Gaussian 09 GINC-KIMIK2031 CBGUSER 000243245 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.5648999999999 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5998.inp" -scrdir="/scratch/" chk=000243245.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 11 12 15 23 15 6 12 18 7 8 9 16 10 17 11 19 11 20 13 14 21 15 22 1.7236 1.2155 1.3724 0.9979 1.2089 1.4331 1.4082 1.023 1.4127 1.4066 1.3938 1.0882 1.395 1.0971 1.398 1.0909 1.397 1.0916 1.5004 1.3351 1.0952 1.4833 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 5 12 12 14 13 13 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 12 18 18 7 8 8 9 16 16 10 17 17 11 19 19 11 20 20 9 10 10 5 13 13 14 21 21 15 22 22 4 14 14 112.616 125.7313 115.3488 118.9199 117.0239 122.5242 120.4518 119.7173 120.9037 119.379 119.6069 120.5969 119.7962 119.1224 120.4309 120.4467 119.3421 120.1567 120.5013 119.0308 119.2098 121.7594 123.027 123.4722 113.5008 119.958 118.2293 121.8127 120.7603 123.1659 116.0739 120.4905 109.4884 130.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 19 19 8 8 20 20 2 2 5 5 12 12 21 21 13 13 22 22 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 4 14 7 8 7 8 2 13 2 13 9 16 9 16 10 17 10 17 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 14 21 14 21 15 22 15 22 3 4 3 4 -0.0098 -179.9895 -179.961 0.0419 0.0257 -179.9714 0.0182 179.9628 -179.9681 -0.0235 -179.9959 0.005 0.0012 -179.9978 179.9958 -0.0055 -0.0012 179.9975 -0.0003 179.9999 179.9988 -0.001 0.0003 -179.9994 -179.9985 0.0019 -179.9995 -0.0007 0.0003 179.9991 179.9995 0.0007 -0.0009 -179.9997 -0.0188 179.9827 -179.963 0.0384 -179.9995 0.0027 -0.0009 -179.9988 -179.9244 0.0985 0.0736 -179.9035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5120 LenP2D= 17044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.93D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00761 0.00986 0.01177 0.01253 0.01357 0.01419 0.01583 0.01754 0.01841 0.01980 0.01987 0.02044 0.02056 0.02077 0.02114 0.02122 0.02133 0.02143 0.02147 0.02947 0.13713 0.15408 0.16000 0.16000 0.16000 0.16002 0.16007 0.16289 0.19337 0.21927 0.22080 0.22094 0.23058 0.23405 0.24284 0.24978 0.25000 0.25272 0.25618 0.28837 0.32599 0.33561 0.33835 0.34221 0.34576 0.34683 0.34931 0.35610 0.36233 0.40883 0.41439 0.42792 0.43882 0.44478 0.45262 0.46331 0.47645 0.48079 0.48545 0.55372 0.58718 0.85067 0.99007 RFO step: Lambda=-1.23552707D-06. 1 2 3 0.00158600 0.00000490 0.00000000 0.00000380 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.44317 2.39932 2.64891 1.88150 2.37413 2.68343 2.64626 1.93387 2.68793 2.68794 2.66014 2.07345 2.66576 2.06179 2.66343 2.06638 2.66000 2.06702 2.82219 2.57244 2.07768 2.79818 2.06851 1.90795 2.24222 2.01485 2.02612 2.04925 2.14679 2.08715 2.10663 2.09858 2.07797 2.08822 2.08636 2.10860 2.07430 2.10411 2.10477 2.09103 2.09207 2.10008 2.07884 2.08530 2.11904 2.16454 2.14697 1.97167 2.11416 2.09534 2.07369 2.10639 2.10655 2.07025 2.13678 1.93273 2.21368 -0.00089 -3.14066 -3.14155 0.00005 0.00004 -3.14155 0.00013 3.14152 -3.14146 -0.00007 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00007 3.14146 -3.14146 0.00007 3.14151 -0.00004 -0.00001 -3.14157 3.14057 0.00090 -0.00105 -3.14073 -0.00003 -0.00021 -0.00041 0.00000 -0.00032 0.00019 -0.00012 0.00000 -0.00002 -0.00005 0.00009 -0.00001 0.00000 0.00004 -0.00007 -0.00002 0.00005 -0.00004 0.00006 -0.00002 0.00000 0.00014 -0.00003 0.00016 -0.00011 -0.00003 0.00014 -0.00005 -0.00009 0.00014 -0.00008 0.00003 0.00005 -0.00003 -0.00004 0.00008 -0.00008 0.00004 0.00004 -0.00010 