 1.01352 1.03043 1.05132 1.07114 1.07916 1.08914 1.12341 1.15348 1.16009 1.24469 1.25289 1.29755 1.45162 1.58749 1.66499 1.67804 1.75766 1.97677 5.11104 5.13345 5.19300 6.04337 6.80803 7.42881 22.30106 22.34924 22.40653 22.49669 22.53756 22.59212 22.61043 31.47877 41.42615 41.50845 41.54731 52.88800 52.97568 191.62131 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 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 -88.12881 -24.31710 -24.30695 -18.84113 -18.79408 -18.73886 -14.03830 -10.12592 -10.06762 -10.04319 -10.01032 -9.98806 -9.96307 -9.90456 -7.72998 -5.75403 -5.74814 -5.73860 -1.16784 -1.11283 -1.04698 -0.96699 -0.95492 -0.86382 -0.82346 -0.76996 -0.75288 -0.72876 -0.68841 -0.66328 -0.63005 -0.58757 -0.56571 -0.54638 -0.51387 -0.51092 -0.49317 -0.48146 -0.45743 -0.43924 -0.42668 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2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21906 0.76851 1.36219 1.06726 1.20429 0.52342 0.27761 0.39449 0.01921 0.01714 0.02030 1.21919 0.76891 1.21819 1.37898 1.03775 0.41286 0.51871 0.25058 0.01897 0.02471 0.01652 0.74109 1.22727 0.97859 1.00740 1.08909 0.84549 1.79913 1.79241 1.80272 0.21066 0.21209 0.20983 0.71006 0.61941 0.75939 0.62522 0.45596 0.66090 1.13103 0.86126 1.02889 0.92290 1.38402 1.21050 1.31047 0.47215 0.37395 0.43891 1.13105 0.86126 1.02781 0.92273 1.32202 1.40782 1.16913 0.45551 0.49221 0.37470 1.13236 0.85939 0.95445 0.88173 1.24704 1.14180 1.05942 0.49372 0.36682 0.28345 1.13255 0.85913 0.97906 0.85368 1.03443 1.12078 1.21703 0.37331 0.25126 0.39587 1.13252 0.85921 0.97129 0.86490 1.04621 1.28824 1.04425 0.39056 0.44894 0.23316 1.15915 0.83115 0.82496 0.70645 1.17230 0.96280 0.98549 0.46128 0.10311 0.16979 1.17431 0.81413 0.73553 0.55624 0.91559 0.81389 0.88897 0.08754 0.00211 0.12344 1.17438 0.81410 0.72366 0.79634 0.77597 0.98772 0.86412 0.08353 0.30476 0.15741 1.17488 0.81383 0.77809 0.53843 0.84735 0.78420 0.69366 0.01713 0.10775 0.09179 1.17467 0.81391 0.80880 0.24489 0.71847 0.91978 0.78472 0.16657 0.11829 0.07575 1.17460 0.81419 0.79747 0.22642 0.72395 0.86220 0.87930 0.15490 0.06928 0.02733 1.17463 0.81399 0.71936 0.94049 0.83177 0.86662 0.79643 0.11703 0.27444 0.21122 1.17418 0.81432 0.72602 0.71821 0.94300 0.90529 0.89385 0.23529 0.19337 0.16802 0.49760 0.19606 0.50124 0.16340 0.50386 0.19297 0.48499 0.16729 0.50176 0.13125 0.50418 0.24184 0.50941 0.27222 0.50216 0.23418 0.46859 0.13621 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 Br Br S F F O O O N C C C C C C C H H H H H H H H H 0.126529 0.134623 0.253297 -0.134073 -0.164250 -0.420182 -0.217100 -0.279294 -0.376478 -0.111742 -0.681993 0.152896 0.174147 0.270354 -0.745971 -0.771555 0.306345 0.335357 0.303168 0.347719 0.366998 0.253980 0.218365 0.263659 0.395201 0.00000 -5.68915616e-02 -7.69708444e-01 1.26370126e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1446 -1.9564 3.2120 3.7637 -118.4186 -122.9902 -116.5442 2.0449 -8.7542 -0.5585 0.8991 -3.6726 2.7735 2.0449 -8.7542 -0.5585 -152.7227 -60.2919 -69.2728 -55.6197 -48.0836 5.6206 -44.4736 -43.1773 25.6930 -1.2602 -4491.5496 -2059.7388 -973.8271 -460.1690 -283.1714 -480.4158 -304.0379 -241.2604 -233.5273 -1056.5713 -876.5936 -467.8091 -84.5133 -157.7759 -108.6315 0 -1176.1557152 8.677E-9 1.38E-5 0.6684402,-2.7304524,2.0620122,1.520345,-6.5085596,-0.4152172 C01 [X(C7H9Br2F2N1O3S1)] -0.0568916 -0.7697084 1.2637013 @ 0.000000946 0.000001929 0.000002361 -0.000004121 -0.000003068 0.000003213 -0.000000573 -0.000015098 -0.000014938 -0.000001711 0.000015080 -0.000018194 0.000007843 -0.000009462 -0.000032133 0.000003411 -0.000010479 -0.000011034 0.000005349 -0.000030111 -0.000018006 -0.000005524 0.000002657 0.000002800 0.000016026 0.000003828 -0.000023083 -0.000016181 0.000014625 0.000026734 0.000022565 -0.000004667 -0.000001720 -0.000012712 0.000005170 0.000060225 -0.000013854 0.000034151 0.000039336 0.000005263 -0.000019354 -0.000005691 0.000005798 -0.000003582 -0.000010273 0.000009915 0.000014766 0.000000182 -0.000002170 -0.000000983 -0.000006076 0.000004836 -0.000002329 0.000003073 -0.000005423 -0.000002826 0.000003888 -0.000010496 0.000002318 0.000003118 -0.000001581 0.000001233 0.000001679 -0.000002298 0.000000501 -0.000005084 -0.000001245 0.000001103 -0.000002528 -0.000003151 -0.000000312 -0.000000217 -0.000000911 0.000004910 0.000002369 375.9496063999999 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000180442 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H9Br2F2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.9496063999999 0 1 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5746.inp" -scrdir="/scratch/" chk=000180442-Freq.chk nprocshared=4 mem=3GB #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 000180442 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 79 79 32 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 1 1 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000358 0.000084 0.131511 0.034532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.086685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.2623537146 188 422 188 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 25 25 25 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 0 375.9496063999999 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295304 0.000000 4.659509 3.564675 0.000000 3.318391 3.239503 2.750251 0.000000 3.057201 4.223519 2.733821 2.277457 0.000000 7.207047 7.357850 3.924257 5.294969 4.180185 0.000000 8.013857 7.148844 3.645750 5.658999 5.267863 2.324023 0.000000 6.711410 6.681460 4.734785 3.656402 4.590740 4.737686 5.114839 0.000000 5.856238 6.151848 3.403911 3.303622 3.036386 2.646640 3.674695 2.312854 0.000000 6.491514 6.055757 2.903585 3.698207 3.739584 2.435172 2.457070 2.765264 1.458421 0.000000 5.859733 4.768122 1.899564 2.958217 3.605903 3.597352 2.976714 3.267249 2.514334 1.550648 0.000000 2.946055 2.942725 1.879743 1.420662 1.449681 4.723668 5.162643 4.531512 3.413492 3.672682 2.943792 0.000000 7.214547 6.781406 3.264195 4.850208 4.314541 1.396392 1.247936 4.202569 2.495178 1.526757 2.521964 4.423225 0.000000 6.024613 6.466315 4.319990 3.307422 3.643515 3.958903 4.855643 1.270964 1.388177 2.460528 3.224723 3.930036 3.749023 0.000000 2.005581 1.999527 2.828873 2.449071 2.411868 6.023518 6.385866 5.973623 4.941416 5.166479 4.276321 1.544022 5.778205 5.404728 0.000000 5.794584 6.968617 5.267162 3.759836 3.752976 4.782721 6.123380 2.458644 2.466314 3.824970 4.550482 4.395900 4.929521 1.520028 5.687365 0.000000 7.377031 6.791701 3.832719 4.356335 4.730409 3.126610 2.795696 2.429540 2.079691 1.111983 2.124827 4.590131 2.142832 2.578167 6.088132 4.058414 0.000000 5.616941 4.501363 2.480127 2.415757 3.729521 4.461309 4.012529 2.737459 2.732838 2.185132 1.100023 2.915459 3.476859 2.953438 4.211406 4.229080 2.468478 0.000000 6.719532 5.168299 2.402363 3.896740 4.599343 4.040999 2.719348 4.009747 3.455639 2.195938 1.102249 3.823615 