Gaussian 09 GINC-KIMIK2028 CBGUSER 000036863 EM64L-G09RevD.01 4-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 282.0485999999998 0 1 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24922.inp" -scrdir="/scratch/" chk=000036863.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 000036863 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 13 17 29 17 6 8 20 6 7 10 9 11 13 12 18 19 14 21 15 22 14 23 17 24 25 16 26 16 27 28 1.9087 1.3591 0.981 1.2231 1.4166 1.4268 1.0104 1.4044 1.4152 1.4045 1.3952 1.4045 1.4044 1.5244 1.0972 1.0975 1.3915 1.0855 1.3952 1.0851 1.3952 1.0859 1.5136 1.0964 1.0966 1.3952 1.0863 1.3916 1.0863 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 6 6 7 4 4 5 5 5 11 4 4 4 12 12 18 6 6 14 5 5 15 7 7 14 8 8 8 17 17 24 1 1 7 9 9 11 10 10 16 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 8 20 20 7 10 10 5 9 9 11 13 13 12 18 19 18 19 19 14 21 21 15 22 22 14 23 23 17 24 25 24 25 25 7 16 16 11 26 26 16 27 27 15 28 28 3 12 12 111.8592 122.6868 119.1316 118.1613 119.2818 121.4513 119.267 121.5789 117.7537 120.6674 119.2753 119.2854 121.4392 110.4586 110.729 110.7211 108.7663 108.0997 107.9781 120.057 123.0661 116.8767 120.6738 122.9702 116.3559 120.6743 122.5199 116.8058 113.0286 109.8241 109.6265 107.9956 107.8954 108.3435 123.7587 115.5574 120.684 120.0441 120.0294 119.9264 120.0609 119.9649 119.9742 120.0289 121.305 118.6661 123.0438 111.3594 125.5956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 8 8 20 20 6 6 6 20 20 20 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 13 13 5 5 11 11 4 4 4 18 18 18 19 19 19 6 6 21 21 5 5 22 22 7 7 23 23 8 8 24 24 25 25 1 1 7 7 10 10 27 27 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 3 12 5 9 5 9 12 18 19 12 18 19 4 9 4 9 11 13 11 13 15 22 15 22 14 21 14 21 14 23 14 23 1 16 1 16 17 24 25 17 24 25 17 24 25 11 26 11 26 16 27 16 27 9 26 9 26 2 3 2 3 2 3 15 28 15 28 13 28 13 28 -0.1433 -179.764 -179.988 0.0145 1.6849 -178.3126 177.3445 -62.1037 57.6323 -4.313 116.2388 -124.0252 -179.9982 -0.0008 -0.0059 179.9915 -0.0261 -179.9954 179.9814 0.0122 -179.9806 0.0819 0.0116 -179.9258 -179.9791 0.2005 0.0234 -179.7969 0.0311 -179.9945 179.9996 -0.0259 179.9911 -0.028 0.0226 -179.9966 -178.3731 60.958 -57.9712 59.9087 -60.7603 -179.6895 -57.0924 -177.7613 63.3095 -0.0187 -179.9673 179.8125 -0.1361 -0.02 -179.9904 179.9214 -0.0489 -0.0087 179.94 -179.9846 -0.0359 177.2087 -2.4003 -61.0874 119.3036 55.8241 -123.7849 -179.9977 -0.0087 0.02 -179.991 0.0042 -179.9851 179.9745 -0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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= 7875 NPrTT= 39999 LenC2= 6998 LenP2D= 23202. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 3.38D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00080616 0.00000058 0.00000027 0.00000000 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 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 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 3.73031 2.64779 1.88208 2.36151 2.63591 2.76742 1.92267 2.75617 2.75358 2.70549 2.66584 2.70596 2.71852 2.90539 2.10050 2.09238 2.68593 2.06616 2.63912 2.07119 2.63729 2.06459 2.86582 2.09193 2.09433 2.63294 2.07052 2.69527 2.06878 2.06605 1.91034 2.14414 2.07072 2.04886 2.07309 2.12926 2.08083 2.09187 2.10783 2.08347 2.09104 2.03904 2.15310 1.91601 1.94667 1.92278 1.91425 1.90522 1.85780 2.10506 2.10003 2.07804 2.12021 2.10888 2.05391 2.09086 2.08437 2.10796 1.95379 1.95057 1.92744 1.88792 1.88247 1.85772 2.09399 2.03904 2.15016 2.12262 2.07203 2.08849 2.09834 2.10358 2.08125 2.07762 2.10524 2.10031 2.13570 1.93173 2.21570 0.01195 -3.11905 3.12266 -0.02648 0.19746 -2.95168 3.07391 -1.08384 0.97528 -0.28153 1.84391 -2.38015 -3.12762 0.02141 0.01678 -3.11737 -0.02061 3.12589 3.11825 -0.01843 -3.12686 0.03553 0.01755 -3.10324 -3.14088 0.01158 -0.00680 -3.13752 0.00501 -3.13767 3.14135 -0.00133 -3.13628 0.00672 0.01042 -3.12977 -3.10373 1.05854 -1.00596 1.03476 -1.08616 3.13253 -0.99446 -3.11538 1.10330 -0.00942 -3.14154 3.12144 -0.01068 -0.00395 -3.13866 3.11747 -0.01724 0.01026 -3.14089 -3.13023 0.00180 -3.00126 0.15153 -0.84466 2.30813 1.15811 -1.97228 -3.13360 0.00165 0.00663 -3.14131 -0.00821 3.13971 3.12658 -0.00868 0.00006 0.00009 -0.00010 -0.00031 0.00092 0.00001 0.00019 -0.00012 -0.00014 -0.00015 0.00021 -0.00011 -0.00014 -0.00010 -0.00013 -0.00009 -0.00007 -0.00014 0.00001 -0.00006 -0.00006 -0.00003 -0.00019 0.00001 -0.00012 0.00003 -0.00005 0.00000 -0.00005 -0.00006 -0.00011 0.00042 -0.00013 -0.00029 0.00012 -0.00023 0.00011 -0.00025 0.00043 -0.00018 0.00003 -0.00002 0.00000 -0.00006 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00007 0.00010 -0.00017 -0.00004 -0.00006 0.00010 0.00000 0.00004 -0.00004 0.00002 -0.00010 0.00001 0.00004 0.00001 0.00002 0.00009 -0.00008 -0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00009 0.00003 0.00012 0.00006 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00006 -0.00013 -0.00002 -0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00015 0.00001 0.00001 0.00016 -0.00005 -0.00001 0.00022 0.00008 -0.00003 0.00038 -0.00007 0.00006 -0.00001 0.00004 -0.00010 -0.00007 -0.00011 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00016 -0.00003 -0.00010 -0.00007 0.00016 -0.00009 0.00022 -0.00010 -0.00013 0.00010 0.00002 -0.00012 -0.00002 0.00004 -0.00012 -0.00001 -0.00002 0.00014 0.00004 -0.00001 -0.00002 0.00007 -0.00009 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00029 0.00015 0.00004 0.00017 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00011 0.00006 0.00005 0.00011 0.00024 0.00026 -0.00018 0.00183 0.00140 -0.00075 -0.00076 -0.00064 -0.00230 -0.00231 -0.00218 -0.00022 0.00021 -0.00011 0.00032 -0.00010 -0.00003 -0.00021 -0.00014 