0.00006 0.00004 -0.00007 -0.00008 0.00016 -0.00006 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00008 -0.00005 0.00005 -0.00006 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 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00006 -0.00005 0.00003 -0.00004 -0.00043 -0.00001 -0.00016 0.00011 -0.00009 0.00004 -0.00012 -0.00007 0.00013 -0.00011 0.00003 0.00004 -0.00023 -0.00013 -0.00017 -0.00013 -0.00019 -0.00004 -0.00001 -0.00032 0.00001 -0.00012 -0.00031 0.00002 0.00029 0.00006 -0.00017 0.00011 -0.00008 -0.00007 0.00015 0.00003 -0.00024 0.00020 -0.00017 0.00015 0.00002 -0.00026 0.00020 0.00007 -0.00019 -0.00019 0.00038 -0.00023 -0.00014 0.00036 0.00003 -0.00002 -0.00001 -0.00011 0.00001 0.00011 -0.00018 0.00009 0.00009 -0.00015 0.00016 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00015 0.00018 -0.00016 0.00017 -0.00014 -0.00026 -0.00082 0.00000 -0.00035 0.00060 -0.00023 -0.00002 -0.00003 -0.00008 0.00019 0.00000 -0.00001 0.00009 -0.00014 -0.00004 0.00015 -0.00009 0.00021 -0.00004 -0.00001 0.00054 -0.00009 0.00117 -0.00016 -0.00047 0.00063 -0.00040 -0.00013 0.00053 -0.00030 0.00012 0.00018 -0.00015 -0.00028 0.00044 -0.00030 0.00017 0.00013 -0.00041 0.00026 0.00015 -0.00029 -0.00034 0.00063 -0.00004 0.00020 -0.00016 0.00016 -0.00021 0.00005 0.00024 -0.00017 -0.00007 -0.00008 0.00032 -0.00022 0.00444 -0.00468 -0.00005 -0.00005 0.00000 0.00000 -0.00049 0.00036 -0.00054 0.00031 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00027 0.00052 -0.00057 -0.00032 0.00038 0.00019 0.00013 -0.00006 0.00473 -0.00489 0.00491 -0.00470 -0.00011 -0.00030 -0.00125 -0.00001 -0.00051 0.00072 -0.00032 0.00002 -0.00015 -0.00015 0.00032 -0.00011 0.00002 0.00013 -0.00037 -0.00017 -0.00002 -0.00021 0.00002 -0.00008 -0.00002 0.00022 -0.00008 0.00105 -0.00046 -0.00045 0.00091 -0.00034 -0.00029 0.00063 -0.00037 0.00004 0.00033 -0.00012 -0.00052 0.00064 -0.00048 0.00032 0.00015 -0.00067 0.00046 0.00021 -0.00048 -0.00053 0.00101 -0.00027 0.00006 0.00020 0.00019 -0.00023 0.00004 0.00013 -0.00016 0.00003 -0.00027 0.00039 -0.00014 0.00429 -0.00451 -0.00005 -0.00005 0.00000 0.00000 -0.00046 0.00034 -0.00051 0.00030 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00026 0.00049 -0.00053 -0.00030 0.00037 0.00018 0.00014 -0.00005 0.00458 -0.00471 0.00475 -0.00453 3.44305 2.39901 2.64766 1.88149 2.37362 2.68415 2.64595 1.93389 2.68779 2.68778 2.66046 2.07333 2.66577 2.06192 2.66306 2.06621 2.65997 2.06680 2.82220 2.57236 2.07766 2.79839 2.06844 1.90900 2.24175 2.01440 2.02703 2.04891 2.14650 2.08778 2.10626 2.09863 2.07830 2.08810 2.08584 2.10924 2.07383 2.10444 2.10492 2.09035 2.09253 2.10030 2.07836 2.08477 2.12005 2.16428 2.14703 1.97187 2.11435 2.09510 2.07373 2.10652 2.10639 2.07028 2.13651 1.93312 2.21353 0.00340 3.13801 3.14159 0.00000 0.00004 -3.14155 -0.00033 -3.14132 3.14122 0.00023 -3.14158 0.00001 0.00001 3.14159 3.14158 -0.00002 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00020 -3.14123 3.14119 -0.00023 -3.14130 0.00014 0.00012 3.14157 -3.13804 -0.00381 0.00370 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000078 0.009957 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.830275e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 11 12 15 23 15 6 12 18 7 8 9 16 10 17 11 19 11 20 13 14 21 15 22 1.822 1.2697 1.4017 0.9956 1.2563 1.42 1.4003 1.0234 1.4224 1.4224 1.4077 1.0972 1.4107 1.0911 1.4094 1.0935 1.4076 1.0938 1.4934 1.3613 1.0995 1.4807 1.0946 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 15 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 