Gaussian 09 GINC-KIMIK2070 CBGUSER 000149290 EM64L-G09RevD.01 30-Jul-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 218.00639999999987 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5285.inp" -scrdir="/scratch/" chk=000149290.chk nprocshared=4 mem=3GB #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 000149290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 10 11 4 11 17 6 7 8 9 10 8 13 9 14 15 16 18 19 12 20 21 22 1.9453 1.2267 1.3952 1.4013 1.0179 1.395 1.3949 1.3948 1.3949 1.4914 1.3949 1.0871 1.395 1.081 1.0868 1.087 1.0941 1.0943 1.5081 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 3 3 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 5 5 18 2 2 3 11 11 11 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 17 17 6 7 7 9 10 10 8 13 13 9 14 14 6 15 15 7 16 16 5 18 19 18 19 19 3 12 12 20 21 22 21 22 22 128.1245 115.2513 116.6242 119.9883 120.0151 119.9966 120.0089 119.9976 119.9935 120.0067 120.7856 119.2076 119.9956 124.2593 115.7451 119.9938 120.7262 119.28 119.9984 120.653 119.3486 109.5489 107.1564 107.156 112.1941 112.1946 108.344 127.4426 120.7915 111.7656 109.7348 109.8219 109.8521 108.9876 109.5378 108.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 4 4 17 17 3 3 7 7 3 3 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 13 13 4 4 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 4 4 4 4 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 7 6 7 2 12 2 12 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 1 18 19 1 18 19 5 15 5 15 5 16 5 16 20 21 22 20 21 22 179.9968 0.0087 0.002 -179.9861 0.1754 179.9919 -179.8298 -0.0134 -179.9919 0.0275 -0.0037 -179.9844 179.9971 -0.0153 0.0089 179.9966 0.008 179.9569 -179.9725 -0.0235 -0.0028 -179.9596 179.9776 0.0209 90.0031 -28.8742 -151.1199 -89.9774 151.1454 28.8997 -0.0047 -179.9544 179.9762 0.0265 -0.0056 179.9517 -179.9943 -0.037 117.9837 -1.8012 -121.5343 -61.8466 178.3685 58.6354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4186 NPrTT= 20973 LenC2= 3947 LenP2D= 13749. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 6.04D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00769 0.01631 0.01672 0.01705 0.01727 0.01970 0.02047 0.02153 0.02155 0.02156 0.02156 0.02158 0.02158 0.02301 0.04565 0.07138 0.07225 0.07415 0.12608 0.13610 0.15999 0.16000 0.16000 0.16001 0.16003 0.16107 0.16128 0.16844 0.16872 0.21987 0.22092 0.22825 0.23379 0.23982 0.24735 0.25041 0.25585 0.31403 0.33226 0.34334 0.34390 0.34409 0.34540 0.34777 0.35159 0.35182 0.35357 0.35625 0.38700 0.42126 0.43057 0.44554 0.44789 0.46486 0.46591 0.46905 0.48247 0.55604 0.84586 RFO step: Lambda=-2.69588232D-07. 1 2 3 0.00164008 0.00000262 0.00000000 0.00000247 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.94274 2.38840 2.68541 2.64900 1.93371 2.68967 2.68763 2.68494 2.68284 2.81655 2.65389 2.07451 2.65988 2.06146 2.07160 2.07230 2.07676 2.07644 2.88906 2.08993 2.07701 2.08978 2.25011 2.01095 2.02211 2.04884 2.14946 2.08489 2.06289 2.10890 2.11134 2.10207 2.09205 2.08907 2.08185 2.08292 2.11841 2.10799 2.08751 2.08763 2.12669 2.08128 2.07519 1.95654 1.78387 1.78660 1.98924 1.98689 1.93977 2.15670 2.14478 1.98168 1.94067 1.89463 1.94589 1.89624 1.88712 1.89832 3.13459 -0.00761 -0.01240 3.12858 -0.00584 3.13057 3.14118 -0.00559 3.14121 -0.00124 0.00021 3.14094 -3.13977 0.00298 0.00119 -3.13924 -0.00128 3.12936 3.12954 -0.02301 0.00274 -3.13152 -3.12806 0.02088 1.55097 -0.46474 -2.71457 -1.60170 2.66577 0.41594 -0.00015 -3.13079 -3.14089 0.01166 -0.00271 3.13157 3.13769 -0.01121 2.04389 -0.04113 -2.13190 -1.09257 3.10560 1.01483 -0.00003 0.00000 0.00002 0.00010 0.00000 0.00005 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00003 -0.00007 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00002 -0.00007 -0.00005 -0.00007 0.00011 -0.00012 -0.00004 -0.00013 -0.00001 -0.00013 0.00000 -0.00002 0.00001 