0.00002 0.00011 0.00013 0.00022 0.00031 0.00032 -0.00013 -0.00011 -0.00009 0.00006 -0.00016 -0.00001 -0.00002 0.00007 0.00004 0.00014 0.00034 0.00019 0.00019 0.00032 0.00017 0.00017 0.00016 0.00001 0.00001 -0.00007 0.00000 -0.00009 -0.00002 -0.00004 0.00003 -0.00013 -0.00006 0.00019 0.00011 0.00003 -0.00005 0.00158 0.00172 0.00162 0.00176 0.00192 0.00206 0.00011 0.00002 0.00002 -0.00007 -0.00004 0.00005 -0.00010 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00015 0.00001 0.00001 0.00016 -0.00005 -0.00001 0.00022 0.00008 -0.00003 0.00038 -0.00007 0.00006 -0.00001 0.00004 -0.00010 -0.00007 -0.00011 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00016 -0.00003 -0.00010 -0.00007 0.00016 -0.00009 0.00022 -0.00010 -0.00013 0.00010 0.00002 -0.00012 -0.00002 0.00004 -0.00012 -0.00001 -0.00002 0.00014 0.00004 -0.00001 -0.00002 0.00007 -0.00009 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00029 0.00015 0.00004 0.00017 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00011 0.00006 0.00005 0.00011 0.00024 0.00026 -0.00018 0.00183 0.00140 -0.00075 -0.00076 -0.00064 -0.00230 -0.00231 -0.00218 -0.00022 0.00021 -0.00011 0.00032 -0.00010 -0.00003 -0.00021 -0.00014 0.00002 0.00011 0.00013 0.00022 0.00031 0.00032 -0.00013 -0.00011 -0.00009 0.00006 -0.00016 -0.00001 -0.00002 0.00007 0.00004 0.00014 0.00034 0.00019 0.00019 0.00032 0.00017 0.00017 0.00016 0.00001 0.00001 -0.00007 0.00000 -0.00009 -0.00002 -0.00004 0.00003 -0.00013 -0.00006 0.00019 0.00011 0.00003 -0.00005 0.00158 0.00172 0.00162 0.00176 0.00192 0.00206 0.00011 0.00002 0.00002 -0.00007 -0.00004 0.00005 -0.00010 -0.00002 3.73029 2.64764 1.88209 2.36153 2.63608 2.76737 1.92265 2.75639 2.75367 2.70546 2.66622 2.70589 2.71858 2.90538 2.10054 2.09228 2.68587 2.06605 2.63910 2.07119 2.63723 2.06460 2.86584 2.09194 2.09434 2.63291 2.07052 2.69523 2.06877 2.06605 1.91033 2.14398 2.07070 2.04875 2.07302 2.12942 2.08074 2.09209 2.10773 2.08334 2.09113 2.03906 2.15298 1.91599 1.94671 1.92266 1.91424 1.90520 1.85795 2.10510 2.10002 2.07801 2.12028 2.10880 2.05393 2.09089 2.08435 2.10794 1.95378 1.95052 1.92716 1.88807 1.88252 1.85789 2.09395 2.03908 2.15016 2.12264 2.07204 2.08846 2.09835 2.10359 2.08123 2.07760 2.10525 2.10031 2.13559 1.93179 2.21575 0.01206 -3.11881 3.12292 -0.02665 0.19929 -2.95029 3.07316 -1.08460 0.97465 -0.28382 1.84160 -2.38234 -3.12784 0.02162 0.01667 -3.11705 -0.02071 3.12586 3.11804 -0.01858 -3.12684 0.03564 0.01769 -3.10302 -3.14057 0.01190 -0.00692 -3.13763 0.00491 -3.13761 3.14119 -0.00133 -3.13630 0.00679 0.01046 -3.12963 -3.10339 1.05872 -1.00577 1.03508 -1.08599 3.13270 -0.99430 -3.11537 1.10332 -0.00950 -3.14154 3.12135 -0.01070 -0.00399 -3.13863 3.11734 -0.01730 0.01045 -3.14078 -3.13021 0.00175 -2.99968 0.15325 -0.84305 2.30988 1.16003 -1.97023 -3.13349 0.00167 0.00665 -3.14137 -0.00825 3.13976 3.12648 -0.00870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000918 0.000119 0.004226 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.420185e-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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 13 17 29 17 6 8 20 6 7 10 9 11 13 12 18 19 14 21 15 22 14 23 17 24 25 16 26 16 27 28 1.974 1.4011 0.996 1.2497 1.3949 1.4645 1.0174 1.4585 1.4571 1.4317 1.4107 1.4319 1.4386 1.5375 1.1115 1.1072 1.4213 1.0934 1.3966 1.096 1.3956 1.0925 1.5165 1.107 1.1083 1.3933 1.0957 1.4263 1.0948 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001 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 17 6 6 8 6 6 7 4 4 5 5 5 11 4 4 4 12 12 18 6 6 14 5 5 15 7 7 14 8 8 8 17 17 24 1 1 7 9 9 11 10 10 16 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 8 20 20 7 10 10 5 9 9 11 13 13 12 18 19 18 19 19 14 21 21 15 22 22 14 23 23 17 24 25 24 25 25 7 16 16 11 26 26 16 27 27 15 28 28 3 12 12 109.4545 122.8501 118.6437 117.391 118.7792 121.9977 119.223 119.8551 120.7696 119.3739 119.8076 116.8284 123.3634 109.7794 111.5361 110.1673 109.6787 109.1608 106.4443 120.6113 120.3231 119.0627 121.4793 120.83 117.6804 119.7972 119.4256 120.7771 111.9438 111.7594 110.4344 108.1697 107.8578 106.4394 119.9766 116.8282 123.1952 121.6172 118.7187 119.6619 120.2258 120.5262 119.2469 119.0387 120.6212 120.339 122.3667 110.6801 126.95 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 8 8 20 20 6 6 6 20 20 20 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 13 13 5 5 11 11 4 4 4 18 18 18 19 19 19 6 6 21 21 5 5 22 22 7 7 23 23 8 8 24 24 25 25 1 1 7 7 10 10 27 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 17 17 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 3 12 5 9 5 9 12 18 19 12 18 19 4 9 4 9 11 13 11 13 15 22 15 22 14 21 14 21 14 23 14 23 1 16 1 16 17 24 25 17 24 25 17 24 25 11 26 11 26 16 27 16 27 9 26 9 26 2 3 2 3 2 3 15 28 15 28 13 28 13 0.6845 -178.7085 178.9154 -1.517 11.3135 -169.1189 176.1222 -62.0995 55.8797 -16.1303 105.6481 -136.3728 -179.1995 1.2269 0.9616 -178.612 -1.1811 179.1003 178.6624 -1.0562 -179.1561 2.0357 1.0057 -177.8026 -179.959 0.6636 -0.3894 -179.7668 0.2869 -179.7753 179.9862 -0.076 -179.6955 0.3849 0.5969 -179.3227 -177.8305 60.6498 -57.6373 59.2876 -62.2321 179.4808 -56.9785 -178.4983 63.2146 -0.5399 -179.997 178.8453 -0.6118 -0.2263 -179.8319 178.618 -0.9875 0.588 -179.96 -179.3491 0.103 -171.9594 8.6822 -48.3955 132.246 66.3549 -113.0035 -179.542 0.0944 0.3799 -179.9837 -0.4705 179.892 179.14 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 282.0485999999998 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.453889 0.000000 10.591929 2.270649 0.000000 6.659673 4.797635 4.261428 0.000000 4.234054 7.245424 6.618621 2.462255 0.000000 5.363520 6.133342 5.282682 1.416567 1.404419 0.000000 2.931636 8.533305 7.688594 3.743745 1.415155 2.432945 0.000000 