Gaussian 09 GINC-KIMIK2022 CBGUSER 000042427 EM64L-G09RevD.01 15-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 232.00979999999987 0 1 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24226.inp" -scrdir="/scratch/" chk=000042427.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 000042427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 11 5 6 13 5 8 9 10 7 14 15 8 13 16 11 17 12 18 12 19 20 1.8903 1.3682 1.4367 1.2252 1.3988 1.4566 1.4 1.3973 1.4952 1.0959 1.0962 1.3348 1.4641 1.084 1.3959 1.0883 1.3942 1.0869 1.3935 1.087 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 2 2 4 2 2 2 7 7 14 6 6 8 4 4 7 4 4 11 5 5 12 1 1 9 10 10 11 3 3 7 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 9 9 4 10 10 7 14 15 14 15 15 8 13 13 7 16 16 11 17 17 12 18 18 9 12 12 11 19 19 7 20 20 117.8806 119.8449 119.4588 120.6897 123.429 116.3623 120.1922 116.3972 106.0626 107.2772 109.6669 109.6772 107.3555 123.2792 118.8403 117.8802 117.2775 119.3447 123.3749 120.2246 119.852 119.9233 120.0524 120.4352 119.5124 119.9567 119.9684 120.0745 119.995 119.0601 120.9447 122.6062 121.0546 116.3391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 2 2 14 14 15 15 6 6 13 13 6 6 8 8 4 4 17 17 5 5 18 18 1 1 9 9 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 4 10 7 14 15 2 10 2 10 7 16 7 16 11 17 11 17 12 18 12 18 8 13 8 13 8 13 4 16 4 16 3 20 3 20 1 12 1 12 11 19 11 19 10 19 10 19 11.55 -169.9316 -16.0836 -138.3532 107.1501 -0.2195 -178.6835 178.8572 0.3931 -5.7936 174.8102 175.1412 -4.2549 0.0412 -179.8726 179.1099 -0.8039 -179.1661 0.9353 -0.5968 179.5046 10.6613 -169.5421 131.0208 -49.1827 -111.3187 68.4779 0.2802 179.6499 -179.5182 -0.1485 0.1323 -179.9135 179.9399 -0.1059 179.9338 -0.2736 -0.1526 179.6401 0.363 -179.7901 -179.7375 0.1094 179.8638 0.0199 0.0712 -179.7727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 21394 LenC2= 3973 LenP2D= 14119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.61D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.01272 0.01558 0.01732 0.01830 0.02047 0.02098 0.02119 0.02129 0.02146 0.02158 0.02167 0.02173 0.02312 0.05758 0.06589 0.07304 0.11108 0.11718 0.13587 0.15925 0.15997 0.16012 0.16086 0.18105 0.20689 0.21564 0.22418 0.22572 0.22917 0.23852 0.24323 0.24955 0.25853 0.27565 0.32178 0.32959 0.34142 0.34179 0.35049 0.35135 0.35216 0.35458 0.35588 0.36577 0.40304 0.42113 0.44747 0.45896 0.46623 0.47461 0.48643 0.58355 0.86036 RFO step: Lambda=-1.05053797D-08. 1 2 3 0.00102298 0.00000111 0.00000000 0.00000183 0.00000166 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.70671 2.63541 2.81935 2.39265 2.70657 2.74903 2.68654 2.66618 2.86609 2.07988 2.09613 2.59960 2.77358 2.07475 2.65241 2.06881 2.66591 2.06622 2.67457 2.06653 2.11497 2.04623 2.05993 2.07725 2.14352 2.12668 2.04939 2.10490 1.96967 1.84064 1.88029 1.94297 1.93409 1.89182 2.09400 2.07430 2.11438 2.10634 2.07819 2.09803 2.08913 2.08666 2.10739 2.09101 2.08168 2.11048 2.08641 2.08123 2.11551 2.08808 2.09430 2.10080 2.16124 2.11507 2.00686 0.39265 -2.82002 -0.62061 -2.74531 1.52019 0.02592 -3.04237 3.09398 0.02569 -0.18684 2.91688 3.03127 -0.14820 -0.00070 -3.13727 3.06365 -0.07292 -3.10294 0.04444 -0.03148 3.11589 0.47445 -2.70086 2.54030 -0.63501 -1.63599 1.47188 -0.08139 3.09851 3.09471 -0.00857 0.04455 -3.09147 -3.13117 0.01600 3.13180 -0.01854 -0.01487 3.11797 0.01221 -3.12689 -3.13526 0.00882 -3.13740 0.00168 0.01292 -3.13118 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00056 -0.00005 -0.00003 0.00005 -0.00018 0.00012 0.00004 -0.00036 -0.00002 0.00019 0.00006 0.00005 0.00009 -0.00031 0.00021 0.00010 -0.00013 0.00004 0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00181 0.00150 -0.00296 -0.00282 -0.00300 0.00015 0.00047 -0.00020 0.00012 -0.00091 -0.00108 -0.00054 -0.00071 0.00001 0.00003 -0.00037 -0.00035 0.00016 0.00020 -0.00016 -0.00011 0.00231 0.00215 0.00208 0.00193 0.00228 0.00212 -0.00040 -0.00022 -0.00024 -0.00007 0.00019 0.00020 0.00003 0.00003 -0.00005 -0.00010 -0.00007 -0.00012 0.00007 0.00008 0.00002 0.00003 0.00001 0.00000 0.00006 0.00005 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00013 -0.00002 -0.00002 -0.00006 -0.00006 -0.00016 0.00000 -0.00013 0.00003 0.00007 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00014 0.00010 -0.00001 -0.00004 -0.00007 -0.00012 0.00001 -0.00004 -0.00003 -0.00008 0.00004 0.00011 0.00009 0.00016 -0.00005 -0.00003 -0.00010 -0.00008 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00008 0.00003 0.00001 0.00007 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00057 -0.00004 -0.00001 0.00003 -0.00019 0.00014 0.00002 -0.00036 0.00004 0.00017 0.00007 0.00002 0.00008 -0.00031 0.00018 0.00012 -0.00015 0.00003 0.00011 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00194 0.00148 -0.00298 -0.00288 -0.00306 0.00000 0.00047 -0.00033 0.00015 -0.00084 -0.00107 -0.00050 -0.00074 -0.00001 0.00002 -0.00036 -0.00032 0.00030 0.00031 -0.00016 -0.00016 0.00223 0.00204 0.00209 0.00189 0.00225 0.00205 -0.00035 -0.00011 -0.00015 0.00009 0.00014 0.00016 -0.00007 -0.00005 -0.00003 -0.00010 -0.00007 -0.00013 0.00005 0.00007 0.00004 0.00006 0.00001 -0.00001 0.00008 0.00006 3.70670 2.63544 2.81927 2.39268 2.70657 2.74909 2.68655 2.66617 2.86609 2.07985 2.09617 2.59964 2.77357 2.07474 2.65241 2.06881 2.66591 2.06622 2.67459 2.06653 2.11496 2.04566 2.05990 2.07724 2.14355 2.12649 2.04953 2.10492 1.96931 1.84068 1.88046 1.94304 1.93411 1.89190 2.09369 2.07449 2.11449 2.10620 2.07822 2.09813 2.08912 2.08667 2.10738 2.09100 2.08167 2.11050 2.08641 2.08121 2.11553 2.08807 2.09430 2.10080 2.16125 2.11503 2.00689 0.39459 -2.81854 -0.62359 -2.74819 1.51712 0.02592 -3.04190 3.09366 0.02583 -0.18768 2.91580 3.03077 -0.14894 -0.00072 -3.13725 3.06329 -0.07325 -3.10264 0.04475 -0.03165 3.11574 0.47668 -2.69883 2.54239 -0.63312 -1.63374 1.47393 -0.08174 3.09840 3.09456 -0.00848 0.04468 -3.09131 -3.13124 0.01595 3.13177 -0.01864 -0.01494 3.11784 0.01226 -3.12682 -3.13522 0.00889 -3.13739 0.00168 0.01300 -3.13112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.005023 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.162962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 11 5 6 13 5 8 9 10 7 14 15 8 13 16 11 17 12 18 12 19 20 1.9615 1.3946 1.4919 1.2661 1.4323 1.4547 1.4217 1.4109 1.5167 1.1006 1.1092 1.3756 1.4677 1.0979 1.4036 1.0948 1.4107 1.0934 1.4153 1.0936 1.