5 12 12 14 13 13 15 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 12 18 18 7 8 8 9 16 16 10 17 17 11 19 19 11 20 20 9 10 10 5 13 13 14 21 21 15 22 22 4 14 14 109.3177 128.4696 115.4423 116.0881 117.4132 123.0019 119.5848 120.7011 120.24 119.0589 119.6462 119.5397 120.814 118.8488 120.5568 120.5944 119.807 119.867 120.326 119.1088 119.4792 121.4121 124.0192 123.0123 112.9685 121.1327 120.0539 118.8134 120.6874 120.6962 118.6164 122.4286 110.737 126.8343 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 23 23 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 19 19 8 8 20 20 2 2 5 5 12 12 21 21 13 13 22 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 4 14 7 8 7 8 2 13 2 13 9 16 9 16 10 17 10 17 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 14 21 14 21 15 22 15 22 3 4 3 -0.0507 180.0534 180.0024 0.0027 0.0023 -179.9975 0.0076 -180.0041 180.0077 -0.004 -179.9998 0.0007 0.0 180.0005 179.9996 0.0 -0.0002 180.0002 0.0002 180.0002 -180.0003 -0.0003 0.0001 180.0002 -180.0004 -0.0003 -180.0002 -0.0003 -0.0002 179.9997 180.0001 0.0002 0.0 -179.9999 -0.0037 -180.0074 180.0078 0.0041 -180.0045 -0.0023 -0.0008 180.0014 -180.0583 0.0515 -0.0604 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.783612 0.000000 11.641813 4.980355 0.000000 11.164330 5.165951 2.242508 0.000000 5.929864 2.307927 5.986877 5.238041 0.000000 4.498026 2.911241 7.294875 6.666845 1.433136 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0.04848 -0.00104 -0.00522 -0.00372 0.00287 0.00808 -0.00303 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S 0.74381 1.22405 0.97429 1.01002 1.08678 0.92464 1.78369 1.80307 1.80230 0.22822 0.22691 0.22763 0.68824 0.93199 0.91479 0.53246 0.94050 0.96411 1.13241 0.85926 0.97009 0.83754 1.31897 1.07281 1.02889 0.43521 0.19608 0.37190 1.13232 0.85942 0.95156 0.87920 1.00413 1.20024 1.25930 0.21141 0.40699 0.51663 1.13245 0.85923 0.97476 0.82748 1.28540 1.10103 1.02476 0.42397 0.21907 0.36506 1.15917 0.83107 0.82371 0.76972 0.96817 0.98491 1.15375 0.15114 0.16452 0.48942 1.17438 0.81410 0.76621 0.29281 0.80990 0.95441 0.81585 -0.10604 -0.22431 0.20121 1.17432 0.81409 0.74923 0.53872 0.92247 0.92674 0.79195 0.11462 0.15333 0.25645 1.17433 0.81406 0.75337 0.54568 0.94296 0.93413 0.75971 0.03886 0.12088 0.22752 1.17435 0.81408 0.75364 0.49987 0.93222 0.92307 0.77565 0.04767 0.03582 0.22315 1.17436 0.81403 0.75243 0.52612 0.92275 0.93845 0.76789 -0.01986 0.10415 0.22720 1.17436 0.81399 0.75424 0.60758 0.79878 0.96044 0.84302 -0.05671 0.02020 0.25388 1.17446 0.81411 0.79291 0.19771 0.90028 0.86280 0.76078 0.06918 0.03165 0.15063 1.17442 0.81396 0.76181 0.54936 0.91802 0.95307 0.73567 0.05029 0.11852 0.23595 1.17440 0.81405 0.76280 0.52532 0.89821 0.97182 0.74226 0.00719 0.11397 0.20713 1.17456 0.81397 0.80953 0.19422 0.89638 0.84413 0.74266 0.12387 0.07786 0.16285 0.51824 0.24678 0.50053 0.18349 0.49639 0.19623 0.51328 0.23060 0.51262 0.22981 0.51099 0.24168 0.49982 0.21068 0.46941 0.14727 0.9811 -2.2996 0.0017 2.5001 -92.9953 -90.5064 -95.9806 6.9167 0.0171 -0.0129 0.1655 2.6543 -2.8198 6.9167 0.0171 -0.0129 289.5304 -16.0220 -0.0170 -6.9115 30.8484 0.1254 49.7926 -0.8160 -0.0035 -0.0209 -7315.2284 -528.3342 -97.6904 340.6603 0.9354 57.0550 -0.0430 0.0041 0.0083 -1518.2897 -1391.5019 -118.6937 -0.2828 -0.0074 7.8172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.019479 0.000000 11.897078 5.072084 0.000000 11.225001 5.197500 2.330661 0.000000 6.054492 2.358484 6.036905 5.171826 0.000000 4.636014 2.994660 