7.857468 3.728691 2.851625 1.426787 3.779987 2.495076 4.927889 0.000000 5.516746 6.539173 5.212411 2.407069 2.432664 1.395208 2.808418 2.837009 0.000000 4.693979 7.317197 7.123095 2.879077 1.404495 2.450182 2.432826 4.305737 3.723924 0.000000 3.221121 8.812714 7.620616 4.204677 2.432923 2.788867 1.404487 5.091523 2.413924 3.712180 0.000000 9.083854 2.374152 2.437583 2.424849 4.875286 3.779777 6.165249 1.524381 4.340439 5.031597 6.507898 0.000000 1.908695 9.673917 8.994587 4.894963 2.432950 3.712204 1.404373 6.183515 4.212722 2.788747 2.449991 7.306234 0.000000 4.610707 7.920981 6.497773 3.689757 2.808499 2.414072 2.432814 4.228158 1.391522 4.212922 1.395217 5.730908 3.723831 0.000000 4.130834 8.624368 8.515072 4.274235 2.432809 3.723964 2.808314 5.700933 4.865414 1.395210 4.212731 6.382951 2.413848 5.060511 0.000000 2.808483 9.714152 9.357467 5.107976 2.808813 4.213161 2.432847 6.506303 5.060689 2.414217 3.723946 7.399247 1.395234 4.865606 1.391632 0.000000 10.378333 1.359110 1.223055 3.780116 6.236144 5.016625 7.446952 2.533741 5.272483 6.513262 7.603651 1.513584 8.664236 6.639988 7.878095 8.852024 0.000000 8.028908 4.032324 2.787003 2.085148 4.143301 2.826106 5.152328 1.097226 2.847724 4.809708 5.145046 2.145650 6.451006 4.163287 6.179456 6.885592 2.768896 0.000000 7.994726 3.979145 2.767063 2.085233 4.123646 2.796725 5.120027 1.097462 2.788742 4.810245 5.096137 2.137203 6.425420 4.102721 6.179996 6.873931 2.736534 1.775294 0.000000 6.872447 4.778669 4.718624 1.010412 2.662644 2.102659 4.066172 2.101769 3.320573 2.545739 4.799242 2.496486 5.009136 4.507001 3.887905 4.940085 3.995974 2.812163 2.850184 0.000000 6.550075 5.999613 4.405798 2.669371 3.434410 2.185769 3.892779 2.507672 1.085509 4.630700 3.375719 4.014290 5.297147 2.116691 5.854262 6.130000 4.669889 2.331909 2.260180 3.675483 0.000000 5.775032 6.543343 6.636736 2.598455 2.192928 2.742949 3.437998 3.951150 4.131637 1.085137 4.619593 4.370720 3.872259 4.895428 2.113859 3.371074 5.882784 4.556338 4.571176 1.918828 4.870206 0.000000 2.783500 9.858275 8.577990 5.288440 3.436056 3.873498 2.188948 6.133974 3.374888 4.615956 1.085882 7.572309 2.735396 2.119490 4.889478 4.124344 8.627179 6.134376 6.082375 5.879566 4.231261 5.587844 0.000000 9.201527 2.631188 3.109132 2.692170 4.998096 4.059796 6.333686 2.158573 4.782405 4.967873 6.805032 1.096399 7.382680 6.144439 6.256925 7.350787 2.125655 2.480966 3.050757 2.495237 4.577163 4.207600 7.877231 0.000000 9.137558 2.590141 3.130244 2.666127 4.947995 4.013489 6.275640 2.156215 4.732142 4.927913 6.743310 1.096611 7.324427 6.086419 6.215210 7.299551 2.124511 3.055405 2.485235 2.501627 4.535792 4.181199 7.812535 1.778039 0.000000 5.174066 8.423114 6.771273 4.557466 3.894813 3.398833 3.414982 4.847985 2.151601 5.299225 2.153830 6.371262 4.600848 1.086314 6.119944 5.831495 7.095260 4.651178 4.583071 5.446382 2.426049 5.967186 2.427022 6.850765 6.792942 0.000000 4.956892 8.900165 9.050722 4.913671 3.415191 4.601363 3.894573 6.317311 5.831638 2.154186 5.298983 6.784400 3.398277 6.120070 1.086259 2.151067 8.297541 6.849656 6.859627 4.335573 6.774762 2.419708 5.960837 6.557827 6.524246 7.187505 0.000000 2.894357 10.705286 10.423216 6.165919 3.895891 5.300293 3.425075 7.573663 6.126049 3.390489 4.615339 8.416767 2.169180 5.843015 2.137877 1.087287 9.885978 7.957107 7.947270 5.936057 7.200984 4.245812 4.840475 8.327859 8.276965 6.760230 2.455949 0.000000 12.289837 0.980974 2.394015 5.650594 8.110168 6.938996 9.360692 4.474491 7.215866 8.251401 9.550075 3.249793 10.542140 8.576171 9.573676 10.636802 1.949949 4.660938 4.603435 5.708950 6.571804 7.503741 10.573290 3.537012 3.503991 8.989096 9.871363 11.640654 0.000000 1.2209342 0.1189717 0.1085791 -9.94826 -9.94059 -9.93350 -9.91884 -9.91686 -9.91133 -9.91057 -9.90913 -9.89829 -9.89207 -9.88745 -1.05164 -0.96517 -0.87184 -0.81659 -0.77182 -0.74895 -0.73494 -0.69049 -0.68670 -0.65081 -0.62671 -0.58012 -0.57472 -0.55596 -0.53720 -0.49318 -0.47378 -0.46414 -0.45906 -0.45443 -0.43601 -0.42677 -0.41047 -0.40826 -0.39992 -0.39080 -0.37708 -0.37203 -0.36091 -0.34809 -0.34724 -0.34510 -0.33382 -0.31260 -0.30758 -0.30256 -0.29564 -0.28402 -0.25861 -0.25042 -0.24853 -0.23112 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0.00504 -0.00858 -0.00303 -0.00680 -0.00147 -0.00281 0.00035 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21225 0.79281 1.02245 1.29792 1.35404 0.24134 0.46111 0.54702 0.01144 0.02274 0.02122 1.13229 0.85944 0.95174 0.86845 1.00878 1.20319 1.26627 0.19121 0.40640 0.50655 1.13249 0.85920 0.97592 0.84065 1.30552 1.07760 1.01401 0.43098 0.21084 0.36812 1.15901 0.83128 0.80752 0.73045 0.94218 0.96943 1.23165 0.10108 0.16994 0.49526 1.17418 0.81374 0.75162 0.40978 0.92140 0.93172 0.82360 -0.15010 -0.11747 0.21378 1.17434 0.81387 0.76542 0.28643 0.86473 0.93065 0.79965 -0.08618 -0.05823 0.19197 1.17425 0.81374 0.75754 0.37750 0.91170 0.94845 0.79844 -0.41087 -0.12275 0.18344 1.17421 0.81430 0.73147 0.61519 0.79808 0.90404 0.97308 0.02186 0.08116 0.21916 1.17424 0.81408 0.74533 0.52895 0.94776 0.91420 0.80987 0.11061 0.08467 0.27571 1.17431 0.81400 0.74995 0.52455 0.93624 0.92890 0.77499 0.16873 0.05805 0.26031 1.17428 0.81402 0.74636 0.54077 0.94415 0.91527 0.79254 0.22739 0.05033 0.25650 1.17417 0.81415 0.72460 0.64869 0.85735 0.90951 0.94773 0.10328 0.16228 0.21377 1.17442 0.81382 0.73820 0.75113 0.82357 0.91433 0.82911 -0.06793 0.18127 0.28782 1.17437 0.81404 0.75354 0.53533 0.92949 0.94907 0.74531 -0.01870 0.15587 0.24318 1.17435 0.81409 0.75338 0.51566 0.91938 0.94574 0.76755 -0.01792 0.16496 0.24304 1.17435 0.81404 0.75620 0.49632 0.95022 0.91323 0.77207 0.14336 -0.03980 0.22076 1.17460 0.81398 0.80919 0.20214 0.88760 0.84884 0.72169 0.11164 0.07819 0.17294 0.51727 