0.00013 0.00003 -0.00003 0.00002 -0.00002 -0.00006 -0.00006 0.00002 0.00001 -0.00010 -0.00004 -0.00012 -0.00002 0.00023 -0.00014 -0.00009 0.00011 -0.00010 -0.00001 0.00005 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00040 -0.00048 -0.00001 -0.00002 0.00003 -0.00012 0.00001 0.00011 -0.00033 -0.00024 -0.00026 0.00040 0.00039 -0.00010 0.00023 -0.00017 -0.00005 0.00011 0.00001 0.00014 -0.00005 -0.00010 -0.00012 0.00009 -0.00004 0.00019 0.00006 -0.00072 0.00114 -0.00082 0.00104 -0.00023 -0.00010 -0.00010 0.00003 0.00022 0.00012 0.00008 -0.00001 -0.00046 -0.00006 -0.00026 0.00014 0.00045 0.00009 0.00025 -0.00011 0.00017 0.00045 -0.00013 0.00037 0.00065 0.00007 0.00030 -0.00011 0.00016 -0.00024 -0.00026 0.00009 -0.00016 0.00019 0.00151 0.00149 0.00154 -0.00034 -0.00036 -0.00030 0.00063 -0.00013 -0.00001 0.00041 0.00003 0.00013 -0.00002 0.00004 0.00009 -0.00022 0.00001 0.00007 0.00012 0.00002 0.00008 0.00006 0.00002 0.00003 0.00037 0.00008 0.00019 0.00007 -0.00015 0.00029 -0.00015 -0.00005 0.00010 -0.00005 -0.00008 0.00013 -0.00005 0.00006 0.00003 -0.00010 -0.00002 -0.00001 0.00003 0.00002 0.00009 -0.00011 0.00007 0.00009 -0.00016 0.00020 -0.00006 0.00012 -0.00012 -0.00029 0.00021 -0.00011 0.00037 -0.00026 -0.00035 0.00000 0.00006 -0.00001 0.00014 0.00017 -0.00057 -0.00046 -0.00034 -0.00024 -0.00067 0.00025 -0.00090 0.00003 0.00018 0.00005 0.00008 -0.00005 -0.00016 -0.00008 -0.00005 0.00003 0.00055 0.00007 0.00035 -0.00012 -0.00052 -0.00018 -0.00033 0.00001 -0.00214 -0.00212 -0.00204 -0.00234 -0.00232 -0.00224 -0.00033 0.00014 -0.00021 0.00027 0.00028 -0.00006 0.00020 -0.00014 -0.00275 -0.00253 -0.00277 -0.00366 -0.00344 -0.00368 0.00073 -0.00025 -0.00005 0.00028 0.00002 0.00000 -0.00003 0.00002 0.00010 -0.00008 0.00005 0.00004 0.00015 0.00000 0.00002 0.00000 0.00004 0.00004 0.00027 0.00004 0.00007 0.00005 0.00008 0.00016 -0.00024 0.00006 0.00000 -0.00006 -0.00003 0.00007 -0.00004 0.00006 0.00004 -0.00010 0.00006 0.00038 -0.00045 0.00001 0.00007 -0.00008 -0.00005 0.00010 -0.00005 -0.00013 -0.00030 -0.00014 0.00028 0.00010 0.00011 0.00012 0.00020 -0.00031 -0.00023 0.00001 0.00019 -0.00005 0.00004 0.00005 -0.00047 -0.00050 -0.00016 -0.00018 -0.00139 0.00139 -0.00171 0.00107 -0.00005 -0.00004 -0.00002 -0.00002 0.00006 0.00004 0.00003 0.00001 0.00009 0.00001 0.00009 0.00002 -0.00008 -0.00009 -0.00008 -0.00009 -0.00197 -0.00168 -0.00218 -0.00197 -0.00167 -0.00217 -0.00004 0.00003 -0.00004 0.00003 0.00002 0.00003 0.00004 0.00005 -0.00124 -0.00104 -0.00123 -0.00400 -0.00380 -0.00399 3.94347 2.38816 2.68536 2.64928 1.93373 2.68967 2.68760 2.68496 2.68294 2.81646 2.65393 2.07455 2.66003 2.06146 2.07162 2.07230 2.07679 2.07648 2.88933 2.08997 2.07708 2.08983 2.25019 2.01111 2.02187 2.04890 2.14946 2.08483 2.06286 2.10897 2.11130 2.10213 2.09209 2.08897 2.08191 2.08331 2.11797 2.10800 2.08758 2.08756 2.12664 2.08138 2.07514 1.95641 1.78357 1.78646 1.98951 1.98698 1.93988 2.15682 2.14499 1.98137 1.94043 1.89464 1.94608 1.89619 1.88716 1.89838 3.13412 -0.00811 -0.01256 3.12839 -0.00723 3.13196 3.13947 -0.00452 3.14116 -0.00129 0.00018 3.14092 -3.13971 0.00302 0.00123 -3.13922 -0.00119 3.12937 3.12963 -0.02300 0.00266 -3.13160 -3.12814 0.02078 1.54900 -0.46641 -2.71675 -1.60367 2.66410 0.41376 -0.00019 -3.13075 -3.14093 0.01169 -0.00270 3.13159 3.13774 -0.01116 2.04264 -0.04217 -2.13312 -1.09657 3.10180 1.01085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000026 0.007813 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.826879e-07 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 10 11 4 11 17 6 7 8 9 10 8 13 9 14 15 16 18 19 12 20 21 22 2.0864 1.2639 1.4211 1.4018 1.0233 1.4233 1.4222 1.4208 1.4197 1.4905 1.4044 1.0978 1.4075 1.0909 1.0962 1.0966 1.099 1.0988 1.5288 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 3 3 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 5 5 18 2 2 3 