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 2 2 4 2 2 2 7 7 14 6 6 8 4 4 7 4 4 11 5 5 12 1 1 9 10 10 11 3 3 7 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 9 9 4 10 10 7 14 15 14 15 15 8 13 13 7 16 16 11 17 17 12 18 18 9 12 12 11 19 19 7 20 20 117.2402 118.0255 119.0178 122.8144 121.8499 117.4213 120.602 112.8538 105.4611 107.7327 111.324 110.815 108.3935 119.9774 118.8489 121.1449 120.6846 119.0716 120.208 119.6984 119.5566 120.7443 119.8062 119.2713 120.9217 119.5427 119.2454 121.21 119.6382 119.9945 120.3671 123.8301 121.1845 114.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 5 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 2 2 14 14 15 15 6 6 13 13 6 6 8 8 4 4 17 17 5 5 18 18 1 1 9 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 4 10 7 14 15 2 10 2 10 7 16 7 16 11 17 11 17 12 18 12 18 8 13 8 13 8 13 4 16 4 16 3 20 3 20 1 12 1 12 11 19 11 19 10 19 10 22.4971 -161.5751 -35.5584 -157.2947 87.1002 1.4852 -174.3151 177.2721 1.4718 -10.7051 167.1246 173.679 -8.4912 -0.0403 -179.7526 175.534 -4.1783 -177.7852 2.5461 -1.8038 178.5275 27.1838 -154.7481 145.5484 -36.3835 -93.7354 84.3327 -4.6632 177.5317 177.314 -0.4912 2.5524 -177.1282 -179.4029 0.9165 179.4391 -1.0624 -0.8521 178.6464 0.6996 -179.1575 -179.6374 0.5056 -179.7601 0.0964 0.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.00979999999987 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.046727 0.000000 8.839856 4.274419 0.000000 4.168584 2.436659 4.744157 0.000000 4.680928 1.368169 4.987897 1.398835 0.000000 6.894532 1.436654 2.859026 2.823134 2.402955 0.000000 6.513707 2.491882 2.361743 2.384424 2.767268 1.495161 0.000000 5.332450 2.880022 3.528000 1.456611 2.471123 2.491453 1.334785 0.000000 2.856042 3.693851 5.984655 1.399980 2.417209 4.219815 3.667080 2.482591 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21231 0.79460 1.05374 1.26134 1.36068 0.25431 0.43039 0.54741 0.01458 0.02266 0.01960 1.13224 0.85942 0.94192 0.89164 0.97429 1.18361 1.30719 0.11911 0.37286 0.44717 1.13249 0.85919 0.97689 0.84628 1.15829 1.28728 0.93992 0.25110 0.38524 0.34726 1.17422 0.81395 0.75276 0.36284 0.92681 0.91227 0.82374 -0.11339 -0.25709 0.23462 1.17435 0.81381 0.77480 0.29062 0.84486 0.91629 0.81233 -0.01431 0.02447 0.17880 1.17427 0.81411 0.74489 0.62572 0.76339 0.88766 0.99488 0.08437 0.11172 0.22164 1.17430 0.81393 0.75908 0.34874 0.94501 0.90455 0.78333 -0.09567 -0.18221 0.20208 1.17436 0.81384 0.75453 0.58686 0.93773 0.95790 0.73105 0.08512 0.20469 0.23130 1.17434 0.81395 0.75266 0.54300 0.91233 0.95218 0.77070 -0.02261 0.19308 0.21731 1.17430 0.81407 0.75102 0.52816 0.90798 0.95328 0.78937 0.01467 0.18091 0.24160 1.17438 0.81401 0.73966 0.68821 0.83237 0.90942 0.84494 -0.02298 0.03507 0.27914 1.17437 0.81404 0.75781 0.51169 0.95359 0.91445 0.75805 0.10333 -0.05295 0.21309 1.17454 0.81390 0.79387 0.48979 0.88314 0.95826 0.68869 0.11120 0.15620 0.17079 0.51310 0.23089 0.51573 0.23995 0.51679 0.21441 0.51558 0.22933 0.51298 0.21975 0.51538 0.22744 0.51878 0.30062 -1.5867 0.6460 0.0946 