Gaussian 09 GINC-KIMIK2070 CBGUSER 000045079 EM64L-G09RevD.01 10-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 204.4405999999999 0 1 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12525.inp" -scrdir="/scratch/" chk=000045079.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 8 9 10 5 6 7 8 12 13 9 14 15 10 16 17 18 19 20 21 11 22 23 1.7799 1.7798 1.7331 1.4624 1.4625 1.4625 1.5208 1.0961 1.0985 1.5209 1.0935 1.0979 1.5 1.0942 1.0988 1.0946 1.0906 1.0946 1.0903 1.3385 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 4 4 4 8 8 12 4 4 4 9 9 14 4 4 4 10 10 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 7 10 10 22 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 11 11 22 23 23 110.4607 110.4549 110.4565 110.0003 110.9713 111.0693 107.3836 109.8565 107.4593 109.9973 111.6318 111.4637 104.9886 110.5189 108.0396 112.5543 112.1825 110.7287 104.1652 110.4035 106.4672 110.2905 107.7391 103.5101 111.8729 113.7477 109.2095 110.2809 107.7501 103.6251 111.8566 113.8081 109.0557 116.0065 119.7542 124.1891 121.7514 121.0196 117.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 3 3 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 12 13 8 12 13 9 14 15 9 14 15 10 16 17 10 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 11 3 11 3 11 22 23 22 23 -56.4243 -175.11 65.4182 -178.924 62.3903 -57.0815 178.5791 62.4504 -58.4724 -58.9221 -175.0508 64.0264 -59.9948 -177.0924 64.1167 177.5031 60.4055 -58.3854 -179.3291 -59.4307 64.8998 -58.4621 61.4363 -174.2332 58.1098 178.0082 -57.6613 -179.3256 -59.4306 64.7272 -59.091 60.804 -175.0382 57.1725 177.0675 -58.7747 -64.8452 117.7436 56.9221 -120.4891 170.8638 -6.5474 1.4065 -178.78 178.7264 -1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 5253 NPrTT= 24574 LenC2= 4708 LenP2D= 15125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00313 0.00422 0.00512 0.00812 0.00919 0.01159 0.01993 0.02900 0.03031 0.04205 0.04435 0.05140 0.05269 0.05494 0.05584 0.05765 0.05849 0.05954 0.06562 0.09402 0.09570 0.10490 0.12588 0.12836 0.13370 0.14246 0.15869 0.15904 0.16011 0.16040 0.16279 0.17369 0.19345 0.22079 0.22728 0.23140 0.23600 0.24703 0.25179 0.25745 0.27751 0.28322 0.30358 0.30469 0.30701 0.32713 0.33787 0.33888 0.33916 0.34129 0.34313 0.34368 0.34529 0.34631 0.34799 0.35020 0.35376 0.35531 0.37311 0.38478 0.43963 0.58228 RFO step: Lambda=-2.02623048D-08. 1 2 0.00042982 0.00000012 0.00000020 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.58845 3.58905 3.48560 2.77207 2.77287 2.76618 2.91293 2.09270 2.09388 2.91230 2.09090 2.09559 2.87475 2.09113 2.10706 2.07655 2.07917 2.07840 2.07766 2.55136 2.06500 2.07120 2.09716 2.06728 2.08654 1.95260 1.91314 1.92890 1.89516 1.90341 1.86841 1.95328 1.90943 1.93530 1.90176 1.89857 1.86302 2.01559 1.88688 1.94237 1.89485 1.84957 1.86906 1.90619 1.84987 1.83952 1.96213 1.96423 1.93392 1.90547 1.84690 1.84799 1.96346 1.96518 1.92719 1.99045 2.07534 2.21737 2.14184 2.08667 2.05467 -1.61221 2.56769 0.51241 1.80039 -0.30289 -2.35818 1.83375 -0.27577 -2.32602 -1.58183 2.59183 0.54158 -1.16026 2.99706 0.94910 2.25065 0.12479 -1.92318 -3.12793 -1.07981 1.11870 -1.01421 1.03391 -3.05077 1.01605 3.06417 -1.02051 3.12647 -1.11195 1.07930 -1.04275 1.00202 -3.08992 0.98207 3.02684 -1.06510 -1.08489 2.06542 1.03669 -2.09618 3.03938 -0.09349 -0.01535 3.12947 3.11715 -0.02122 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00002 