11 11 11 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 17 17 6 7 7 9 10 10 8 13 13 9 14 14 6 15 15 7 16 16 5 18 19 18 19 19 3 12 12 20 21 22 21 22 22 128.9218 115.2192 115.8584 117.3901 123.1547 119.4552 118.1948 120.8313 120.971 120.4395 119.8657 119.6948 119.2812 119.3427 121.3761 120.7791 119.6054 119.6126 121.8501 119.2488 118.8997 112.1016 102.2084 102.3646 113.9748 113.8402 111.1408 123.5701 122.8871 113.5422 111.1921 108.5543 111.491 108.6466 108.124 108.766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 17 17 4 4 17 17 3 3 7 7 3 3 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 13 13 4 4 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 4 4 4 4 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 6 7 6 7 2 12 2 12 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 1 18 19 1 18 19 5 15 5 15 5 16 5 16 20 21 22 20 21 179.5989 -0.4362 -0.7107 179.2543 -0.3347 179.3686 179.9765 -0.3202 179.9781 -0.0712 0.0119 179.9625 -179.8958 0.1709 0.0684 -179.8649 -0.0731 179.2991 179.3092 -1.3187 0.1569 -179.4226 -179.2244 1.1961 88.8641 -26.6274 -155.5336 -91.7709 152.7376 23.8314 -0.0088 -179.381 -179.9596 0.6683 -0.1554 179.4255 179.7765 -0.6425 117.106 -2.3568 -122.1488 -62.5996 177.9376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.484627 0.000000 6.587087 2.357630 0.000000 5.261413 3.010923 1.395162 0.000000 2.819586 5.268586 4.184945 2.789783 0.000000 4.769607 4.389935 2.416183 1.394969 2.415854 0.000000 4.769601 2.864676 2.416476 1.394932 2.416108 2.416083 0.000000 3.589373 5.349601 3.690816 2.416177 1.394778 1.394897 2.789954 0.000000 3.589143 4.189652 3.690994 2.416084 1.394920 2.789744 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21288 0.76842 1.29707 1.35207 1.01456 0.49600 0.53475 0.23325 0.02824 0.03049 0.02267 1.13246 0.85923 0.97288 0.84283 1.33234 1.05880 1.01407 0.43149 0.20390 0.37247 1.15911 0.83112 0.82380 0.73717 0.98059 0.98879 1.16702 0.11065 0.16156 0.48064 1.17433 0.81405 0.76926 0.25675 0.83113 0.96440 0.81217 -0.10435 -0.20132 0.18361 1.17433 0.81403 0.75612 0.33503 0.89239 0.92733 0.79959 -0.19632 -0.24293 0.21609 1.17428 0.81409 0.74659 0.53043 0.92721 0.92385 0.80432 0.12376 0.14464 0.26025 1.17429 0.81404 0.75109 0.53734 0.94623 0.93812 0.77081 0.06697 0.11965 0.22955 1.17436 0.81403 0.75439 0.52888 0.92926 0.93546 0.76580 0.08766 0.12108 0.22952 1.17437 0.81397 0.75363 0.55431 0.93105 0.93999 0.75660 0.05633 0.15647 0.23876 1.17432 0.81409 0.71739 0.91960 0.89160 0.97497 0.78475 0.13216 0.35993 0.14412 1.17450 0.81418 0.79332 0.21877 0.89695 0.86419 0.74088 0.07869 0.05500 0.15365 1.17415 0.81425 0.72720 0.71542 0.89223 0.93982 0.92957 0.17502 0.25064 0.19598 0.51975 0.25242 0.51032 0.17674 0.51948 0.23942 0.51936 0.23783 0.49997 0.18880 0.51396 0.19794 0.51358 0.19482 0.50996 0.25168 0.50745 0.22322 0.51038 0.25517 2.0530 4.0190 1.2822 4.6916 -81.1062 -76.2790 -82.5089 9.0791 -9.2710 -1.8784 -1.1415 3.6857 -2.5442 9.0791 -9.2710 -1.8784 195.5866 26.1709 29.0727 28.9115 43.7430 36.0398 41.7807 1.3498 12.9872 2.0649 -4392.0794 -462.4354 -260.2836 -55.5202 -266.9180 -55.2526 -22.2283 -119.9722 -11.0458 -815.1070 -737.4531 -131.7220 -10.2036 -55.4170 -19.3132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774913 0.000000 6.838702 2.349848 0.000000 5.490745 2.993925 1.421058 0.000000 2.985729 5.364007 4.272140 2.852541 0.000000 4.961379 4.394144 2.430270 1.423312 2.456241 0.000000 4.996012 2.916907 2.500562 1.422232 2.470977 2.457521 0.000000 3.762135 5.388752 3.726875 2.454272 1.420807 1.404376 2.834315 0.000000 3.794781 4.275672 3.766096 2.441750 1.419697 2.810587 1.407549 2.437270 0.000000 2.086407 6.750803 5.762404 4.342935 1.490452 3.822471 3.834052 2.531951 2.532741 0.000000 7.812224 1.263888 1.401791 2.547045 5.299142 3.779418 3.081205 4.990037 4.483913 6.769504 0.000000 9.169359 2.456236 2.452412 3.837454 6.677400 