1.7157 -103.8397 -76.6988 -85.6881 5.2560 -0.1697 -0.8571 -15.0975 12.0434 3.0541 5.2560 -0.1697 -0.8571 19.9983 -29.2161 -1.0791 40.5313 -34.2392 -2.8513 50.2742 -15.7341 -0.8658 -1.0865 -4530.4095 -759.3838 -103.6620 161.3717 -7.7774 202.5435 -2.4919 8.0907 -0.7689 -725.5618 -685.2507 -157.8272 -0.9899 0.6060 52.2881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.166319 0.000000 9.067318 4.311036 0.000000 4.255328 2.470692 4.872068 0.000000 4.773408 1.394600 5.096011 1.432253 0.000000 7.023296 1.491936 2.918030 2.878403 2.464854 0.000000 6.679949 2.506748 2.413805 2.459898 2.840046 1.516668 0.000000 5.442147 2.853615 3.645127 1.454723 2.474979 2.505528 1.375650 0.000000 2.921058 3.749389 6.146854 1.421653 2.459239 4.290324 3.768979 2.525632 0.000000 4.249985 2.397454 6.475764 2.469682 1.410881 3.730674 4.250839 3.776096 2.840430 0.000000 1.961504 4.205146 7.315081 2.443025 2.811997 5.101261 4.902498 3.794032 1.403593 2.442969 0.000000 2.926299 3.694029 7.468445 2.841509 2.441206 4.891673 5.108569 4.292576 2.456003 1.410741 1.415320 0.000000 7.918065 3.821495 1.266134 3.815816 4.300035 2.569551 1.467714 2.476919 5.001933 5.709295 6.239906 6.548289 0.000000 7.976109 2.076714 2.647141 3.838083 3.311152 1.100626 2.173868 3.356813 5.258030 4.471126 6.036726 5.725658 2.733613 0.000000 7.296879 2.112898 3.262658 3.352089 2.934747 1.109225 2.174005 3.067007 4.666668 4.065830 5.421941 5.190833 3.053462 1.792263 0.000000 5.526035 3.937923 3.968880 2.207657 3.459261 3.511537 2.148871 1.097910 2.773167 4.655162 4.160825 4.937657 2.704695 4.272617 4.029983 0.000000 3.028824 4.643584 6.362372 2.180615 3.452194 4.944800 4.125304 2.764397 1.094766 3.935111 2.177071 3.449590 5.137510 5.907145 5.305589 2.568135 0.000000 5.110414 2.603746 6.903307 3.454534 2.166713 4.048961 4.873489 4.638599 3.933709 1.093396 3.441377 2.184257 6.297954 4.605746 4.328847 5.591946 5.028332 0.000000 3.025539 4.569968 8.511426 3.935053 3.432685 5.855480 6.175159 5.385807 3.444136 2.174519 2.182632 1.093559 7.622338 6.639245 6.110004 6.014866 4.350056 2.519318 0.000000 7.908942 4.668424 2.079225 4.108921 4.894640 3.553395 2.189615 2.656981 5.068547 6.284285 6.408898 6.936483 1.119195 3.817714 4.017151 2.405684 4.965743 6.996603 8.027570 0.000000 1.7985824 0.2285128 0.2034807 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 21394 LenC2= 3964 LenP2D= 14031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.26D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -548.189753271112 -548.176621284722 0.013131986390 -548.304128277969 -0.127506993246 -548.317164063784 -0.013035785815 -548.357977188109 -0.040813124325 -548.360990919304 -0.003013731194 -548.361400073261 -0.000409153958 -548.361437789653 -0.000037716392 -548.361444153931 -0.000006364278 -548.361444316685 -0.000000162755 -548.361444343805 -0.000000027119 -548.361444347573 -0.000000003768 -548.361444347900 -0.000000000327 -548.361444347912 -0.000000000012 -548.361444347910 0.000000000002 -548.361444348 15 5.377843159414e+02 -2.664898061559e+03 8.830660505365e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.24236742e-01 2.54149668e-01 