0.24917 0.51695 0.25268 0.50537 0.19050 0.52106 0.22088 0.52537 0.27452 0.51659 0.23335 0.51003 0.23450 0.50946 0.23374 0.52091 0.24650 0.51975 0.24355 0.51684 0.23259 0.47689 0.13924 3.6572 2.9730 0.0061 4.7131 -102.3798 -101.7596 -112.5154 4.7449 -0.5624 0.5153 3.1718 3.7920 -6.9638 4.7449 -0.5624 0.5153 290.1124 18.0669 1.3310 4.7705 58.7532 -5.0495 63.0331 5.8413 0.8395 1.3901 -7071.6671 -1101.1652 -139.1864 96.8901 -50.2663 -133.5500 1.3521 -7.2490 -1.6913 -1654.9070 -1423.4464 -249.4372 7.1656 -0.2136 -30.8401 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 0 282.0485999999998 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.591650 0.000000 10.754530 2.323697 0.000000 6.737222 4.854799 4.322966 0.000000 4.308508 7.303310 6.701519 2.469487 0.000000 5.474946 6.172796 5.325008 1.394865 1.458500 0.000000 2.967135 8.638428 7.812522 3.785752 1.457134 2.509339 0.000000 7.985386 3.760443 2.879891 1.464454 3.837255 2.511252 5.020413 0.000000 5.590395 6.654277 5.321491 2.439072 2.477044 1.410703 2.852501 2.911182 0.000000 4.778591 7.358144 7.204662 2.911577 1.431682 2.527815 2.491970 4.374582 3.799029 0.000000 3.253254 8.955991 7.771299 4.266288 2.499607 2.871446 1.431931 5.203802 2.459198 3.799183 0.000000 9.192330 2.400808 2.477884 2.456068 4.907425 3.790021 6.240245 1.537465 4.418426 5.060024 6.613334 0.000000 1.973994 9.761264 9.122882 4.936044 2.466750 3.801564 1.438577 6.279573 4.289830 2.805659 2.526984 7.369576 0.000000 4.644301 8.071449 6.651302 3.738502 2.850278 2.460140 2.446272 4.332457 1.421334 4.281406 1.395595 5.836450 3.785107 0.000000 4.232079 8.654966 8.595808 4.307904 2.467440 3.808106 2.873552 5.770838 4.944400 1.396560 4.305251 6.407356 2.429960 5.131196 0.000000 2.884523 9.793330 9.482435 5.167332 2.862195 4.320557 2.491086 6.610671 5.152349 2.447466 3.809414 7.464924 1.393292 4.937171 1.426273 0.000000 10.497136 1.401149 1.249659 3.809274 6.275743 5.026000 7.530039 2.531063 5.352932 6.547860 7.717941 1.516527 8.740844 6.757904 7.908690 8.926572 0.000000 8.172773 4.023115 2.873554 2.138979 4.225755 2.867152 5.266173 1.111539 2.951930 4.903178 5.281328 2.179514 6.570423 4.299889 6.271301 7.009417 2.777263 0.000000 8.129178 4.080884 2.739507 2.118647 4.185886 2.803879 5.212733 1.107237 2.832577 4.891844 5.196522 2.169622 6.535608 4.185540 6.269030 6.996195 2.749211 1.777160 0.000000 6.924740 4.831869 4.785578 1.017431 2.643347 2.083606 4.084528 2.133249 3.342833 2.550347 4.840023 2.532678 5.013925 4.536704 3.893225 4.968439 4.029554 2.804854 2.934520 0.000000 6.636835 6.112389 4.508879 2.688434 3.475274 2.177838 3.945360 2.561071 1.093363 4.698647 3.435285 4.084839 5.382990 2.173805 5.928260 6.224464 4.745535 2.421057 2.272098 3.689506 0.000000 5.872819 6.538539 6.668598 2.603318 2.204396 2.782256 3.494376 3.978403 4.181584 1.096027 4.697709 4.356500 3.900804 4.948938 2.138636 3.425808 5.871783 4.614015 4.606704 1.914456 4.906402 0.000000 2.751175 10.026842 8.767735 5.358776 3.487508 3.963955 2.186607 6.268782 3.450643 4.675179 1.092535 7.696189 2.771119 2.168348 4.944493 4.160343 8.770604 6.298617 6.213181 5.918299 4.334726 5.646577 0.000000 9.316607 2.558709 3.216117 2.745441 5.041116 4.099479 6.422842 2.202528 4.898557 4.991954 6.936274 1.107002 7.445463 6.283950 6.268232 7.407091 2.138298 2.557767 3.105279 2.487908 4.691276 4.192858 8.021250 0.000000 9.241569 2.692598 3.119769 2.702170 4.973700 4.023987 6.343788 2.186748 4.798532 4.948683 6.837579 1.108271 7.378866 6.175016 6.233826 7.360045 2.135165 3.103517 2.535267 2.607424 4.592647 4.156360 7.919497 1.774294 0.000000 5.215257 8.587826 6.933333 4.608612 3.945842 3.440792 3.440356 4.951144 2.171934 5.377025 2.159084 6.484467 4.680414 1.095673 6.202950 5.916748 7.223804 4.787705 4.658096 5.481174 2.478960 6.027351 2.496908 7.003721 6.886526 0.000000 5.064510 8.920607 9.127968 4.960452 3.460362 4.694089 3.968210 6.392103 5.921692 2.168409 5.399897 6.808633 3.417491 6.201120 1.094751 2.181390 8.325045 6.945640 6.955258 4.360934 6.858006 2.461977 6.021630 6.561976 6.542845 7.280082 0.000000 2.957230 10.792402 10.555806 6.236202 3.955494 5.413838 3.477796 7.686861 6.218792 3.437213 4.690837 8.492603 2.165268 5.909242 2.192003 1.093305 9.969408 8.086543 8.079454 5.979930 7.297953 4.321815 4.859433 8.391594 8.350446 6.839073 2.513425 0.000000 12.428416 0.995952 2.404696 5.702079 8.168252 6.970641 9.464200 4.491576 7.318273 8.298480 9.687173 3.271813 10.633914 8.717997 9.612827 10.722904 1.970962 4.640412 4.673641 5.763413 6.668691 7.506425 10.740377 3.498298 3.583947 9.143450 9.902927 11.735437 0.000000 1.1704977 0.1160359 0.1057340 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= 190 190 190 190 191 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 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 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 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= 7875 NPrTT= 39999 LenC2= 6967 LenP2D= 23050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 3.27D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -719.924149120657 -719.932703686208 -0.008554565552 -720.145317282054 -0.212613595845 -719.887850107265 0.257467174789 -720.218258412346 -0.330408305081 -720.248948094402 -0.030689682056 -720.250237050287 -0.001288955886 -720.250321201402 -0.000084151115 -720.250331893887 -0.000010692484 -720.250336580989 -0.000004687103 -720.250336705925 -0.000000124935 -720.250336738156 -0.000000032232 -720.250336741267 -0.000000003111 -720.250336741607 -0.000000000340 -720.250336741622 -0.000000000015 -720.250336741620 0.000000000003 -720.250336742 16 7.089276190379e+02 -3.802196349913e+03 1.308842189985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.43883522e+00 1.16967775e+00 