4.840307 4.581550 6.174037 5.972026 8.164437 1.528824 0.000000 5.733602 4.901780 2.641949 2.187942 3.447409 1.097785 3.453001 2.169069 3.908368 4.699622 4.040512 4.792852 0.000000 5.787180 2.200000 2.744385 2.175615 3.462936 3.443148 1.090876 3.925135 2.184053 4.715537 2.788345 4.309405 4.350594 0.000000 3.778362 6.424047 4.596325 3.444821 2.181597 2.166907 3.930512 1.096241 3.434020 2.745873 5.927836 7.000540 2.489910 5.021315 0.000000 3.831832 4.705643 4.656622 3.431577 2.177034 3.907172 2.162331 3.432161 1.096615 2.741472 5.161471 6.685607 5.004952 2.505674 4.342551 0.000000 7.271915 3.222319 1.023276 2.075009 4.767404 2.534523 3.379597 3.935956 4.516729 6.231876 2.064789 2.505308 2.295718 3.748686 4.619568 5.488700 0.000000 2.555501 7.506899 6.277135 4.892513 2.181813 4.105300 4.620071 2.722070 3.432092 1.098972 7.396654 8.716624 4.806617 5.572309 2.522688 3.756491 6.609930 0.000000 2.557788 6.953409 6.293968 4.887205 2.180069 4.610259 4.103530 3.438166 2.712328 1.098804 7.151128 8.610827 5.563897 4.809969 3.772583 2.498064 6.879912 1.812773 0.000000 9.227894 3.166175 2.772701 4.137039 6.945100 4.975466 5.008140 6.329958 6.352501 8.425913 2.186969 1.105941 4.794192 4.845428 7.078487 7.119140 2.586447 8.964297 8.971129 0.000000 9.911758 2.565273 3.370426 4.670731 7.447243 5.798599 5.183273 7.083173 6.590744 8.916227 2.148189 1.099106 5.841187 4.697425 7.965465 7.177763 3.574062 9.535881 9.269375 1.791211 0.000000 9.581432 3.195798 2.744802 4.119195 6.933623 4.937354 5.016012 6.299599 6.358453 8.412837 2.190664 1.105864 4.735914 4.870884 7.041270 7.139141 2.530568 8.850102 8.885099 1.790794 1.792486 0.000000 2.2130640 0.2133494 0.2065867 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= 140 140 140 140 140 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4186 NPrTT= 20973 LenC2= 3938 LenP2D= 13634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 6.61D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -491.439681056486 -491.401221342605 0.038459713880 -491.601998722097 -0.200777379492 -491.631687104063 -0.029688381966 -491.694159553874 -0.062472449811 -491.695755303118 -0.001595749244 -491.695913698364 -0.000158395246 -491.695959301934 -0.000045603571 -491.695961634681 -0.000002332746 -491.695961786670 -0.000000151989 -491.695961795578 -0.000000008908 -491.695961796005 -0.000000000427 -491.695961796217 -0.000000000212 -491.695961796238 -0.000000000021 -491.695961796234 0.000000000005 -491.695961796 15 4.811540243946e+02 -2.388887751953e+03 7.916041734085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626568. IVT= 79929 IEndB= 79929 NGot= 402653184 MDV= 352458190 LenX= 352458190 LenY= 352437868 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.07717438e-01 1.58119823e+00 5.04443960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019029743 -0.005756927 -0.028062408 -0.014484409 -0.049871509 0.006692466 0.008893604 0.001967317 -0.000851992 0.009101075 -0.008855941 -0.000382481 -0.020311786 -0.003381473 0.007157212 -0.004945586 0.013676545 -0.001258230 -0.012240362 -0.025137269 0.003553470 0.004142520 0.009882176 -0.000472267 0.005001969 -0.000576527 0.000440693 0.009838354 0.004371504 0.023831056 0.012494088 0.042738202 -0.005793263 0.005465283 0.002906681 -0.000377138 0.003704727 0.006244499 -0.000880087 0.011675212 0.000982431 -0.001113602 -0.004900094 0.003909257 -0.000281968 -0.002804487 -0.005140357 0.000495837 0.004001250 0.002865389 -0.000709850 -0.003177708 0.003993068 -0.000089035 -0.001351409 -0.004584250 0.000487692 0.003200836 0.005509741 -0.006081666 0.001667653 -0.002700529 0.000014421 0.004059013 0.006957971 0.003681140 0.049871509 0.011701618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -491.709480265473 -491.709491314415 -0.000011048942 -491.709489932745 0.000001381669 -491.709491502059 -0.000001569314 -491.709491539590 -0.000000037531 -491.709491542152 -0.000000002562 -491.709491542752 -0.000000000601 -491.709491542767 -0.000000000015 -491.709491542768 -0.000000000001 -491.709491543 9 4.804063306427e+02 -2.365691073614e+03 7.803907382321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626568. IVT= 79929 IEndB= 79929 NGot= 402653184 MDV= 352458190 LenX= 352458190 LenY= 352437868 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= 10011 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 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 -18.751578 -14.057304 -10.021951 -9.970826 -9.955419 -9.928724 -9.924651 -9.923387 -9.919168 -9.916094 -9.911640 -0.965132 -0.877915 -0.792908 -0.742317 -0.706917 -0.692143 -0.676002 -0.622797 -0.583249 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1.659096 6.037587 22.281097 22.396992 22.514411 22.560158 22.581606 22.598712 22.640466 22.695001 22.766779 31.477641 41.529365 29.117404 22.044717 15.958893 15.957129 15.957772 15.955626 15.954520 15.955053 15.954731 15.954908 15.954216 2.462713 2.105599 1.506173 1.128328 1.271079 1.602347 1.390995 1.469250 1.465514 1.574564 1.547130 1.303245 1.388979 1.409595 1.299611 1.088648 1.299033 1.199364 1.241006 1.273143 1.105578 1.845020 1.253642 1.483076 1.312725 1.367409 1.534769 1.085784 0.775824 0.768665 2.383279 1.496109 1.453985 1.374469 1.864514 1.622849 1.189626 0.386243 0.529261 0.481407 1.180059 1.289041 1.440146 1.242449 1.229971 1.048382 1.219129 1.290845 1.280661 1.426686 1.225884 1.361810 1.603275 1.014279 1.620164 1.247053 1.596607 1.315486 1.275376 1.299251 1.461195 1.198943 1.534849 1.291604 1.406024 1.465598 1.664152 1.503951 2.214332 2.018275 1.869926 2.164093 1.794903 1.939989 1.755221 1.619476 2.082492 1.563596 1.532790 1.230515 1.949932 2.689854 1.740161 2.079415 2.357362 1.874119 2.072775 3.258275 2.392077 2.312169 1.907881 2.279053 2.635049 2.255248 2.654402 2.464798 3.018115 2.617387 2.880580 2.937401 2.953529 2.978728 2.934118 2.917397 3.020537 2.534192 2.935598 2.606241 2.685001 2.734865 2.708861 2.568480 2.533776 2.682719 2.794639 3.660852 3.193570 4.995180 2.957529 57.404910 57.405557 57.411260 57.407371 57.398631 57.386424 57.384772 57.397715 57.381527 80.072536 105.846646 4.804063306427D+02 PT790.600S 2017-07-30T20:31:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O N C C C C C C C C C H H H H H H H H H H 0.009605 -0.220474 -0.440461 0.499967 0.524341 -0.449413 -0.348074 -0.340437 -0.375465 -0.912926 0.209856 -0.814270 0.227834 0.312938 0.241104 0.242814 0.311230 0.288102 0.291605 0.238352 0.269325 0.234449 0.00000 -9.92872 -9.92465 -9.92339 -9.91917 -9.91609 -9.91164 -0.96513 -0.87792 -0.79291 -0.74232 -0.70692 -0.69214 -0.67600 -0.62280 -0.58325 -0.55861 -0.52836 -0.50170 -0.44669 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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 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 -18.75158 -14.05730 -10.02195 -9.97083 -9.95542 -9.92872 -9.92465 -9.92339 -9.91917 -9.91609 -9.91164 -0.96513 -0.87792 -0.79291 -0.74232 -0.70692 -0.69214 -0.67600 -0.62280 -0.58325 -0.55861 -0.52836 -0.50170 -0.44669 -0.44114 -0.42675 -0.41989 -0.40217 -0.38883 -0.37490 -0.37283 -0.37057 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0.16320 0.13019 -0.92652 0.45258 -0.78816 -0.24094 -1.90901 0.31448 0.76380 -0.14039 -0.64522 0.29979 0.11466 0.38184 0.05506 -0.27940 -0.21150 0.04330 -0.08987 -0.04507 -0.03987 -0.10111 -0.01358 0.00485 0.00973 -0.12818 0.00411 0.00461 0.00442 0.00103 -0.00594 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21546 0.76766 1.26060 1.34628 1.03423 0.49682 0.56061 0.29687 0.03013 0.03428 0.02255 1.13252 0.85919 0.97429 0.86251 1.32616 1.03670 1.01397 0.44317 0.22022 0.38215 1.15915 0.83111 0.82475 0.74638 0.97127 0.98792 1.15920 0.11384 0.16821 0.47828 1.17441 0.81410 0.76782 0.30924 0.81257 0.95320 0.79832 -0.10266 -0.20760 0.18920 1.17437 0.81408 0.75613 0.36219 0.88698 0.91426 0.79615 -0.19127 -0.25523 0.21042 1.17433 0.81411 0.74684 0.55131 0.91963 0.91318 0.79721 0.12707 0.13350 0.26435 1.17435 0.81407 0.75171 0.55361 0.93716 0.92400 0.76540 0.07179 0.12118 0.23083 1.17441 0.81405 0.75510 0.54603 0.92381 0.92777 0.75472 0.08996 0.11358 0.22970 1.17441 0.81400 0.75452 0.56863 0.92137 0.93400 0.74797 0.05449 0.13929 0.24105 1.17445 0.81409 0.72498 0.90022 0.87821 0.97370 0.73841 0.13001 0.33325 0.18558 1.17458 0.81419 0.79451 0.24641 0.88353 0.85097 0.73204 0.07906 0.04907 0.15989 1.17419 0.81430 0.72479 0.72692 0.88186 0.93378 0.92465 0.17352 0.24329 0.20107 0.51514 0.26411 0.50473 0.18376 0.51491 0.24815 0.51446 0.24928 0.49761 0.19125 0.51076 0.20622 0.51066 0.20380 0.50451 0.25488 0.50463 0.22401 0.50509 0.25891 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 Br O N C C C C C C C C C H H H H H H H H H H -0.065484 -0.250877 -0.440109 0.491406 0.531909 -0.441512 -0.344098 -0.329112 -0.349725 -0.852901 0.215753 -0.798374 0.220748 0.311508 0.236937 0.236256 0.311144 0.283015 0.285540 0.240614 0.271359 0.236002 0.00000 1.11916594e+00 1.67363396e+00 5.86740033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8446 4.2540 1.4913 5.3303 -83.7368 -76.3229 -83.5287 9.7380 -11.2117 -1.9722 -2.5407 4.8732 -2.3326 9.7380 -11.2117 -1.9722 234.3906 26.1214 30.2540 32.3234 48.6026 41.5031 47.0296 1.8958 13.4185 2.5182 -4760.0048 -462.3240 -279.3519 -43.7742 -325.1438 -55.4139 -18.7431 -143.1623 -8.2787 -865.0436 -797.3341 -135.1217 -11.2381 -64.5569 -20.6562 0 -491.7094915 4.664E-9 5.767E-5 -1.88892,3.6231329,-1.734213,7.2399782,-8.3355888,-1.466277 C01 [X(C9H10Br1N1O1)] 1.1191659 1.673634 0.58674 @ 0.000005427 0.000020109 0.000033074 -0.000017409 0.000008802 0.000096564 -0.000069567 0.000115188 0.000075791 0.000054847 -0.000080395 0.000020011 -0.000026934 -0.000005371 0.000033632 -0.000035925 0.000040644 0.000005308 -0.000037424 -0.000052672 0.000007235 0.000038851 -0.000000131 -0.000025393 -0.000007792 0.000050248 -0.000005318 -0.000049789 -0.000012452 -0.000060229 0.000033788 -0.000151476 -0.000314407 0.000055177 0.000078626 0.000121958 0.000007420 0.000014068 0.000006445 0.000025820 0.000011337 -0.000005682 -0.000001494 0.000019704 -0.000001156 0.000000799 -0.000017769 -0.000001668 0.000016629 0.000001561 0.000016632 0.000003284 0.000019834 0.000009662 0.000015300 -0.000020195 -0.000003748 -0.000029653 -0.000035813 -0.000019958 0.000012230 -0.000023456 0.000013505 0.000006416 0.000019611 -0.000002257 218.00639999999987 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000149290 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.00639999999987 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23387.inp" -scrdir="/scratch/" chk=000149290-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 000149290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000291 0.000064 0.054754 0.013518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.769453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.1845478550 141 323 141 43 43 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 22 22 22 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 0 218.00639999999987 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774913 0.000000 6.838701 2.349848 0.000000 5.490745 2.993925 1.421058 0.000000 2.985729 5.364006 4.272139 2.852541 0.000000 4.961378 4.394144 2.430269 1.423312 2.456240 0.000000 4.996013 2.916907 2.500561 1.422233 2.470977 2.457521 0.000000 3.762136 5.388752 3.726874 2.454272 1.420807 1.404376 2.834316 0.000000 3.794782 4.275672 3.766096 2.441750 1.419696 2.810586 1.407549 2.437270 0.000000 2.086407 6.750802 5.762404 4.342934 1.490452 3.822471 3.834052 2.531951 2.532740 0.000000 7.812224 1.263888 1.401791 2.547045 5.299142 3.779418 3.081204 4.990037 4.483913 6.769504 0.000000 9.169359 