0.00000 -0.00021 -0.00023 -0.00023 -0.00004 -0.00006 -0.00005 0.00008 0.00006 0.00005 -0.00010 -0.00012 -0.00013 -0.00011 -0.00009 -0.00012 0.00006 0.00009 0.00006 -0.00005 -0.00005 -0.00008 -0.00005 -0.00004 -0.00008 -0.00006 -0.00006 -0.00009 -0.00014 -0.00013 -0.00019 -0.00015 -0.00014 -0.00020 -0.00013 -0.00012 -0.00018 0.00004 -0.00007 0.00000 -0.00012 0.00002 -0.00009 -0.00004 -0.00003 0.00008 0.00009 -0.00003 -0.00007 0.00001 -0.00001 0.00002 0.00010 0.00009 0.00002 -0.00002 0.00006 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00009 0.00008 0.00001 0.00028 -0.00001 -0.00011 -0.00007 -0.00004 -0.00007 0.00023 0.00008 -0.00021 0.00005 -0.00013 -0.00003 0.00006 -0.00009 -0.00005 -0.00005 0.00006 0.00008 -0.00006 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00004 0.00002 0.00008 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00006 0.00005 0.00009 0.00001 0.00016 -0.00064 -0.00072 -0.00057 -0.00066 -0.00092 -0.00081 0.00010 -0.00017 -0.00006 0.00030 0.00040 0.00039 -0.00044 -0.00034 -0.00036 0.00002 0.00001 0.00004 0.00013 0.00013 0.00015 -0.00001 -0.00001 0.00001 -0.00029 -0.00034 -0.00025 -0.00001 -0.00006 0.00003 -0.00009 -0.00014 -0.00005 -0.00012 -0.00006 -0.00025 -0.00019 -0.00015 -0.00009 0.00004 -0.00010 -0.00002 -0.00016 -0.00009 -0.00013 -0.00004 -0.00002 0.00001 0.00010 0.00009 0.00003 0.00000 0.00007 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00007 0.00006 0.00001 0.00029 -0.00002 -0.00009 -0.00006 -0.00007 -0.00007 0.00019 0.00007 -0.00019 0.00010 -0.00014 -0.00003 0.00004 -0.00012 -0.00001 -0.00004 0.00005 0.00010 -0.00006 0.00001 0.00006 0.00004 -0.00004 -0.00001 -0.00004 -0.00004 0.00006 0.00006 -0.00006 0.00001 0.00002 0.00004 -0.00006 0.00003 -0.00008 0.00005 -0.00012 -0.00022 -0.00007 -0.00068 -0.00078 -0.00062 -0.00057 -0.00087 -0.00076 0.00000 -0.00030 -0.00019 0.00019 0.00031 0.00027 -0.00038 -0.00026 -0.00030 -0.00004 -0.00004 -0.00005 0.00008 0.00008 0.00007 -0.00007 -0.00007 -0.00008 -0.00044 -0.00047 -0.00045 -0.00016 -0.00020 -0.00018 -0.00022 -0.00026 -0.00023 -0.00008 -0.00014 -0.00025 -0.00030 -0.00013 -0.00018 -0.00001 -0.00013 0.00005 -0.00007 3.58836 3.58892 3.48556 2.77206 2.77289 2.76628 2.91302 2.09273 2.09388 2.91237 2.09093 2.09558 2.87475 2.09110 2.10704 2.07655 2.07915 2.07838 2.07768 2.55138 2.06499 2.07120 2.09723 2.06734 2.08655 1.95289 1.91312 1.92881 1.89510 1.90335 1.86834 1.95347 1.90949 1.93511 1.90186 1.89843 1.86299 2.01563 1.88676 1.94235 1.89480 1.84962 1.86916 1.90613 1.84989 1.83958 1.96218 1.96419 1.93390 1.90543 1.84686 1.84805 1.96352 1.96512 1.92720 1.99047 2.07537 2.21731 2.14187 2.08659 2.05472 -1.61233 2.56747 0.51234 1.79971 -0.30367 -2.35880 1.83318 -0.27664 -2.32678 -1.58183 2.59153 0.54139 -1.16007 2.99737 0.94936 2.25027 0.12453 -1.92347 -3.12797 -1.07985 1.11865 -1.01413 1.03399 -3.05070 1.01597 3.06410 -1.02059 3.12603 -1.11242 1.07886 -1.04292 1.00182 -3.09009 0.98185 3.02658 -1.06533 -1.08497 2.06528 1.03645 -2.09648 3.03925 -0.09368 -0.01536 3.12933 3.11720 -0.02130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.001446 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.369110e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 8 9 10 5 6 7 8 12 13 9 14 15 10 16 17 18 19 20 21 11 22 23 1.8989 1.8992 1.8445 1.4669 1.4673 1.4638 1.5415 1.1074 1.108 1.5411 1.1065 1.1089 