2.39282632e-03 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.015609610 -0.013455716 -0.000334221 0.009158271 0.028482322 -0.001718812 0.009413333 -0.042704068 0.001906911 -0.032476911 0.005346902 -0.001265105 -0.000342574 0.018884899 0.000184546 0.053417537 -0.002923815 0.001030164 -0.011656454 -0.020995890 -0.000397201 0.015050116 -0.006565051 -0.000148698 0.012243086 -0.007325360 0.000154118 -0.007136161 0.020171689 0.000113767 0.003596989 -0.029636094 -0.000244488 0.000935596 0.000724721 -0.000254877 -0.006340953 0.030893257 0.000251517 -0.018740726 -0.002356971 -0.000388558 0.021257381 0.009324606 0.000388194 -0.019725039 -0.007289264 -0.000324564 -0.026368568 0.015026546 0.000034172 0.002202397 -0.007717302 0.004746256 0.000993844 -0.007489301 -0.004079239 -0.001290139 0.005771780 0.000195292 0.006814325 0.002396600 0.000210091 0.007318032 0.001592560 0.000022711 -0.007814492 0.002491976 -0.000063412 0.000637955 0.007117487 0.003886850 0.000299276 0.006712345 -0.003723027 0.000219471 -0.005747773 -0.000049401 -0.000786715 0.005669022 0.000035533 -0.005492160 -0.000392513 -0.000076801 0.010222892 -0.006007594 -0.000091718 0.053417537 0.012654294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.265700150655 -720.265700148358 0.000000002297 -720.265700156626 -0.000000008268 -720.265700157051 -0.000000000425 -720.265700158160 -0.000000001109 -720.265700158159 0.000000000001 -720.265700158172 -0.000000000013 -720.265700158 7 7.078890502218e+02 -3.770188014495e+03 1.293424889806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 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= 19110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827913 -18.786241 -14.025661 -10.058901 -9.960465 -9.956170 -9.952352 -9.943157 -9.928309 -9.927018 -9.918220 -9.918050 -9.916732 -9.905848 -9.899716 -9.894454 -1.034911 -0.955434 -0.872247 -0.803585 -0.760629 -0.741588 -0.735315 -0.685100 -0.679944 -0.651936 -0.625723 -0.574527 -0.569539 -0.550912 -0.534296 -0.491799 -0.476307 -0.460138 -0.458813 -0.450643 -0.435537 -0.428391 -0.409065 -0.402724 -0.395903 -0.387030 -0.373151 -0.365900 -0.364079 -0.352891 -0.350594 -0.344953 -0.335773 -0.310202 -0.306758 -0.304487 -0.294214 -0.281149 -0.259964 -0.252532 -0.249269 -0.227603 -0.216793 -0.169909 -0.072080 -0.068290 -0.047352 -0.043946 0.000368 0.022941 0.035097 0.042897 0.047366 0.059543 0.061734 0.071860 0.089332 0.104123 0.119018 0.122110 0.132497 0.134850 0.142127 0.145858 0.155453 0.160386 0.167877 0.175293 0.192057 0.199163 0.206831 0.211152 0.220194 0.224839 0.230747 0.244926 0.248301 0.255593 0.264384 0.268103 0.278097 0.286900 0.303904 0.312708 0.322090 0.331647 0.333810 0.339858 0.341626 0.354909 0.357330 0.359433 0.367629 0.369781 0.379059 0.385402 0.388030 0.396475 0.404211 0.409037 0.412373 0.417181 0.423601 0.425109 0.438301 0.449348 0.457164 0.463185 0.477052 0.482298 0.507434 0.508996 0.518151 0.532917 0.567922 0.572332 0.587082 0.589827 0.600389 0.613460 0.627467 0.637566 0.648911 0.664944 0.675312 0.705303 0.737349 0.748372 0.774154 0.777140 0.789240 0.800870 0.821465 0.855302 0.873271 0.883031 0.921537 0.924025 0.946610 0.976517 0.980299 0.992983 0.999344 1.016071 1.041888 1.058752 1.066512 1.097623 1.110571 1.116142 1.173400 1.195159 1.200609 1.225320 1.298711 1.339799 1.372144 1.427977 1.456590 1.511285 1.560138 1.674646 8.015749 22.260272 22.373148 22.484271 22.529992 22.562837 22.583535 22.619591 22.625809 22.655148 22.692323 22.716703 22.764893 22.792520 31.534810 41.434995 41.507148 29.116084 29.117173 22.046081 15.957970 15.956096 15.955754 15.958833 15.955264 15.953953 15.953659 15.954326 15.954609 15.955588 15.955373 15.954380 15.954053 2.512177 2.854771 1.810977 1.405694 1.266264 1.208014 1.486942 1.515489 1.623462 1.619105 1.627923 1.531218 1.562193 1.692881 1.452990 1.321815 1.356714 1.267659 1.273129 1.391627 1.427961 2.114985 1.595750 1.405213 1.345781 1.281803 1.408367 1.355015 1.068655 1.955012 1.646947 1.218473 1.292276 1.044667 1.445303 1.421339 2.392829 0.989248 1.052399 2.440249 0.792161 1.172133 1.173645 1.424074 1.655919 2.049670 1.428575 1.447506 1.561078 1.564401 1.298301 1.269743 0.471981 0.345252 0.468342 1.163501 1.230788 1.407262 1.208989 1.773430 1.759786 1.888487 1.467182 1.349618 1.401083 1.493806 1.305051 1.398980 1.471184 1.358921 1.610633 1.446453 1.274531 1.388331 1.169363 1.233893 1.524016 1.280004 1.248846 1.812523 1.562585 1.263856 1.335808 1.618682 1.893464 1.325011 1.451134 1.643424 1.660556 1.871885 1.567996 1.803894 1.812630 1.685373 1.494497 1.655447 1.744542 2.222431 1.805114 1.756277 2.195025 1.603717 1.848939 1.526169 2.325020 1.423815 2.231373 1.969004 3.139792 1.272437 1.540378 2.379615 2.432864 2.165087 2.098222 1.810267 2.217420 2.423984 2.280021 2.718557 2.689228 2.868596 2.655941 2.449720 2.322811 2.684433 2.391551 2.761925 2.109719 2.581621 2.258340 2.394519 2.267296 2.800127 2.909326 2.767582 2.961829 2.978769 2.943546 2.908955 2.914028 2.940080 2.823483 2.711985 2.977233 2.511330 2.746591 2.670728 2.712360 2.784407 2.732671 2.757871 3.027219 2.823513 2.874779 2.753906 2.921667 2.857764 2.987391 4.132368 4.526318 5.161357 3.500984 57.407629 57.403393 57.405031 57.403879 57.399969 57.406877 57.396285 57.393012 57.400659 57.400631 57.397213 57.390564 57.375299 80.070195 105.854730 105.842676 7.078890502218D+02 PT5559.500S Thu May 4 20:14:29 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 26 27 28 29 Br O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.015652 -0.394308 -0.215324 -0.437806 0.227748 0.317357 0.568570 -0.332540 -0.405408 -0.390043 -0.461615 -0.555538 -0.445732 -0.281499 -0.280245 -0.200759 0.179190 0.233561 0.230372 0.304136 0.258065 0.200114 0.250066 0.255471 0.256795 0.232589 