2.456236 2.452412 3.837454 6.677400 4.840307 4.581549 6.174037 5.972026 8.164437 1.528824 0.000000 5.733601 4.901780 2.641948 2.187941 3.447408 1.097785 3.453000 2.169068 3.908367 4.699622 4.040511 4.792852 0.000000 5.787180 2.200001 2.744384 2.175615 3.462935 3.443148 1.090875 3.925135 2.184053 4.715537 2.788344 4.309405 4.350593 0.000000 3.778363 6.424047 4.596324 3.444821 2.181598 2.166907 3.930512 1.096241 3.434021 2.745874 5.927836 7.000540 2.489910 5.021315 0.000000 3.831832 4.705643 4.656621 3.431577 2.177034 3.907172 2.162331 3.432161 1.096615 2.741471 5.161471 6.685606 5.004952 2.505674 4.342551 0.000000 7.271914 3.222319 1.023276 2.075008 4.767403 2.534523 3.379597 3.935955 4.516728 6.231875 2.064789 2.505308 2.295718 3.748685 4.619567 5.488699 0.000000 2.555501 7.506899 6.277134 4.892512 2.181813 4.105299 4.620071 2.722070 3.432092 1.098973 7.396654 8.716623 4.806616 5.572309 2.522688 3.756490 6.609929 0.000000 2.557788 6.953409 6.293967 4.887204 2.180069 4.610258 4.103531 3.438166 2.712328 1.098804 7.151127 8.610827 5.563896 4.809969 3.772584 2.498064 6.879911 1.812774 0.000000 9.227894 3.166174 2.772701 4.137039 6.945100 4.975466 5.008140 6.329958 6.352501 8.425913 2.186970 1.105941 4.794193 4.845427 7.078487 7.119139 2.586448 8.964297 8.971129 0.000000 9.911758 2.565273 3.370426 4.670731 7.447243 5.798599 5.183273 7.083173 6.590744 8.916227 2.148190 1.099107 5.841187 4.697425 7.965465 7.177764 3.574062 9.535881 9.269375 1.791210 0.000000 9.581431 3.195797 2.744802 4.119195 6.933623 4.937354 5.016011 6.299598 6.358452 8.412836 2.190664 1.105864 4.735914 4.870883 7.041269 7.139140 2.530568 8.850101 8.885098 1.790794 1.792486 0.000000 C9H10BrNO 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 0 218.00639999999987 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:22BrO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s1s5;s2s3;s11;s6;s7;s8;s9;s3;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2130641 0.2133494 0.2065868 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= 4186 NPrTT= 20973 LenC2= 3938 LenP2D= 13634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 6.61D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -491.468027221792 -491.375162771798 0.092864449993 -491.618037041000 -0.242874269202 -491.640206875202 -0.022169834202 -491.704958675603 -0.064751800401 -491.709004045127 -0.004045369524 -491.709361218888 -0.000357173762 -491.709435938774 -0.000074719886 -491.709439944200 -0.000004005426 -491.709440127486 -0.000000183286 -491.709440141038 -0.000000013552 -491.709440142151 -0.000000001112 -491.709440142343 -0.000000000192 -491.709440142357 -0.000000000015 -491.709440142368 -0.000000000010 -491.709440142 15 4.804064704165e+02 -2.365691399856e+03 7.803909414419e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626800. IVT= 80161 IEndB= 80161 NGot= 402653184 MDV= 352457958 LenX= 352457958 LenY= 352437636 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652819 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51553362. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 6.11D-15 1.45D-09 XBig12= 5.40D+02 1.99D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.11D-15 1.45D-09 XBig12= 1.06D+02 2.86D+00. 66 vectors produced by pass 2 Test12= 6.11D-15 1.45D-09 XBig12= 4.88D-01 7.24D-02. 66 vectors produced by pass 3 Test12= 6.11D-15 1.45D-09 XBig12= 1.91D-04 1.48D-03. 45 vectors produced by pass 4 Test12= 6.11D-15 1.45D-09 XBig12= 2.71D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 6.11D-15 1.45D-09 XBig12= 3.61D-12 2.49D-07. 1 vectors produced by pass 6 Test12= 6.11D-15 1.45D-09 XBig12= 1.36D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.645 0.231 109.227 -0.828 -4.075 77.002 368.903 -7.318 236.923 0.824 -14.753 129.