2.748768 4.164872 4.983921 5.568175 2.449124 1.806633 0.000000 5.574642 6.270291 3.506504 3.571610 2.596492 2.303228 3.888808 3.235367 1.020568 2.145598 3.137001 3.366502 2.656359 2.109825 4.793818 2.634304 2.946750 3.495246 4.083586 0.000000 2.539234 2.544005 2.934817 3.388630 2.730607 5.963461 6.331791 6.706964 5.366251 5.495192 4.673800 2.179359 5.824163 6.045619 1.099351 6.354562 6.500427 4.843165 5.282339 5.075853 0.000000 6.749449 7.918116 6.269856 4.690892 4.852215 5.519054 6.822126 2.682216 3.289872 4.544559 5.357538 5.450086 5.656264 2.149889 6.730203 1.101741 4.543698 4.965089 6.305923 3.554641 7.434998 0.000000 5.775951 7.276354 5.386990 4.206398 3.553975 4.412602 6.108412 3.354427 2.595178 4.049825 4.926984 4.519498 4.865957 2.201617 5.755074 1.103220 4.455745 4.817876 5.960325 2.333258 6.269997 1.800672 0.000000 5.002270 6.346353 5.223220 3.218202 3.496333 5.483837 6.708444 2.884212 3.066041 4.348228 4.731073 4.021402 5.547428 2.149162 5.131758 1.105001 4.676939 4.244080 5.788473 3.208273 5.909223 1.781595 1.790218 0.000000 7.873302 7.965530 4.492966 6.157154 4.909332 0.995381 2.412853 5.700384 3.641354 3.300556 4.340612 5.453007 1.969400 4.949780 6.639240 5.738820 3.921151 5.290351 4.618334 3.249457 6.436080 6.454028 5.296015 6.445731 0.000000 C7H9Br2F2NO3S 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 0 375.9496063999999 AuxInfo=1/0/N:16,11,14,10,13,15,12,1,2,4,5,9,8,6,7,3/E:(8,9)(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25BrBrSFFOO1O1NCCCC3C3CCHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s3s4s5;s6s7s10;s8s9;s1s2s12;s14;s10;s11;s11;s9;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198607 0.1651333 0.1436000 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= 6786 NPrTT= 33228 LenC2= 6323 LenP2D= 20363. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 188 RedAO= T EigKep= 3.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1175.79638486507 -1174.39036625563 1.406018609439 -1175.52435394253 -1.133987686899 -1176.12364079818 -0.599286855645 -1176.13490495127 -0.011264153090 -1176.15380693038 -0.018901979115 -1176.15466705806 -0.000860127680 -1176.15545097900 -0.000783920940 -1176.15575360760 -0.000302628598 -1176.15580574809 -0.000052140493 -1176.15581469599 -0.000008947894 -1176.15581513547 -0.000000439480 -1176.15581519973 -0.000000064258 -1176.15581520518 -0.000000005453 -1176.15581520568 -0.000000000506 -1176.15581520578 -0.000000000091 -1176.15581520577 0.000000000003 -1176.15581521 17 1.154001572905e+03 -5.323354334827e+03 1.713934593002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326993. IVT= 127192 IEndB= 127192 NGot= 402653184 MDV= 244701732 LenX= 244701732 LenY= 244665947 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652742 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207577. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 1.03D-14 1.28D-09 XBig12= 2.29D+02 5.82D+00. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.03D-14 1.28D-09 XBig12= 1.05D+02 2.89D+00. 75 vectors produced by pass 2 Test12= 1.03D-14 1.28D-09 XBig12= 5.66D-01 1.42D-01. 75 vectors produced by pass 3 Test12= 1.03D-14 1.28D-09 XBig12= 4.19D-04 3.25D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.28D-09 XBig12= 7.86D-08 3.05D-05. 8 vectors produced by pass 5 Test12= 1.03D-14 1.28D-09 XBig12= 5.89D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.28D-09 XBig12= 1.23D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.484 -15.943 156.188 1.027 -11.018 120.180 202.883 -38.339 291.730 7.895 -35.733 240.