0.236695 0.250572 0.383867 0.00000 -9.95617 -9.95235 -9.94316 -9.92831 -9.92702 -9.91822 -9.91805 -9.91673 -9.90585 -9.89972 -9.89445 -1.03491 -0.95543 -0.87225 -0.80359 -0.76063 -0.74159 -0.73531 -0.68510 -0.67994 -0.65194 -0.62572 -0.57453 -0.56954 -0.55091 -0.53430 -0.49180 -0.47631 -0.46014 -0.45881 -0.45064 -0.43554 -0.42839 -0.40906 -0.40272 -0.39590 -0.38703 -0.37315 -0.36590 -0.36408 -0.35289 -0.35059 -0.34495 -0.33577 -0.31020 -0.30676 -0.30449 -0.29421 -0.28115 -0.25996 -0.25253 -0.24927 -0.22760 -0.21679 -0.16991 -0.07208 -0.06829 -0.04735 -0.04395 0.00037 0.02294 0.03510 0.04290 0.04737 0.05954 0.06173 0.07186 0.08933 0.10412 0.11902 0.12211 0.13250 0.13485 0.14213 0.14586 0.15545 0.16039 0.16788 0.17529 0.19206 0.19916 0.20683 0.21115 0.22019 0.22484 0.23075 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0.10110 0.03680 0.00687 -0.08124 0.08639 0.03352 -1.08908 -0.14115 -0.21772 -0.69709 0.12898 -0.21355 1.08102 1.08519 0.76499 0.32988 -0.34643 -0.19548 -0.26364 -0.15540 -0.06886 -0.03295 -0.11261 0.14180 -0.12275 0.07056 0.30754 0.36564 0.02424 -0.02709 -0.14881 0.08490 0.18310 -0.11896 -0.37489 -0.34908 -0.07961 -0.10223 0.09798 -0.12364 0.33019 0.02034 -0.01063 0.02218 0.00009 -0.04975 0.00745 -0.01159 -0.03851 -0.03660 -0.00390 0.00516 -0.01007 -0.00116 0.00601 -0.00090 -0.00570 0.00150 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21376 0.78485 1.02756 1.28019 1.35343 0.26516 0.46540 0.55929 0.01073 0.02275 0.02241 1.13237 0.85936 0.95510 0.88937 0.99894 1.17951 1.26500 0.20885 0.40927 0.51402 1.13255 0.85915 0.97888 0.85464 1.29717 1.06282 1.01186 0.43308 0.22497 0.37304 1.15904 0.83126 0.80921 0.73973 0.93887 0.97118 1.22016 0.10267 0.17304 0.48309 1.17430 0.81381 0.74570 0.49354 0.89499 0.91057 0.80975 -0.16392 -0.11605 0.22632 1.17438 0.81393 0.76386 0.32520 0.85533 0.92646 0.79009 -0.08920 -0.06326 0.19749 1.17435 0.81381 0.75418 0.44786 0.88820 0.93240 0.78552 -0.41668 -0.11308 0.19685 1.17428 0.81431 0.73002 0.63428 0.77943 0.89572 0.96736 0.03010 0.08866 0.21402 1.17428 0.81414 0.74338 0.54783 0.93472 0.89892 0.81192 0.11585 0.08569 0.28404 1.17435 0.81403 0.74943 0.53526 0.93147 0.91632 0.77409 0.16135 0.05704 0.26315 1.17432 0.81405 0.74701 0.54831 0.94320 0.89958 0.79094 0.21365 0.06657 0.25697 1.17421 0.81417 0.72376 0.66030 0.85009 0.90476 0.94374 0.09513 0.15477 0.21465 1.17453 0.81381 0.74251 0.73971 0.78934 0.90486 0.82331 -0.02632 0.16181 0.28158 1.17441 0.81408 0.75414 0.54000 0.91852 0.94254 0.74320 -0.02937 0.14705 0.24447 1.17439 0.81413 0.75280 0.53142 0.90683 0.93837 0.76577 -0.02103 0.16226 0.24676 1.17438 0.81408 0.75567 0.51761 0.94138 0.90622 0.77054 0.12861 -0.01774 0.22580 1.17470 0.81396 0.81048 0.23516 0.87731 0.83120 0.70676 0.10744 0.06700 0.18049 0.51118 0.25879 0.51131 0.24935 0.50185 0.19764 0.51778 0.23414 0.52058 0.28408 0.51212 0.23716 0.50539 0.24218 0.50338 0.23118 0.51636 0.25841 0.51537 0.25176 0.51265 0.23676 0.47172 0.14585 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 H H H H H H H H H H H H -0.005541 -0.411800 -0.228154 -0.428247 0.211007 0.305716 0.536590 -0.328187 -0.410762 -0.376491 -0.454601 -0.535575 -0.405145 -0.249036 -0.271705 -0.216568 0.195493 0.230033 0.239342 0.300512 0.248078 0.195336 0.250719 0.252429 0.265442 0.225224 0.232868 0.250588 0.382433 0.00000 1.54101594e+00 1.18237255e+00 1.29654892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9169 3.0053 0.3295 4.9480 -105.9751 -101.5660 -113.4638 4.0933 0.9146 -0.1249 1.0266 5.4356 -6.4622 4.0933 0.9146 -0.1249 290.3714 18.2303 0.2947 4.7305 60.1934 3.1267 64.7783 6.2217 0.2298 -3.0499 -7454.0234 -1147.9853 -141.7071 77.1536 29.1192 -158.2624 -5.2055 12.6703 -7.5219 -1692.0634 -1471.6928 -259.9626 -19.4605 6.6283 -36.7872 0 -720.2657002 6.4E-9 1.389E-4 0.7632185,4.041247,-4.8044654,3.0432503,0.6800058,-0.0928825 C01 [X(C13H12Br1N1O2)] 1.5410159 1.1823725 0.1296549 @ -0.000072089 0.000007527 -0.000004711 0.000143798 0.000114648 -0.000050591 -0.000082750 0.000290392 0.000167552 0.000566248 0.000178509 -0.000170747 -0.000195533 -0.000072344 -0.000063968 -0.000593618 -0.000171569 0.000200808 0.000056357 0.000048133 -0.000043178 0.000236774 0.000037558 -0.000039270 -0.000148495 -0.000114860 -0.000032490 0.000150186 -0.000022360 -0.000018515 -0.000012013 0.000133885 0.000075589 0.000180094 -0.000059296 -0.000171399 0.000214637 -0.000137714 0.000022435 0.000042810 -0.000108069 -0.000041856 -0.000035876 0.000059908 -0.000011253 -0.000085328 -0.000005779 0.000008196 -0.000121856 -0.000297943 -0.000199303 -0.000018968 0.000138766 -0.000061842 -0.000036994 0.000081332 0.000041677 0.000083782 0.000164395 0.000197384 -0.000184052 -0.000044248 0.000011847 -0.000009523 -0.000102533 -0.000012562 0.000049697 -0.000019003 0.000003002 -0.000108528 -0.000063752 0.000056749 0.000022220 -0.000018937 0.000129009 0.000009363 0.000047873 0.000001757 -0.000004815 -0.000047028 -0.000014540 0.000067410 -0.000003226 -0.000003322 -0.000112938 -0.000014266 0.000023543 282.0485999999998 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036863 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.0485999999998 0 1 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26084.inp" -scrdir="/scratch/" chk=000036863-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036863 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000602 0.000143 0.212872 0.032071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.409209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.6083752243 195 451 195 60 60 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 0 282.0485999999998 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.591650 0.000000 10.754531 2.323697 0.000000 6.737222 4.854798 4.322966 0.000000 