7.365738 6.591782 1.420011 0.000000 4.102523 4.395243 8.447100 7.364642 2.428887 1.422392 0.000000 4.114601 2.905996 7.841509 7.454233 2.497979 1.422396 2.458489 0.000000 2.793720 5.392855 9.766309 8.763535 3.730536 2.459539 1.407683 2.843475 0.000000 2.797402 4.263546 9.247385 8.838218 3.770186 2.449118 2.822441 1.410657 2.456795 0.000000 1.822045 5.320474 10.104951 9.403710 4.232640 2.813969 2.425414 2.438314 1.409425 1.407610 0.000000 7.049657 1.269664 4.854352 4.425560 1.400343 2.539977 3.774159 3.067414 4.988716 4.474156 5.251178 0.000000 8.412816 2.430748 3.646465 2.933290 2.413190 3.794881 4.803213 4.532193 6.139575 5.927658 6.594889 1.493437 0.000000 9.536152 2.890733 2.372193 2.449783 3.681388 4.994076 6.104687 5.512146 7.404271 6.922551 7.737838 2.487090 1.361277 0.000000 10.873132 4.370577 1.401742 1.256334 4.879937 6.264619 7.239426 6.918456 8.596592 8.327411 9.058599 3.854637 2.470438 1.480731 0.000000 4.958402 4.912216 8.383806 7.026366 2.647283 2.190680 1.097221 3.455606 2.164685 3.919639 3.417573 4.045079 4.770701 6.125923 7.088241 0.000000 4.978487 2.185668 7.255127 7.180141 2.744409 2.178043 3.445089 1.091052 3.934487 2.181093 3.432735 2.775153 4.261225 5.019500 6.483195 4.355439 0.000000 6.524439 3.231700 6.078145 4.831442 1.023360 2.076602 2.537214 3.379599 3.942252 4.525672 4.733362 2.066061 2.475494 3.835969 4.792919 2.305787 3.749742 0.000000 2.925600 6.430581 10.621400 9.453875 4.605569 3.452659 2.177702 3.936939 1.093482 3.446507 2.179672 5.931764 6.975602 8.282301 9.397365 2.496592 5.027962 4.634634 0.000000 2.927797 4.699857 9.768680 9.579433 4.664891 3.441377 3.916235 2.173289 3.445265 1.093818 2.175458 5.157780 6.646585 7.512471 8.961711 5.013415 2.514287 5.499704 4.346340 0.000000 8.636859 3.398556 4.028096 2.618673 2.612428 4.023309 4.746699 5.029280 6.144863 6.363361 6.819967 2.254734 1.099463 2.122396 2.664964 4.463474 4.969258 2.218016 6.850702 7.197985 0.000000 9.573851 2.600506 2.525688 3.387377 4.080692 5.230523 6.485929 5.466388 7.689013 6.849783 7.827048 2.713222 2.138356 1.094610 2.223354 6.677485 4.781917 4.472025 8.644631 7.293342 3.103179 0.000000 12.769309 6.027572 0.995646 2.407847 6.827014 8.192482 9.203820 8.748332 10.552751 10.158026 10.964671 5.720542 4.414102 3.238771 1.969660 9.054190 8.203669 6.761875 11.365227 10.713603 4.610380 3.511761 0.000000 2.5893176 0.1455899 0.1378396 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5103 LenP2D= 16934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.60D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1125.10705037126 -1124.99036307727 0.116687293994 -1125.31262485669 -0.322261779421 -1125.35484108699 -0.042216230303 -1125.42621421991 -0.071373132918 -1125.43025416141 -0.004039941494 -1125.43071369444 -0.000459533035 -1125.43079641995 -0.000082725506 -1125.43080818782 -0.000011767869 -1125.43084397748 -0.000035789664 -1125.43084261002 0.000001367455 -1125.43084428143 -0.000001671406 -1125.43084425104 0.000000030385 -1125.43084429103 -0.000000039983 -1125.43084429236 -0.000000001331 -1125.43084429238 -0.000000000020 -1125.43084429243 -0.000000000051 -1125.43084429243 0.000000000004 -1125.43084429 18 1.121851923993e+03 -4.545614027596e+03 1.349738530682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85999132e-01 -9.04719961e-01 6.51459202e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046285464 0.007402739 0.000012047 -0.006243118 0.073659416 -0.000023385 0.017763760 0.028346624 0.000065101 0.008423386 -0.072982810 -0.000089186 -0.005795002 0.003067913 -0.000020407 0.019900227 -0.009519722 -0.000008469 0.002945277 -0.000174103 -0.000002757 0.007857335 0.015648641 -0.000015596 -0.002800162 -0.007776678 0.000005444 -0.001820369 0.004007843 -0.000001384 0.022328628 -0.002596146 -0.000005336 0.007979557 -0.071296934 0.000092388 -0.027785088 -0.011293010 -0.000056303 0.023433080 0.013029953 0.000022641 -0.015120159 0.048757511 0.000024870 0.002725828 -0.005029403 0.000001308 -0.002363883 -0.005468813 0.000005742 0.002353439 0.001227243 -0.000004560 -0.001712158 -0.001257055 0.000001611 -0.000845180 0.001166934 -0.000000178 0.003994675 -0.001852806 -0.000000873 -0.003619370 -0.005012188 0.000003616 -0.005315238 -0.002055150 -0.000006335 0.073659416 0.019095321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.44606944477 -1125.44610157678 -0.000032132010 -1125.44609447392 0.000007102856 -1125.44610293456 -0.000008460632 -1125.44610322730 -0.000000292747 -1125.44610326138 -0.000000034079 -1125.44610326745 -0.000000006069 -1125.44610326830 -0.000000000846 -1125.44610326833 -0.000000000038 -1125.44610326832 0.000000000011 -1125.44610326833 -0.000000000005 -1125.44610327 11 1.121058086031e+03 -4.518120487156e+03 1.336403370511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08842 0.92811 1.78202 1.80304 1.80245 0.22888 0.22724 0.22789 0.65991 0.92759 0.91351 0.56690 0.96244 0.97972 1.13252 0.85918 0.97411 0.86253 1.31834 1.03031 1.02667 0.45181 0.21585 0.38476 1.13238 0.85935 0.95631 0.89253 0.99701 1.18155 1.26050 0.21099 0.40891 0.51625 1.13255 0.85915 0.97819 0.85299 1.29614 1.05292 1.02119 0.45217 0.22175 0.37822 1.15916 0.83107 0.82523 0.76049 0.97412 0.98941 1.14972 0.13694 0.16523 0.48034 1.17438 0.81413 0.76615 0.29735 0.81008 0.95207 0.81226 -0.10907 -0.21796 0.20110 1.17434 0.81411 0.74863 0.55141 0.91508 0.91985 0.79049 0.11752 0.14285 0.25956 1.17436 0.81408 0.75436 0.55235 0.93067 0.93215 0.75824 0.04971 0.12964 0.23001 1.17438 0.81411 0.75472 0.51409 0.92262 0.92372 0.77003 0.03660 0.04432 0.22584 1.17439 0.81407 0.75386 0.53593 0.91439 0.93741 0.76291 -0.02108 0.09287 0.23045 1.17449 0.81401 0.74998 0.64747 0.75380 0.94947 0.83198 -0.04271 -0.00873 0.25229 1.17451 0.81414 0.79159 0.21519 0.88952 0.85282 0.75503 0.08399 0.02197 0.16282 1.17445 0.81398 0.76272 0.55448 0.91359 0.94897 0.72898 0.04169 0.12159 0.23806 1.17442 0.81407 0.76442 0.52498 0.89352 0.97107 0.73551 -0.00156 0.12489 0.20878 1.17465 0.81400 0.80885 0.22930 0.87440 0.83734 0.72856 0.11823 0.06702 0.17590 0.51423 0.25617 0.50332 0.18034 0.49635 0.19145 0.51111 0.23094 0.51065 0.23138 0.50848 0.24534 0.50247 0.20570 0.47243 0.14382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N C C C C C C C C C C H H H H H H H H -0.050940 -0.256072 -0.415782 -0.245274 -0.471710 0.499511 -0.433848 -0.325579 -0.180427 -0.195195 -0.122057 0.238410 -0.298505 -0.210101 0.171759 0.229601 0.316337 0.312200 0.257951 0.257968 0.246179 0.291828 0.383746 0.00000 4.50641627e-01 -9.93425194e-01 2.24637995e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1454 -2.5250 0.0006 2.7727 -95.0218 -91.9286 -96.5675 5.5371 -0.0049 -0.0022 -0.5159 2.5774 -2.0615 5.5371 -0.0049 -0.0022 314.6246 -13.9926 -0.0044 -9.7604 23.5655 -0.0331 51.5388 -0.4455 -0.0026 0.0162 -7597.6125 -549.9946 -98.8562 235.9973 -0.7836 52.7613 0.0494 -0.4242 0.0716 -1564.4215 -1435.6719 -121.4024 0.0264 -0.1494 3.9123 0 -1125.4461033 3.333E-9 1.388E-4 -0.3835247,1.916214,-1.5326893,4.1166887,-0.0036457,-0.0016456 C01 [X(C10H8Cl1N1O3)] 0.4506416 -0.9934252 0.0002246 @ 0.000031900 