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.500S Thu Oct 5 22:45:13 2017 -88.12890 -24.31711 -24.30695 -18.84112 -18.79407 -18.73886 -14.03829 -10.12594 -10.06761 -10.04320 -10.01032 -9.98806 -9.96309 -9.90456 -7.73006 -5.75410 -5.74821 -5.73868 -1.16785 -1.11283 -1.04697 -0.96698 -0.95491 -0.86381 -0.82347 -0.76998 -0.75288 -0.72876 -0.68842 -0.66328 -0.63005 -0.58757 -0.56572 -0.54638 -0.51387 -0.51092 -0.49318 -0.48148 -0.45743 -0.43923 -0.42668 -0.42376 -0.41592 -0.41057 -0.40369 -0.39237 -0.38758 -0.37647 -0.37384 -0.36729 -0.36043 -0.35446 -0.34583 -0.34257 -0.32405 -0.31005 -0.30257 -0.28916 -0.27613 -0.27294 -0.26584 -0.26397 -0.24321 -0.22880 -0.21030 -0.11331 -0.08999 -0.08074 -0.04387 -0.03088 -0.01911 0.00870 0.01182 0.02395 0.03251 0.03538 0.04864 0.05671 0.06811 0.07345 0.08209 0.09168 0.10324 0.10457 0.11438 0.13023 0.13381 0.14458 0.15190 0.15752 0.16687 0.16962 0.17504 0.19926 0.23025 0.23738 0.24576 0.26588 0.26912 0.28309 0.29135 0.30382 0.30431 0.31671 0.32667 0.32863 0.34174 0.35533 0.36425 0.37057 0.37687 0.38753 0.39605 0.40598 0.42766 0.43304 0.43869 0.45069 0.45709 0.46967 0.47973 0.48751 0.49553 0.51164 0.53659 0.56873 0.59052 0.59649 0.61472 0.63578 0.64616 0.65488 0.67547 0.70623 0.72606 0.74410 0.76173 0.76637 0.80528 0.82952 0.83086 0.84424 0.85591 0.89022 0.89545 0.91737 0.93991 0.95079 0.98000 0.99634 1.01351 1.03041 1.05132 1.07110 1.07915 1.08914 1.12336 1.15349 1.16008 1.24470 1.25290 1.29754 1.45165 1.58752 1.66499 1.67804 1.75766 1.97677 5.11098 5.13340 5.19294 6.04336 6.80803 7.42874 22.30104 22.34925 22.40654 22.49669 22.53755 22.59212 22.61043 31.47878 41.42616 41.50846 41.54731 52.88799 52.97567 191.62122 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 Br Br S F F O O O N C C C C C C C H H H H H H H H H 0.126522 0.134636 0.253271 -0.134019 -0.164235 -0.420177 -0.217151 -0.279344 -0.376382 -0.111794 -0.682049 0.152696 0.174272 0.270439 -0.745959 -0.771572 0.306338 0.335349 0.303231 0.347703 0.367004 0.253998 0.218357 0.263679 0.395186 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 Br Br S F F O O O N C C C C C C C 0.126522 0.134636 0.253271 -0.134019 -0.164235 -0.024991 -0.217151 -0.279344 -0.028679 0.194543 -0.043469 0.152696 0.174272 0.270439 -0.378955 -0.035537 0.00000 1.67545376e-01 1.26001999e-03 -1.47094817e+00 1.44484113e+02 -1.59434943e+01 1.56188178e+02 1.02682588e+00 -1.10177538e+01 1.20180096e+02 -1.3652 -0.0009 -0.0006 0.0018 2.2077 4.5657 17.0589 23.3238 34.1942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9949 23.1752 33.8786 45.1098 50.0387 52.3370 56.2263 77.1263 98.2019 128.4913 144.0049 161.3910 178.4852 198.7368 228.3479 256.6348 274.4651 327.4054 349.3582 352.1300 389.2379 458.2662 498.3548 503.8241 516.4087 538.4875 583.0150 598.0387 613.0284 626.2250 651.4475 652.3607 710.1291 720.0268 813.9310 880.4137 900.5780 914.8417 945.4884 981.9983 993.7342 1042.8415 1083.9480 1099.7073 1137.1115 1142.7561 1187.7657 1237.1506 1241.2130 1250.4448 1287.2909 1320.2861 1330.5029 1387.9184 1416.4025 1447.8512 1464.2879 1482.6864 1609.1302 1666.8961 2965.8591 2999.1464 3054.7894 3091.9248 3117.4928 3121.3655 3140.0796 3521.3875 3574.4067 10.7528 8.1802 7.1853 2.8409 11.9134 2.0027 4.1918 4.8575 7.6197 8.3787 8.0534 18.5113 7.9764 17.9907 10.2255 4.0795 19.1091 3.2607 12.8269 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