4.308509 7.303310 6.701519 2.469487 0.000000 5.474947 6.172795 5.325008 1.394865 1.458500 0.000000 2.967135 8.638428 7.812522 3.785752 1.457134 2.509339 0.000000 7.985386 3.760443 2.879891 1.464454 3.837255 2.511252 5.020413 0.000000 5.590395 6.654277 5.321491 2.439073 2.477044 1.410703 2.852501 2.911182 0.000000 4.778592 7.358143 7.204662 2.911577 1.431683 2.527816 2.491970 4.374583 3.799029 0.000000 3.253254 8.955992 7.771300 4.266289 2.499608 2.871447 1.431932 5.203802 2.459198 3.799183 0.000000 9.192330 2.400808 2.477885 2.456067 4.907425 3.790020 6.240244 1.537465 4.418427 5.060024 6.613335 0.000000 1.973994 9.761264 9.122882 4.936045 2.466750 3.801565 1.438577 6.279573 4.289830 2.805660 2.526984 7.369576 0.000000 4.644300 8.071449 6.651302 3.738503 2.850277 2.460140 2.446272 4.332457 1.421333 4.281406 1.395595 5.836450 3.785107 0.000000 4.232080 8.654965 8.595808 4.307904 2.467440 3.808107 2.873552 5.770838 4.944400 1.396560 4.305252 6.407356 2.429961 5.131196 0.000000 2.884522 9.793330 9.482434 5.167332 2.862195 4.320557 2.491085 6.610671 5.152348 2.447465 3.809414 7.464923 1.393291 4.937170 1.426273 0.000000 10.497136 1.401149 1.249659 3.809274 6.275743 5.026000 7.530039 2.531063 5.352933 6.547860 7.717941 1.516528 8.740844 6.757904 7.908690 8.926571 0.000000 8.172773 4.023115 2.873554 2.138979 4.225755 2.867152 5.266173 1.111539 2.951930 4.903178 5.281329 2.179513 6.570423 4.299890 6.271301 7.009417 2.777262 0.000000 8.129178 4.080884 2.739507 2.118647 4.185886 2.803879 5.212734 1.107237 2.832577 4.891844 5.196522 2.169622 6.535608 4.185540 6.269030 6.996195 2.749211 1.777160 0.000000 6.924741 4.831868 4.785578 1.017430 2.643347 2.083606 4.084528 2.133249 3.342833 2.550348 4.840023 2.532677 5.013925 4.536703 3.893225 4.968439 4.029553 2.804853 2.934520 0.000000 6.636835 6.112389 4.508879 2.688435 3.475274 2.177838 3.945360 2.561070 1.093364 4.698647 3.435286 4.084839 5.382990 2.173805 5.928260 6.224464 4.745534 2.421057 2.272098 3.689505 0.000000 5.872819 6.538539 6.668599 2.603318 2.204396 2.782257 3.494375 3.978403 4.181585 1.096027 4.697710 4.356500 3.900804 4.948938 2.138636 3.425808 5.871783 4.614015 4.606704 1.914457 4.906403 0.000000 2.751175 10.026842 8.767735 5.358777 3.487508 3.963955 2.186608 6.268782 3.450642 4.675179 1.092534 7.696189 2.771119 2.168348 4.944493 4.160343 8.770604 6.298617 6.213181 5.918299 4.334727 5.646577 0.000000 9.316607 2.558708 3.216117 2.745441 5.041116 4.099479 6.422841 2.202528 4.898557 4.991953 6.936274 1.107000 7.445463 6.283950 6.268232 7.407090 2.138297 2.557767 3.105278 2.487908 4.691275 4.192858 8.021250 0.000000 9.241569 2.692598 3.119768 2.702169 4.973700 4.023987 6.343788 2.186748 4.798533 4.948684 6.837579 1.108271 7.378867 6.175016 6.233826 7.360045 2.135164 3.103517 2.535267 2.607424 4.592647 4.156360 7.919498 1.774294 0.000000 5.215257 8.587826 6.933334 4.608612 3.945841 3.440792 3.440356 4.951144 2.171934 5.377025 2.159084 6.484467 4.680414 1.095673 6.202951 5.916748 7.223804 4.787705 4.658096 5.481174 2.478961 6.027351 2.496909 7.003721 6.886527 0.000000 5.064510 8.920607 9.127968 4.960452 3.460362 4.694090 3.968209 6.392103 5.921692 2.168409 5.399897 6.808633 3.417491 6.201120 1.094750 2.181390 8.325045 6.945640 6.955259 4.360935 6.858006 2.461976 6.021629 6.561976 6.542845 7.280082 0.000000 2.957230 10.792401 10.555806 6.236202 3.955494 5.413838 3.477795 7.686860 6.218791 3.437212 4.690837 8.492602 2.165268 5.909241 2.192003 1.093305 9.969407 8.086542 8.079453 5.979930 7.297953 4.321815 4.859432 8.391594 8.350446 6.839072 2.513424 0.000000 12.428416 0.995952 2.404696 5.702078 8.168252 6.970640 9.464200 4.491575 7.318273 8.298480 9.687173 3.271813 10.633914 8.717997 9.612827 10.722903 1.970961 4.640412 4.673641 5.763412 6.668691 7.506425 10.740377 3.498298 3.583946 9.143450 9.902927 11.735436 0.000000 C13H12BrNO2 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 0 282.0485999999998 AuxInfo=1/0/N:15,14,11,10,16,9,12,8,7,5,13,6,17,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29BrOO1NC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s6;s5;s7;s8;s1s7;s9s11;s10;s13s15;s2s3s12;s8;s8;s4;s9;s10;s11;s12;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1704977 0.1160359 0.1057340 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= 7875 NPrTT= 39999 LenC2= 6967 LenP2D= 23050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 3.27D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -719.959013395924 -719.936837638238 0.022175757686 -720.149560267070 -0.212722628832 -719.851553709117 0.298006557953 -720.235609209441 -0.384055500324 -720.263511586509 -0.027902377068 -720.265569727173 -0.002058140664 -720.265673863677 -0.000104136505 -720.265689373780 -0.000015510102 -720.265694365895 -0.000004992115 -720.265694475886 -0.000000109991 -720.265694510967 -0.000000035081 -720.265694514555 -0.000000003588 -720.265694514945 -0.000000000390 -720.265694514975 -0.000000000030 -720.265694514989 -0.000000000015 -720.265694515 16 7.078890884647e+02 -3.770188162540e+03 1.293425004336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505618. IVT= 135343 IEndB= 135343 NGot= 939524096 MDV= 756783149 LenX= 756783149 LenY= 756744683 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= 19110 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= 939523607 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186379108. 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= 19110 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. 88 vectors produced by pass 0 Test12= 9.00D-15 1.11D-09 XBig12= 6.18D+02 1.52D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.00D-15 1.11D-09 XBig12= 1.71D+02 3.84D+00. 87 vectors produced by pass 2 Test12= 9.00D-15 1.11D-09 XBig12= 9.28D-01 1.31D-01. 