1.5213 1.1066 1.115 1.0989 1.1003 1.0998 1.0995 1.3501 1.0928 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 4 4 4 8 8 12 4 4 4 9 9 14 4 4 4 10 10 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 7 10 10 22 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 11 11 22 23 23 120.1586 118.4467 119.55 111.8758 109.6147 110.5176 108.5844 109.0576 107.052 111.9149 109.4021 110.8846 108.963 108.7803 106.7433 115.4848 108.1101 111.2894 108.5668 105.9726 107.0893 109.2165 105.99 105.3967 112.422 112.5419 110.8053 109.1754 105.8194 105.8822 112.4978 112.5964 110.4197 114.0442 118.9081 127.0458 122.7183 119.5576 117.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 3 3 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 12 13 8 12 13 9 14 15 9 14 15 10 16 17 10 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 11 3 11 3 11 22 23 22 -92.3731 147.118 29.3587 103.1546 -17.3544 -135.1136 105.0662 -15.8007 -133.2711 -90.6323 148.5007 31.0304 -66.478 171.7189 54.3793 128.9529 7.1498 -110.1898 -179.2173 -61.8686 64.0966 -58.1101 59.2387 -174.7962 58.2151 175.5638 -58.471 179.1335 -63.7099 61.8395 -59.7453 57.4113 -177.0393 56.2685 173.4251 -61.0255 -62.1598 118.3399 59.398 -120.1023 174.1435 -5.3568 -0.8795 179.3052 178.5993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.4405999999999 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901477 0.000000 6.011199 6.502493 0.000000 4.027864 4.027726 3.227868 0.000000 2.712601 5.113308 3.801501 1.462418 0.000000 4.480442 2.712397 4.533783 1.462481 2.402662 0.000000 5.113694 4.496569 2.744712 1.462468 2.402568 2.402642 0.000000 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0.22846 0.22758 0.87729 0.73503 0.90861 0.88008 0.64808 0.93796 0.74381 1.22407 0.97373 1.01184 1.08086 0.92048 1.78371 1.80297 1.80214 0.22873 0.22749 0.22756 0.68303 0.92411 0.91377 0.54400 0.97519 0.94529 0.74382 1.22404 0.97438 1.01004 1.08690 0.93281 1.80286 1.80107 1.78488 0.22687 0.22763 0.22823 0.93009 0.90008 0.70192 0.92557 0.93755 0.56733 1.15936 0.83086 0.83252 0.74661 0.90437 0.90389 1.22267 0.03917 0.03906 0.36612 1.17428 0.81417 0.73446 0.59960 0.92834 0.80389 0.92878 0.15620 -0.01308 0.16677 1.17427 0.81417 0.73392 0.59973 0.81007 0.91027 0.94462 0.04227 0.07712 0.18344 1.17424 0.81412 0.73258 0.64209 0.87427 0.88392 0.92037 0.05331 0.11524 0.19270 1.17430 0.81410 0.72890 0.79280 0.91617 0.77858 0.96210 0.19131 0.07241 0.25240 1.17430 0.81409 0.72788 0.79989 0.74013 0.94224 0.97444 0.06171 0.17316 0.28125 1.17447 0.81389 0.76124 0.49545 0.94469 0.81628 0.79962 0.02125 0.25916 -0.12811 1.17437 0.81420 0.75162 0.57325 0.94129 0.77233 0.92833 0.18531 0.25693 0.19489 0.51546 0.21650 0.51720 0.28061 0.52007 0.23570 0.51710 0.27654 0.51792 0.24165 0.51634 0.27021 0.51127 0.20542 0.51928 0.20080 0.51098 0.20488 0.51975 0.20333 0.51254 0.23988 0.51434 0.24598 0.6562 1.3527 -1.4516 2.0899 -96.1221 -97.4479 -86.6884 4.2571 -4.3152 -2.4206 -2.7027 -4.0284 6.7311 4.2571 -4.3152 -2.4206 88.9382 67.1331 -21.8373 -1.8555 -7.3577 -10.4664 10.3931 7.0181 -3.9139 -3.6670 -2658.6856 -2310.6537 -355.2207 148.4007 -89.5732 73.3835 -35.0806 -72.3316 -39.5967 -806.9950 -482.8062 -418.1160 -16.4159 -26.1587 22.8037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.4405999999999 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.058880 0.000000 5.569631 5.459936 0.000000 4.160581 