0.000000014 0.000000138 -0.000024393 -0.000218478 -0.000009582 -0.000266743 -0.000432878 0.000062881 -0.000066955 0.000311677 0.000084281 0.000408354 0.000004885 -0.000005834 -0.000377953 0.000119600 0.000000638 0.000185489 -0.000070699 0.000000941 0.000017013 -0.000032264 -0.000000795 -0.000248106 0.000010953 -0.000000409 -0.000083477 0.000181087 -0.000000379 0.000196408 -0.000147370 0.000000205 -0.000167179 0.000211043 0.000015089 0.000064033 0.000020894 0.000001942 -0.000142791 -0.000012342 0.000070368 0.000452554 0.000035459 -0.000221798 0.000003985 0.000008590 -0.000000273 0.000072379 -0.000004145 0.000000797 -0.000083890 -0.000021856 -0.000001802 0.000009462 0.000019829 -0.000000091 0.000005665 -0.000035620 -0.000000011 -0.000015820 0.000002044 0.000000435 -0.000007802 -0.000028736 0.000000929 0.000037867 0.000078315 0.000002332 217.5648999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243245 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.5648999999999 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6405.inp" -scrdir="/scratch/" chk=000243245-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000452 0.000138 0.002075 0.000655 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.329643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.2128866894 174 404 174 58 58 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.019479 0.000000 11.897079 5.072084 0.000000 11.225001 5.197500 2.330661 0.000000 6.054493 2.358484 6.036905 5.171826 0.000000 4.636015 2.994659 7.365738 6.591783 1.420012 0.000000 4.102524 4.395242 8.447100 7.364642 2.428887 1.422392 0.000000 4.114602 2.905995 7.841508 7.454233 2.497980 1.422396 2.458489 0.000000 2.793720 5.392854 9.766310 8.763535 3.730536 2.459539 1.407683 2.843475 0.000000 2.797402 4.263545 9.247385 8.838218 3.770186 2.449118 2.822441 1.410657 2.456795 0.000000 1.822045 5.320474 10.104951 9.403710 4.232640 2.813969 2.425414 2.438315 1.409425 1.407611 0.000000 7.049657 1.269664 4.854352 4.425561 1.400343 2.539976 3.774158 3.067413 4.988715 4.474155 5.251178 0.000000 8.412817 2.430748 3.646465 2.933289 2.413190 3.794881 4.803213 4.532193 6.139575 5.927658 6.594890 1.493438 0.000000 9.536152 2.890733 2.372194 2.449784 3.681388 4.994076 6.104687 5.512145 7.404270 6.922551 7.737838 2.487090 1.361277 0.000000 10.873132 4.370577 1.401743 1.256334 4.879937 6.264619 7.239425 6.918455 8.596591 8.327410 9.058599 3.854637 2.470437 1.480731 0.000000 4.958402 4.912216 8.383807 7.026366 2.647284 2.190681 1.097221 3.455606 2.164685 3.919640 3.417573 4.045079 4.770702 6.125923 7.088240 0.000000 4.978487 2.185667 7.255127 7.180141 2.744410 2.178043 3.445089 1.091052 3.934487 2.181093 3.432736 2.775152 4.261226 5.019500 6.483195 4.355440 0.000000 6.524440 3.231699 6.078145 4.831442 1.023359 2.076603 2.537214 3.379599 3.942252 4.525672 4.733362 2.066060 2.475494 3.835968 4.792919 2.305787 3.749741 0.000000 2.925601 6.430580 10.621400 9.453875 4.605570 3.452660 2.177702 3.936939 1.093482 3.446507 2.179672 5.931764 6.975603 8.282301 9.397364 2.496592 5.027962 4.634635 0.000000 2.927798 4.699857 9.768680 9.579433 4.664892 3.441376 3.916235 2.173289 3.445265 1.093818 2.175459 5.157779 6.646586 7.512470 8.961711 5.013416 2.514287 5.499704 4.346340 0.000000 8.636860 3.398556 4.028096 2.618673 2.612428 4.023309 4.746699 5.029280 6.144864 6.363361 6.819967 2.254735 1.099463 2.122396 2.664964 4.463474 4.969258 2.218016 6.850702 7.197985 0.000000 9.573851 2.600506 2.525689 3.387378 4.080692 5.230523 6.485929 5.466388 7.689012 