3.72272781e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022825575 0.013676735 0.000554520 -0.006407404 -0.012535189 -0.005506455 0.053737183 -0.026066150 0.003204068 0.004961918 0.024116485 -0.000779292 -0.010401418 -0.013619449 0.000750144 0.023691028 -0.001484749 0.002646933 0.027678824 0.005199227 -0.002825115 -0.035641879 -0.002343557 0.000934808 -0.008188789 0.006949271 -0.000181669 -0.002559615 -0.008394456 -0.000085685 0.011006774 0.001871635 -0.000061831 -0.008162198 -0.010262131 -0.000399928 -0.034073937 0.009572661 -0.002024934 0.005466273 -0.002200773 -0.002017200 0.004952521 -0.002083547 0.006948136 0.001958698 0.007788456 -0.000624377 0.001038234 0.004632152 -0.000052124 0.002692298 -0.004357419 -0.000030967 -0.004765060 -0.001338591 0.000153334 -0.004157876 0.010879390 -0.000602366 0.053737183 0.013038223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.374227120346 -548.374289609616 -0.000062489269 -548.374289370021 0.000000239594 -548.374290091080 -0.000000721059 -548.374290337913 -0.000000246832 -548.374290364618 -0.000000026705 -548.374290369371 -0.000000004753 -548.374290369881 -0.000000000510 -548.374290369924 -0.000000000043 -548.374290369930 -0.000000000006 -548.374290370 10 5.369184159848e+02 -2.641145521567e+03 8.717311376937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 939524096 MDV= 883414287 LenX= 883414287 LenY= 883392821 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= 10585 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 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 -18.817615 -18.770567 -9.996818 -9.994390 -9.977966 -9.977935 -9.955637 -9.952306 -9.945576 -9.944950 -9.944813 -9.935427 -0.995698 -0.958510 -0.822183 -0.782169 -0.763975 -0.716958 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1.706194 1.728612 1.653807 1.418236 1.667046 1.768391 1.424616 2.457704 2.129273 2.618319 1.659582 2.491818 2.323228 3.252903 2.067546 2.285369 2.651684 1.868513 2.621844 2.288426 2.379156 2.379049 2.663576 2.630191 2.758912 2.820368 2.754936 2.914257 2.875370 2.917875 2.847492 2.944118 3.047967 3.032686 2.637994 2.992977 2.651388 2.606174 2.668636 2.719641 2.844901 2.879540 5.066004 5.404688 3.389269 57.405400 57.407515 57.405326 57.398462 57.403638 57.392813 57.394989 57.397930 57.395619 57.380957 105.844915 105.841824 5.369184159848D+02 PT1496.400S 2017-05-15T00:31:48.000+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 Br O O C C C C C C C C C C H H H H H H H 0.028383 -0.229448 -0.183938 0.369263 0.183977 -0.422640 0.346867 -0.477375 -0.306921 -0.355354 -0.294229 -0.147483 -0.240380 0.256013 0.244322 0.268802 0.255087 0.267265 0.257183 0.180607 0.00000 -9.97793 -9.95564 -9.95231 -9.94558 -9.94495 -9.94481 -9.93543 -0.99570 -0.95851 -0.82218 -0.78217 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22.53642 22.55459 22.57011 22.61636 22.66641 22.72561 22.74967 41.51215 41.53536 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 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 -18.81761 -18.77057 -9.99682 -9.99439 -9.97797 -9.97793 -9.95564 -9.95231 -9.94558 -9.94495 -9.94481 -9.93543 -0.99570 -0.95851 -0.82218 -0.78217 -0.76398 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-0.10211 -0.01818 -0.02129 -0.01939 0.06808 0.03017 0.02961 0.01971 -0.07451 0.01825 -0.10822 -0.07183 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21444 0.78662 1.03739 1.26168 1.35922 0.26381 0.44729 0.55567 0.01382 0.02267 0.02043 1.13235 0.85934 0.94698 0.90816 0.96120 1.18703 1.27474 0.15575 0.38852 0.43892 1.13257 0.85912 0.98016 0.86482 1.13025 1.27495 0.94628 0.26834 0.39876 0.35718 1.17428 0.81399 0.75239 0.39541 0.91722 0.89925 0.81732 -0.11231 -0.26117 0.23603 1.17444 0.81384 0.77330 0.34690 0.83120 0.90324 0.79861 -0.02045 0.02575 0.18457 1.17438 0.81409 0.74367 0.67419 0.75950 0.88109 0.95723 0.10224 0.11125 0.20636 1.17437 0.81399 0.75857 0.38241 0.92692 0.88784 0.78318 -0.08455 -0.18143 0.20537 1.17441 0.81389 0.75555 0.59031 0.92584 0.94686 0.72542 0.07083 0.19802 0.23348 1.17437 0.81398 0.75315 0.55422 0.90136 0.94952 0.76644 -0.01673 0.19153 0.22042 1.17434 0.81409 0.75130 0.54294 0.89749 0.94793 0.78509 0.01488 0.17154 0.24390 1.17448 0.81403 0.74189 0.68846 0.80665 0.89412 0.83556 0.00009 0.02585 0.27126 1.17442 0.81408 0.75854 0.53086 0.94804 0.90283 0.75207 0.10279 -0.04456 0.21558 1.17461 0.81396 0.79077 0.49814 0.87224 0.94328 0.68165 0.09871 0.16190 0.18334 0.50861 0.22463 0.51057 0.25378 0.51142 0.23271 0.51126 0.23046 0.50924 0.22485 0.51136 0.23148 0.51096 0.31373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O C C C C C C C C C C H H H H H H H 0.016967 -0.252991 -0.212445 0.367608 0.168600 -0.424001 0.333319 -0.434606 -0.308265 -0.343497 -0.252392 -0.154649 -0.218593 0.266762 0.235643 0.255872 0.258280 0.265912 0.257166 0.175311 0.00000 -7.95422272e-01 2.18948883e-01 1.83382146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0218 0.5565 0.4661 2.1481 -105.8200 -76.4042 -86.4284 5.4966 1.5952 -1.2674 -16.2691 13.1467 3.1225 5.4966 1.5952 -1.2674 12.2954 -30.5953 -1.9701 40.8795 -36.0450 0.7472 50.5767 -15.5368 -1.4888 -3.6143 -4774.5584 -758.2679 -113.9435 165.3897 59.7365 209.2022 -13.7526 50.9880 -15.8128 -752.9729 -722.6619 -160.7871 -1.9668 14.5017 55.8746 0 -548.3742904 8.504E-9 1.224E-5 -12.0956915,9.7742229,2.3214686,4.0865699,1.1859676,-0.9422796 C01 [X(C10H7Br1O2)] -0.7954223 0.2189489 0.1833821 @ -0.000000228 -0.000005848 0.000005197 -0.000002625 0.000031372 -0.000038163 0.000026993 -0.000011410 0.000001680 -0.000007034 -0.000024311 -0.000000610 0.000027983 -0.000005501 0.000022111 -0.000015797 -0.000008992 0.000013201 -0.000007061 0.000000418 -0.000023867 0.000006967 0.000016770 0.000010516 -0.000000444 -0.000001397 0.000002085 -0.000012021 0.000000786 -0.000002408 -0.000005747 0.000007971 0.000005101 0.000007744 -0.000011554 -0.000005244 -0.000030634 0.000019700 0.000002863 0.000001810 0.000002032 0.000001237 0.000009246 -0.000001207 0.000001017 -0.000004130 -0.000001309 0.000002513 -0.000002200 -0.000001244 0.000005878 0.000004575 -0.000002247 -0.000005627 0.000001326 -0.000004604 -0.000001863 0.000001277 0.000000575 0.000004386 232.00979999999987 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000042427 