4.160864 3.306001 0.000000 2.812272 5.120597 4.069859 1.466918 0.000000 5.047050 2.811575 4.058069 1.467341 2.543171 0.000000 5.066538 5.011180 2.828943 1.463799 2.517980 2.532667 0.000000 1.898927 5.443532 3.884655 2.492582 1.541459 3.394984 3.469909 0.000000 5.539997 1.899241 3.729338 2.493221 3.510176 1.541121 3.368699 3.764431 0.000000 5.072077 5.910925 1.844499 2.524517 3.173589 3.714334 1.521255 3.551514 4.112948 0.000000 5.333727 7.249804 2.762725 3.612091 3.886829 4.934910 2.571336 4.188899 5.437189 1.350120 0.000000 2.945471 6.111017 4.342319 2.113966 1.107408 3.399364 2.571516 2.165758 4.468899 3.055375 3.401901 0.000000 2.953963 5.085609 5.087608 2.125788 1.108033 2.666910 3.337897 2.172375 3.779291 4.220817 4.935163 1.781496 0.000000 4.825454 2.965548 5.004568 2.110926 2.600974 1.106457 3.393267 3.456550 2.169684 4.594103 5.722495 3.530385 2.258791 0.000000 6.023525 2.930672 4.514676 2.131427 3.352883 1.108939 2.667208 4.403197 2.169147 4.028722 5.224850 4.006652 3.431791 1.777906 0.000000 6.057076 4.599631 3.005000 2.091469 3.425975 2.545499 1.106579 4.355788 3.196165 2.147265 3.258124 3.619766 4.107375 3.553593 2.300032 0.000000 5.292168 5.846238 3.772709 2.138024 2.788108 3.216235 1.115007 3.981974 4.319727 2.119192 2.643379 2.446530 3.467238 3.881851 3.177317 1.786874 0.000000 2.441936 5.874297 3.142322 2.804789 2.208111 3.883998 3.373298 1.098864 4.060323 2.983624 3.492171 2.528901 3.105392 4.208697 4.821927 4.266868 3.963668 0.000000 2.434317 4.792045 4.133319 2.824236 2.210654 3.264141 4.008207 1.100251 3.285550 4.193466 5.023342 3.102202 2.534215 3.209109 4.361867 4.707076 4.682833 1.810229 0.000000 4.933961 2.440417 3.799450 2.821096 3.437512 2.209496 3.879465 3.253459 1.099840 4.376229 5.626710 4.475231 3.703068 2.524202 3.103572 3.956199 4.846299 3.575447 2.533954 0.000000 6.094776 2.441062 3.048786 2.808111 4.017013 2.210417 3.215664 4.222097 1.099452 3.714514 5.058493 4.833736 4.512084 3.105428 2.546611 2.834222 4.263753 4.241732 3.878912 1.806162 0.000000 5.760931 7.959905 2.916556 4.524608 4.726375 5.818778 3.565854 4.736468 6.126364 2.147512 1.092752 4.271782 5.807201 6.624129 6.167341 4.166443 3.732382 3.857295 5.535484 6.210600 5.655714 0.000000 5.466831 7.772379 3.786375 3.879618 3.990152 5.245569 2.819455 4.550790 6.008542 2.117556 1.096030 3.251541 4.923672 5.929003 5.441958 3.569508 2.432116 4.029847 5.493436 6.259713 5.746339 1.873432 0.000000 0.6060217 0.4058398 0.2874660 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= 152 152 152 152 152 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 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 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 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= 5253 NPrTT= 24574 LenC2= 4733 LenP2D= 15109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.64D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1707.90058817570 -1707.94346788163 -0.042879705935 -1708.07756680832 -0.134098926683 -1708.07121469131 0.006352117007 -1708.09814422412 -0.026929532808 -1708.10311646746 -0.004972243347 -1708.10316520251 -0.000048735044 -1708.10316824223 -0.000003039717 -1708.10336125664 -0.000193014419 -1708.10336144520 -0.000000188557 -1708.10336142224 0.000000022957 -1708.10336154286 -0.000000120612 -1708.10336154852 -0.000000005668 -1708.10336154929 -0.000000000766 -1708.10336154929 