87 vectors produced by pass 3 Test12= 9.00D-15 1.11D-09 XBig12= 4.06D-04 1.88D-03. 70 vectors produced by pass 4 Test12= 9.00D-15 1.11D-09 XBig12= 1.39D-07 2.51D-05. 14 vectors produced by pass 5 Test12= 9.00D-15 1.11D-09 XBig12= 1.66D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.11D-09 XBig12= 2.71D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.089 -1.433 193.000 1.089 0.279 72.935 465.581 6.051 447.522 1.941 2.073 112.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.900S Thu May 4 20:22:07 2017 -18.82791 -18.78624 -14.02566 -10.05890 -9.96046 -9.95616 -9.95235 -9.94316 -9.92831 -9.92702 -9.91822 -9.91805 -9.91673 -9.90585 -9.89971 -9.89445 -1.03491 -0.95543 -0.87225 -0.80359 -0.76063 -0.74159 -0.73532 -0.68510 -0.67994 -0.65193 -0.62572 -0.57453 -0.56954 -0.55091 -0.53430 -0.49180 -0.47631 -0.46014 -0.45881 -0.45064 -0.43554 -0.42839 -0.40906 -0.40272 -0.39590 -0.38703 -0.37315 -0.36590 -0.36408 -0.35289 -0.35059 -0.34495 -0.33577 -0.31020 -0.30676 -0.30449 -0.29421 -0.28115 -0.25996 -0.25253 -0.24927 -0.22760 -0.21679 -0.16991 -0.07208 -0.06829 -0.04735 -0.04394 0.00037 0.02294 0.03510 0.04289 0.04737 0.05954 0.06173 0.07186 0.08933 0.10413 0.11902 0.12211 0.13250 0.13485 0.14213 0.14586 0.15545 0.16039 0.16788 0.17529 0.19205 0.19917 0.20683 0.21115 0.22020 0.22484 0.23075 0.24493 0.24830 0.25560 0.26439 0.26811 0.27810 0.28689 0.30390 0.31271 0.32209 0.33165 0.33381 0.33985 0.34162 0.35490 0.35733 0.35943 0.36762 0.36977 0.37906 0.38540 0.38803 0.39647 0.40421 0.40904 0.41237 0.41719 0.42360 0.42511 0.43830 0.44936 0.45716 0.46318 0.47705 0.48231 0.50746 0.50900 0.51815 0.53291 0.56792 0.57233 0.58709 0.58983 0.60039 0.61346 0.62747 0.63757 0.64891 0.66495 0.67532 0.70530 0.73735 0.74837 0.77416 0.77714 0.78925 0.80087 0.82147 0.85530 0.87327 0.88303 0.92154 0.92403 0.94660 0.97652 0.98030 0.99299 0.99934 1.01607 1.04189 1.05875 1.06651 1.09763 1.11057 1.11615 1.17341 1.19517 1.20061 1.22532 1.29871 1.33980 1.37214 1.42797 1.45659 1.51129 1.56014 1.67465 8.01578 22.26027 22.37315 22.48427 22.52999 22.56284 22.58354 22.61959 22.62581 22.65515 22.69232 22.71670 22.76489 22.79252 31.53481 41.43500 41.50715 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 H H H H H H H H H H H H -0.005522 -0.411802 -0.228152 -0.428272 0.211037 0.305819 0.536514 -0.328186 -0.410793 -0.376506 -0.454620 -0.535570 -0.405128 -0.249019 -0.271710 -0.216567 0.195486 0.230032 0.239337 0.300513 0.248076 0.195319 0.250720 0.252431 0.265449 0.225219 0.232866 0.250591 0.382438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C C C C C C C -0.005522 -0.029364 -0.228152 -0.127759 0.211037 0.305819 0.536514 0.141183 -0.162717 -0.181187 -0.203900 -0.017690 -0.405128 -0.023799 -0.038845 0.034024 0.195486 0.00000 1.60131437e+00 1.10031261e+00 1.20254961e-01 2.71088533e+02 -1.43303866e+00 1.92999977e+02 1.08881938e+00 2.79358664e-01 7.29347554e+01 -13.1807 -4.3642 -0.0006 -0.0004 -0.0003 2.8632 22.2444 26.8926 37.1647 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 22.1938 26.8392 36.2501 52.6817 77.5164 129.3954 132.5430 152.5154 156.0693 184.3541 235.7413 250.0080 271.8377 287.7345 356.8893 450.1273 469.2284 480.8536 488.7381 500.6323 513.1743 532.2347 579.9324 596.1970 642.6628 651.8806 656.2880 721.5987 763.3064 776.1985 781.4749 802.2487 818.1221 848.6141 874.5178 885.5276 891.2365 957.6096 974.5316 1018.1334 1041.4950 1071.3514 1075.1431 1087.9213 1103.5715 1142.7965 1171.8066 1187.8276 1196.8364 1202.8635 1246.3979 1251.4205 1276.7745 1307.0374 1328.5252 1348.9778 1386.9267 1396.5253 1400.5196 1429.2949 1445.0931 1451.0406 1480.0758 1500.9859 1532.3763 1585.6731 1592.1931 1620.2380 1668.8134 2945.2486 2991.7100 3010.5734 3050.5444 3121.0706 3135.3040 3151.6125 3163.7615 3174.6525 3177.0188 3513.5955 3590.0617 8.5557 11.2189 2.6931 7.5214 2.0968 2.7491 2.9275 8.7291 9.0709 3.5488 5.3412 1.8890 4.6827 9.8063 4.6357 4.3327 3.3315 4.6979 5.4670 6.2630 1.9298 5.7117 3.0540 4.4689 1.4152 4.9352 4.5336 1.4024 6.0326 1.3926 5.0302 1.4914 2.6281 4.9312 1.4651 1.3968 4.3544 1.3536 1.3221 4.3237 3.1419 1.8144 2.2731 2.2550 1.9958 2.9802 1.4417 1.1746 1.3567 1.4363 1.6204 1.7198 1.1007 1.8516 1.7931 2.3964 3.3540 2.1739 2.6651 2.6161 1.1299 2.0818 2.6376 1.0877 2.8533 6.2079 6.0290 6.0227 8.3523 1.0659 1.0602 1.0954 1.0999 1.0865 1.0872 1.0925 1.0918 1.0973 1.0968 1.0640 1.0762 0.0025 0.0048 0.0021 0.0123 0.0074 0.0271 0.0303 0.1196 0.1302 0.0711 0.1749 0.0696 0.2039 0.4783 0.3479 0.5172 0.4322 0.6400 0.7694 0.9248 0.2994 0.9533 0.6052 0.9359 0.3444 1.2356 1.1505 0.4302 2.0709 0.4943 1.8100 0.5655 1.0364 2.0923 0.6602 0.6453 2.0378 0.7314 0.7398 2.6407 2.0080 1.2270 1.5481 1.5725 1.4321 2.2931 1.1664 0.9765 1.1450 1.2244 1.4832 1.5868 1.0571 1.8637 1.8646 2.5694 3.8011 2.4979 3.0799 3.1489 1.3902 2.5826 3.4043 1.4439 3.9475 9.1964 9.0051 9.3154 13.7047 5.4478 5.5911 5.8496 6.0308 6.2357 6.2966 6.3936 6.4386 6.5157 6.5223 7.7395 8.1724 0.1747 1.0316 10.6952 0.3345 3.1947 8.3827 2.7297 2.1950 1.1847 0.6849 5.7879 78.4585 2.1327 4.3245 5.3397 15.1114 0.4343 2.6770 13.6155 2.5170 32.7359 42.0799 7.9104 10.2064 123.9155 9.9739 0.6055 3.1481 51.9361 147.2799 15.7524 5.9283 11.7504 7.7390 0.0880 1.3598 31.1586 0.5558 1.0997 173.9646 152.5895 2.9083 19.2214 31.0957 6.6493 22.9642 0.3522 3.6373 5.7269 6.2330 0.2207 3.9112 12.9557 1.7662 103.3772 64.4520 9.3678 65.3619 151.9038 44.7392 24.8668 26.6897 27.9330 27.9167 229.2095 23.7929 138.6369 6.5687 207.2892 54.3521 11.3679 14.4318 17.4520 11.5251 14.6905 19.0807 16.6506 15.4550 7.0364 30.9314 17.4795 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 -0.01 -0.02 0.41 0.01 0.01 0.02 0.00 0.01 -0.20 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