6.849783 7.827048 2.713222 2.138356 1.094610 2.223354 6.677485 4.781917 4.472025 8.644631 7.293342 3.103179 0.000000 12.769309 6.027572 0.995645 2.407847 6.827013 8.192481 9.203820 8.748331 10.552751 10.158026 10.964670 5.720543 4.414101 3.238772 1.969660 9.054190 8.203669 6.761875 11.365227 10.713603 4.610379 3.511761 0.000000 C10H8ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.5648999999999 AuxInfo=1/0/N:9,10,7,8,13,14,11,6,12,15,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23ClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s2s5;s12;s13;s3s4s14;s7;s8;s5;s9;s10;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5893172 0.1455899 0.1378396 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= 6105 NPrTT= 31214 LenC2= 5103 LenP2D= 16934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.60D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1125.12538231045 -1124.90140116216 0.223981148289 -1125.31119150101 -0.409790338845 -1125.38480947749 -0.073617976482 -1125.44066159020 -0.055852112709 -1125.44544927278 -0.004787682578 -1125.44587828782 -0.000429015043 -1125.44594783880 -0.000069550982 -1125.44596481078 -0.000016971981 -1125.44596699807 -0.000002187285 -1125.44610287278 -0.000135874710 -1125.44610265280 0.000000219972 -1125.44610290626 -0.000000253452 -1125.44610311501 -0.000000208756 -1125.44610315734 -0.000000042328 -1125.44610316013 -0.000000002787 -1125.44610316028 -0.000000000157 -1125.44610316029 -0.000000000004 -1125.44610316030 -0.000000000010 -1125.44610316 19 1.121058108235e+03 -4.518120502751e+03 1.336403404666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594603. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 1.02D+03 2.47D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 1.47D+02 2.91D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 9.36D-01 1.83D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 1.51D-03 4.72D-03. 61 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 2.88D-07 5.44D-05. 13 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 3.14D-11 5.30D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 4.59D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.282 -9.396 126.629 0.002 0.001 51.578 545.425 -41.993 302.129 0.001 0.012 73.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.500S 2018-01-21T05:30:39.000+01:00 -100.70978 -18.82481 -18.77995 -18.75941 -14.07178 -10.05400 -10.03180 -9.97946 -9.97677 -9.95324 -9.94821 -9.93773 -9.93636 -9.93185 -9.92505 -9.18878 -7.01455 -7.00082 -7.00044 -1.02889 -0.97328 -0.94888 -0.88989 -0.81838 -0.77285 -0.75535 -0.70592 -0.69439 -0.64613 -0.60090 -0.58482 -0.54711 -0.53207 -0.50532 -0.49675 -0.45045 -0.44012 -0.42929 -0.42584 -0.41517 -0.41089 -0.40549 -0.40151 -0.39103 -0.36555 -0.36285 -0.35326 -0.34726 -0.33577 -0.32033 -0.29112 -0.27558 -0.27468 -0.26743 -0.25241 -0.25015 -0.22933 -0.21336 -0.13380 -0.06293 -0.05789 -0.02131 -0.02062 0.02584 0.02640 0.02936 0.08195 0.08434 0.10307 0.11394 0.12795 0.13574 0.14058 0.14595 0.15693 0.17600 0.18494 0.20329 0.20958 0.21894 0.23861 0.25349 0.25604 0.26880 0.27738 0.28716 0.29052 0.29323 0.31136 0.31484 0.32326 0.32750 0.33942 0.34207 0.35176 0.35823 0.36239 0.37363 0.38247 0.38491 0.38968 0.39148 0.40824 0.42302 0.43573 0.44357 0.44558 0.47253 0.47797 0.48392 0.51602 0.53185 0.55092 0.56736 0.57797 0.59308 0.59915 0.61099 0.61486 0.63036 0.67114 0.68217 0.71511 0.72837 0.73687 0.75222 0.75642 0.76337 0.77024 0.77995 0.81818 0.82917 0.85101 0.88269 0.89870 0.90437 0.93716 0.93817 0.95876 