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT721S 2017-07-30T20:34:52.000+02:00 -18.75158 -14.05731 -10.02196 -9.97082 -9.95542 -9.92872 -9.92465 -9.92338 -9.91916 -9.91609 -9.91163 -0.96513 -0.87792 -0.79290 -0.74231 -0.70691 -0.69214 -0.67600 -0.62279 -0.58325 -0.55860 -0.52836 -0.50170 -0.44669 -0.44114 -0.42675 -0.41990 -0.40217 -0.38883 -0.37490 -0.37283 -0.37057 -0.35745 -0.35551 -0.33918 -0.32008 -0.31514 -0.27705 -0.24203 -0.23476 -0.23187 -0.21647 -0.20682 -0.08620 -0.05119 -0.04462 -0.00503 0.03304 0.04659 0.04734 0.05732 0.08311 0.09353 0.10024 0.11399 0.12530 0.12907 0.14052 0.14905 0.15710 0.16391 0.16836 0.17000 0.18838 0.20684 0.20946 0.23984 0.24420 0.26136 0.26245 0.27072 0.28029 0.28890 0.29740 0.30403 0.31194 0.32418 0.34076 0.34785 0.35577 0.35785 0.37518 0.38072 0.38808 0.39951 0.40690 0.41701 0.42984 0.43482 0.43739 0.47571 0.48192 0.49200 0.49790 0.50842 0.51478 0.51972 0.57315 0.61255 0.62304 0.63401 0.65304 0.67794 0.70402 0.74243 0.75523 0.79204 0.81595 0.85267 0.89855 0.91081 0.92911 0.93681 0.96348 0.98819 1.02752 1.03853 1.05312 1.06288 1.10236 1.12545 1.15220 1.19792 1.21896 1.27545 1.34755 1.39409 1.45486 1.65908 6.03756 22.28110 22.39699 22.51441 22.56016 22.58161 22.59871 22.64047 22.69501 22.76679 31.47763 41.52936 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 Br O N C C C C C C C C C H H H H H H H H H H -0.065436 -0.250843 -0.440099 0.491454 0.531980 -0.441509 -0.344109 -0.329195 -0.349718 -0.853001 0.215664 -0.798371 0.220767 0.311505 0.236970 0.236240 0.311159 0.283015 0.285552 0.240615 0.271363 0.235997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N C C C C C C C C C -0.065436 -0.250843 -0.128940 0.491454 0.531980 -0.220742 -0.032604 -0.092226 -0.113478 -0.284434 0.215664 -0.050396 0.00000 1.25965085e+00 1.63962089e+00 3.50644283e-01 2.21645238e+02 2.30945707e-01 1.09227129e+02 -8.27595182e-01 -4.07459582e+00 7.70022786e+01 -73.1705 -16.9777 -5.6927 -0.0009 -0.0009 -0.0008 3.0143 34.8849 44.1137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.1597 34.8587 44.1065 73.8679 94.6190 150.2149 180.9998 285.8102 305.8552 340.7459 369.1476 408.7183 482.9646 495.1862 567.5495 584.4806 618.3506 638.2329 646.5689 740.1246 780.9735 828.8030 835.6150 865.9340 873.7060 930.3697 951.4905 984.5756 994.6958 1008.3959 1031.1358 1086.4259 1138.7461 1187.6597 1200.7856 1219.0986 1238.3917 1267.6035 1314.5558 1375.2527 1377.7037 1418.1185 1448.0825 1459.7615 1467.9261 1497.5475 1514.0500 1589.9797 1622.1090 1638.5222 2987.8173 3069.4868 3072.7913 3111.9780 3133.7420 3137.3967 3144.0096 3154.2452 3199.1075 3520.1711 1.0531 6.9688 5.0179 4.8366 5.7835 4.0467 5.5431 3.4396 4.3606 5.2166 3.2759 2.9208 3.8026 4.5501 3.1675 2.8177 5.2143 5.8866 1.1835 3.7009 4.2387 1.4558 4.1810 1.5379 1.4885 6.1043 1.3870 1.6870 1.3330 2.6524 1.6661 1.1871 1.1851 1.1631 1.1302 3.2371 2.4847 2.1521 1.4686 2.1915 1.6817 3.7589 1.1442 1.1350 1.0476 1.9117 2.9678 5.3336 5.7167 5.4074 1.0385 1.0576 1.0984 1.0883 1.0915 1.0979 1.0962 1.1112 1.0945 1.0764 0.0033 0.0050 0.0058 0.0155 0.0305 0.0538 0.1070 0.1655 0.2403 0.3569 0.2630 0.2875 0.5226 0.6574 0.6011 0.5671 1.1747 1.4128 0.2915 1.1945 1.5232 0.5892 1.7201 0.6794 0.6695 3.1131 0.7398 0.9635 0.7771 1.5891 1.0437 0.8255 0.9054 0.9666 0.9601 2.8346 2.2452 2.0374 1.4952 2.4421 1.8806 4.4539 1.4137 1.4250 1.3300 2.5260 4.0083 7.9443 8.8625 8.5534 5.4621 5.8708 6.1103 6.2098 6.3152 6.3671 6.3843 6.5140 6.5997 7.8588 0.0406 1.6787 2.9556 6.4026 0.8690 5.8819 5.8136 2.0024 0.6063 35.2442 1.4362 0.0220 27.9665 10.3912 85.1019 15.8581 14.6387 9.7428 63.4823 2.8852 15.3632 31.0454 4.5204 39.0613 13.5153 7.4387 0.9571 27.9556 3.4650 1.7232 8.1623 8.4813 9.4335 85.0908 36.0967 67.6181 35.1324 71.4448 89.4484 64.3921 170.3892 48.1517 45.6799 5.1031 21.0087 146.0452 254.2179 56.5887 117.5600 122.4256 7.9418 17.8818 14.6865 18.1509 12.5181 7.0227 9.2729 4.2192 5.2759 13.1055 35 8 7 6 6 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