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-920.inp" -scrdir="/scratch/" chk=000042427-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000040 0.017491 0.004915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.1216964730 145 335 145 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.166319 0.000000 9.067317 4.311035 0.000000 4.255328 2.470692 4.872068 0.000000 4.773408 1.394600 5.096010 1.432253 0.000000 7.023296 1.491935 2.918030 2.878403 2.464853 0.000000 6.679950 2.506748 2.413805 2.459898 2.840046 1.516668 0.000000 5.442147 2.853615 3.645127 1.454723 2.474979 2.505528 1.375650 0.000000 2.921058 3.749390 6.146854 1.421653 2.459240 4.290325 3.768979 2.525632 0.000000 4.249985 2.397453 6.475763 2.469682 1.410881 3.730674 4.250839 3.776095 2.840430 0.000000 1.961505 4.205146 7.315080 2.443025 2.811997 5.101261 4.902497 3.794032 1.403592 2.442969 0.000000 2.926299 3.694029 7.468444 2.841509 2.441206 4.891673 5.108570 4.292576 2.456003 1.410741 1.415321 0.000000 7.918066 3.821495 1.266133 3.815816 4.300035 2.569552 1.467713 2.476919 5.001933 5.709294 6.239906 6.548289 0.000000 7.976109 2.076714 2.647141 3.838083 3.311151 1.100626 2.173868 3.356813 5.258030 4.471126 6.036725 5.725658 2.733613 0.000000 7.296878 2.112897 3.262658 3.352089 2.934747 1.109225 2.174005 3.067007 4.666668 4.065829 5.421940 5.190833 3.053462 1.792264 0.000000 5.526035 3.937922 3.968879 2.207656 3.459261 3.511537 2.148871 1.097910 2.773167 4.655161 4.160824 4.937657 2.704695 4.272617 4.029983 0.000000 3.028824 4.643584 6.362371 2.180615 3.452194 4.944800 4.125304 2.764397 1.094767 3.935111 2.177071 3.449590 5.137509 5.907145 5.305588 2.568135 0.000000 5.110414 2.603746 6.903307 3.454535 2.166714 4.048962 4.873490 4.638600 3.933710 1.093397 3.441377 2.184257 6.297955 4.605747 4.328847 5.591946 5.028332 0.000000 3.025538 4.569969 8.511426 3.935053 3.432686 5.855480 6.175160 5.385807 3.444136 2.174520 2.182632 1.093559 7.622338 6.639245 6.110005 6.014866 4.350056 2.519319 0.000000 7.908943 4.668425 2.079225 4.108921 4.894640 3.553396 2.189615 2.656981 5.068548 6.284285 6.408898 6.936484 1.119196 3.817713 4.017151 2.405684 4.965743 6.996604 8.027570 0.000000 C10H7BrO2 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 0 232.00979999999987 AuxInfo=1/0/N:12,10,8,9,13,6,7,4,11,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20BrOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s2;s6;s4s7;s4;s5;s1s9;s10s11;s3s7;s6;s6;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.7985826 0.2285128 0.2034807 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= 21394 LenC2= 3964 LenP2D= 14031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.26D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -548.215207453048 -548.166099605029 0.049107848018 -548.308698685022 -0.142599079992 -548.334416179031 -0.025717494010 -548.369126500568 -0.034710321537 -548.373783204925 -0.004656704357 -548.374220398777 -0.000437193852 -548.374257892782 -0.000037494005 -548.374266460925 -0.000008568143 -548.374266842940 -0.000000382015 -548.374266890774 -0.000000047834 -548.374266895683 -0.000000004909 -548.374266896391 -0.000000000708 -548.374266896422 -0.000000000031 -548.374266896433 -0.000000000010 -548.374266896 15 5.369184175427e+02 -2.641145468812e+03 8.717310879002e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666331. IVT= 83931 IEndB= 83931 NGot= 4160749568 MDV= 4104639233 LenX= 4104639233 LenY= 4104617767 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749219 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57588619. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 1.00D+03 1.99D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 3.53D+02 3.30D+00. 60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 2.40D+00 3.70D-01. 60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 3.48D-03 8.38D-03. 52 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 7.71D-07 6.70D-05. 11 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 5.45D-11 8.19D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 3.30D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.154 10.694 123.068 -1.915 0.946 51.600 566.476 19.851 254.533 -7.152 -2.081 77.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT557.600S 2017-05-15T00:33:05.000+02:00 -18.81761 -18.77058 -9.99681 -9.99440 -9.97796 -9.97793 -9.95564 -9.95231 -9.94558 -9.94495 -9.94481 -9.93543 -0.99570 -0.95852 -0.82218 -0.78217 -0.76398 -0.71696 -0.69948 -0.63857 -0.62583 -0.58048 -0.55267 -0.51196 -0.49256 -0.47260 -0.44885 -0.43189 -0.42619 -0.42220 -0.41086 -0.38626 -0.37593 -0.37169 -0.36213 -0.35318 -0.34596 -0.32336 -0.30875 -0.29556 -0.26679 -0.26571 -0.24296 -0.21655 -0.20874 -0.12919 -0.06258 -0.05873 -0.05189 -0.00638 0.02932 0.03561 0.04389 0.05071 0.07977 0.08011 0.08945 0.10562 0.12068 0.13159 0.14207 0.14961 0.16213 0.16888 0.18619 0.19333 0.20376 0.21527 0.22181 0.22752 0.25142 0.26309 0.26842 0.28593 0.29359 0.30365 0.30548 0.31829 0.33412 0.34602 0.35117 0.35559 0.36192 0.36470 0.37573 0.37879 0.39149 0.40115 0.40386 0.41400 0.41855 0.43297 0.43712 0.45643 0.46481 0.47413 0.49869 0.50930 0.52245 0.54926 0.55389 0.59483 0.60700 0.63519 0.64494 0.68455 0.71308 0.73173 0.75271 0.79237 0.83019 0.83221 0.85988 0.87888 0.90281 0.91483 0.92127 0.94094 0.96840 1.00814 1.02353 1.06785 1.10667 1.11031 1.14414 1.16618 1.25847 1.29635 1.34200 1.40117 1.64953 1.74139 7.57161 22.23869 22.41405 22.48054 22.53642 22.55459 22.57011 22.61637 22.66641 22.72560 22.74967 41.51215 41.53536 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 Br O O C C C C C C C C C C H H H H H H H 0.016968 -0.253070 -0.212418 0.367426 0.168791 -0.423771 0.333262 -0.434633 -0.308346 -0.343470 -0.252363 -0.154616 -0.218611 0.266730 0.235587 0.255866 0.258278 0.265924 0.257160 0.175305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C 0.016968 -0.253070 -0.212418 0.367426 0.168791 0.078545 0.333262 -0.178767 -0.050068 -0.077546 -0.252363 0.102544 -0.043306 0.00000 8.24455813e-01 -9.87594977e-02 1.57973818e-01 2.60154248e+02 1.06935438e+01 1.23067930e+02 -1.91545454e+00 9.45851997e-01 5.15999815e+01 -9.0983 -5.2376 -0.0006 -0.0005 0.0003 3.5478 59.7932 72.9763 117.5763 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 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