0.99311 1.00521 1.02492 1.05700 1.09456 1.12061 1.16950 1.25725 1.27579 1.29787 1.34730 1.38541 1.44771 1.54841 1.68391 1.71092 5.86823 5.89990 5.90292 8.80071 22.23791 22.30097 22.42651 22.50211 22.53289 22.54829 22.60046 22.66985 22.68423 22.74907 31.47846 41.43914 41.51770 41.54070 217.70252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N C C C C C C C C C C H H H H H H H H -0.050933 -0.256083 -0.415783 -0.245276 -0.471719 0.499534 -0.433839 -0.325602 -0.180426 -0.195188 -0.122072 0.238428 -0.298504 -0.210098 0.171760 0.229600 0.316335 0.312200 0.257952 0.257967 0.246176 0.291827 0.383745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C C C C C -0.050933 -0.256083 -0.032039 -0.245276 -0.159519 0.499534 -0.204239 -0.009267 0.077526 0.062778 -0.122072 0.238428 -0.052328 0.081730 0.171760 0.00000 4.58399991e-01 9.89860852e-01 7.67557459e-05 3.18281636e+02 -9.39631439e+00 1.26628733e+02 1.59965730e-03 6.66169388e-04 5.15777371e+01 -4.5668 -1.9384 -0.0025 -0.0019 -0.0019 7.5161 28.4062 46.0923 55.5653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4034 45.8976 55.5617 72.7570 122.2028 140.0912 160.5729 210.9096 212.0940 249.3784 292.2256 343.5967 353.7904 400.3193 410.9252 494.1952 507.4547 574.3603 578.4989 621.7945 643.7290 646.9989 652.1542 705.6055 730.3505 742.6880 815.0216 828.7024 847.8727 910.0818 921.8330 939.7940 968.9923 983.7331 993.2808 996.0769 1058.8838 1073.9202 1116.2220 1149.5672 1184.8507 1219.6702 1257.3721 1290.8950 1311.4508 1328.5639 1364.7543 1402.1001 1477.4217 1500.5945 1586.9685 1600.1914 1605.6645 1629.7898 1661.0520 3109.7567 3121.6549 3166.3434 3170.6483 3173.6092 3198.4194 3520.1511 3522.3672 10.0764 6.4157 8.7602 7.4607 6.0694 9.6884 3.6823 3.6127 9.6194 8.0311 10.8693 4.7562 5.3788 9.1147 3.0061 4.8308 2.6375 1.6194 6.0015 7.0062 1.2003 6.7236 1.9925 3.5013 8.5535 6.7448 1.3930 5.4927 1.4169 2.1757 5.5730 1.3609 4.2251 1.3191 4.1996 1.0882 2.2065 2.6688 1.3327 2.0544 1.1148 1.4538 2.2458 1.3168 1.5933 2.4942 4.7309 4.5689 2.4072 2.2808 9.6171 5.1635 4.2132 8.6804 6.1818 1.0921 1.0905 1.0914 1.0927 1.0953 1.0954 1.0641 1.0765 0.0048 0.0080 0.0159 0.0233 0.0534 0.1120 0.0559 0.0947 0.2550 0.2943 0.5469 0.3308 0.3967 0.8606 0.2991 0.6951 0.4002 0.3148 1.1834 1.5960 0.2931 1.6583 0.4993 1.0271 2.6882 2.1920 0.5452 2.2225 0.6001 1.0617 2.7902 0.7082 2.3374 0.7521 2.4412 0.6361 1.4576 1.8135 0.9784 1.5996 0.9221 1.2742 2.0920 1.2929 1.6146 2.5938 5.1917 5.2921 3.0958 3.0260 14.2703 7.7900 6.3998 13.5849 10.0491 6.2225 6.2609 6.4471 6.4722 6.4997 6.6023 7.7691 7.8691 0.0529 0.9648 0.2844 5.9660 4.5394 4.2836 0.0009 0.2581 1.1507 2.3702 1.0819 0.0180 2.1611 47.0394 0.0050 18.8567 51.4249 61.8934 39.6754 3.8887 62.9732 21.1396 69.9124 3.1314 37.1577 23.1079 39.6960 0.8554 66.0596 2.3116 6.5227 1.1474 10.1068 4.8255 44.8599 63.1001 441.0384 62.9098 18.8541 9.4756 0.3086 38.2320 2.0604 5.8151 31.2778 189.0241 104.2344 15.6299 78.2888 278.7126 100.3844 30.1767 52.9075 240.4911 69.2553 2.6385 11.0136 2.0439 2.4610 2.6981 8.4308 67.5569 16.5954 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.28 0.00 0.00 0.37 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 0.48 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 0.39 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 0.00 0.33 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 -0.21 -0.02 0.20 0.00 0.01 -0.23 0.00 0.13 0.30 0.00 -0.23 0.17 0.00 0.03 -0.21 0.00 0.02 -0.14 0.00 0.10 -0.09 0.00 -0.06 -0.11 0.00 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