0.000000000000 -1708.10336155 15 1.703485622676e+03 -5.813869929614e+03 1.516442582415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58173136e-01 5.32198302e-01 -5.71099318e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022555465 -0.036775713 -0.009566540 -0.043579510 -0.003491504 -0.007600647 0.005134697 0.006868555 0.040559703 -0.001289256 0.000754017 0.009748883 0.000574312 -0.008623430 0.009833821 -0.008421083 0.011945456 0.011297964 0.009762681 0.009084154 0.007448065 -0.015300185 0.014698937 0.007875840 0.021212121 0.009674414 0.004157425 -0.006144674 -0.006805495 -0.033523931 0.011130045 -0.000731798 -0.006844697 0.004542323 0.003455533 0.000888651 0.000274968 -0.003646937 -0.013188956 0.000607471 -0.006085700 0.001825751 -0.004071376 -0.001263460 -0.013412307 -0.008626202 0.002788657 0.003768517 0.003621906 -0.000451915 -0.013294740 0.000483154 0.003592219 0.003603339 -0.005534322 0.003622766 -0.000699532 0.003318336 -0.001602202 0.003606512 0.005754080 0.003407263 -0.001532819 0.006113482 0.001688442 0.000899735 -0.002118433 -0.002102259 -0.005850035 0.043579510 0.011984320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1708.13173371592 -1708.13174798941 -0.000014273493 -1708.13174796216 0.000000027255 -1708.13174802602 -0.000000063861 -1708.13174803444 -0.000000008419 -1708.13174803631 -0.000000001870 -1708.13174803638 -0.000000000071 -1708.13174803638 0.000000000001 -1708.13174804 8 1.702548079801e+03 -5.804466292261e+03 1.512491788091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 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 -100.713538 -100.684976 -100.684900 -14.021493 -9.984513 -9.966218 -9.955100 -9.954739 -9.950909 -9.949743 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-0.05008 -0.09741 0.03265 0.00735 0.24026 -0.04277 -0.03544 -0.02000 -0.04937 -0.07765 0.01261 -0.09346 0.00343 0.00680 0.00092 0.05137 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22405 0.97390 1.01250 1.07950 0.92976 1.80112 1.78387 1.80246 0.22799 0.22926 0.22788 0.89675 0.67794 0.91348 0.94896 0.61216 0.99108 0.74383 1.22405 0.97389 1.01251 1.07946 0.92970 1.78332 1.80165 1.80247 0.22930 0.22795 0.22788 0.67098 0.90345 0.91365 0.60068 0.96177 0.99061 0.74383 1.22402 0.97454 1.01074 1.08528 0.94091 1.80160 1.80008 1.78574 0.22728 0.22806 0.22876 0.90951 0.88318 0.70523 0.93916 0.94340 0.64595 1.15909 0.83138 0.80414 0.66580 0.91324 0.91279 1.26065 0.04164 0.03726 0.46756 1.17434 0.81427 0.73604 0.60866 0.95332 0.79427 0.88456 0.19738 0.06417 0.09026 1.17435 0.81426 0.73689 0.60865 0.78707 0.95255 0.89044 0.07422 0.19241 0.09895 1.17431 0.81421 0.73350 0.66171 0.86900 0.88294 0.89307 0.12726 0.16289 0.14331 1.17454 0.81402 0.74221 0.76276 0.94930 0.69354 0.92229 0.26896 0.10731 0.13358 1.17455 0.81402 0.74308 0.75449 0.68578 0.95341 0.92480 0.10315 0.26541 0.14120 1.17469 0.81387 0.77339 0.47790 0.94824 0.79469 0.73191 -0.02356 0.21788 -0.08335 1.17440 0.81428 0.75281 0.58685 0.92238 0.77585 0.92899 0.10115 0.26222 0.25484 0.51237 0.25577 0.51246 0.25639 0.51239 0.25659 0.51241 0.25675 0.50982 0.24800 0.50971 0.26571 0.51022 0.20342 0.51215 0.22812 0.51162 0.22816 0.51003 0.21448 0.50695 0.23845 0.50768 0.25876 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 Cl Cl N C C C C C C C H H H H H H H H H H H H -0.076463 -0.077144 -0.077285 -0.093561 -0.317267 -0.329804 -0.462201 -0.568524 -0.559893 0.174336 -0.573775 0.231867 0.231143 0.231023 0.230839 0.242180 0.224574 0.286365 0.259726 0.260219 0.275488 0.254599 0.233557 0.00000 8.52700879e-01 4.82086180e-01 -1.03799510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1673 1.2253 -2.6383 3.6276 -95.8123 -101.2670 -86.1507 6.9076 -0.9770 -0.8239 -1.4023 -6.8570 8.2593 6.9076 -0.9770 -0.8239 142.4390 49.0981 -60.5583 9.6362 -13.0305 -33.5365 22.5851 3.7404 -32.2827 4.1609 -2556.9225 -2093.2239 -525.2400 289.9549 83.7051 213.4860 25.4036 34.9535 -2.3543 -769.1853 -489.5539 -416.9790 -9.1214 14.9540 67.1445 0 -1708.131748 7.33E-9 1.466E-5 -1.0425714,-5.0980413,6.1406127,5.1356388,-0.7263647,-0.6125373 C01 [X(C7H12Cl3N1)] 0.8527009 0.4820862 -1.0379951 @ -0.000006076 0.000002733 -0.000006482 0.000019316 0.000001866 0.000009579 0.000007114 -0.000004179 -0.000003551 -0.000019647 -0.000028323 -0.000030129 -0.000015326 0.000006399 0.000015913 -0.000015151 -0.000001981 0.000014176 0.000055105 0.000045638 -0.000024829 0.000007804 -0.000028367 0.000021756 -0.000020300 0.000015076 0.000021365 -0.000025609 0.000001823 -0.000007256 0.000024803 -0.000002687 -0.000005153 -0.000002726 -0.000002860 -0.000004529 -0.000002542 0.000004027 -0.000001863 -0.000007062 0.000002320 -0.000003083 0.000005677 0.000003332 0.000010595 -0.000001419 -0.000009689 0.000015155 -0.000010328 -0.000001862 0.000000292 -0.000001216 -0.000003386 -0.000004793 0.000005638 0.000003512 -0.000005438 -0.000002295 0.000008802 0.000002521 0.000012694 0.000005141 0.000006576 0.000000094 -0.000007254 -0.000009736 -0.000008550 -0.000010081 -0.000011086 204.4405999999999 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000045079 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.4405999999999 0 1 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23053.inp" -scrdir="/scratch/" chk=000045079-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000286 0.000065 0.072058 0.016560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.997748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.2947040286 158 348 158 56 56 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 0 204.4405999999999 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.058879 0.000000 5.569630 5.459936 0.000000 4.160580 4.160864 3.306001 0.000000 2.812271 5.120597 4.069859 1.466918 0.000000 5.047050 2.811575 4.058069 1.467341 2.543171 0.000000 5.066538 5.011180 2.828943 1.463799 2.517981 2.532666 0.000000 1.898927 5.443532 3.884655 2.492582 1.541458 3.394984 3.469909 0.000000 5.539997 1.899241 3.729339 2.493222 3.510176 1.541122 3.368699 3.764431 0.000000 5.072076 5.910925 1.844499 2.524517 3.173590 3.714334 1.521255 3.551514 4.112949 0.000000 5.333726 7.249804 2.762725 3.612090 3.886829 4.934910 2.571337 4.188899 5.437189 1.350120 0.000000 2.945470 6.111017 4.342319 2.113965 1.107408 3.399363 2.571516 2.165758 4.468899 3.055375 3.401900 0.000000 2.953962 5.085609 5.087608 2.125788 1.108033 2.666911 3.337897 2.172374 3.779291 4.220817 4.935163 1.781495 0.000000 4.825454 2.965547 5.004569 2.110926 2.600974 1.106458 3.393267 3.456549 2.169685 4.594103 5.722494 3.530384 2.258791 0.000000 6.023525 2.930672 4.514677 2.131427 3.352883 1.108939 2.667208 4.403197 2.169148 4.028721 5.224849 4.006652 3.431791 1.777907 0.000000 6.057076 4.599631 3.005000 2.091469 3.425975 2.545499 1.106578 4.355788 3.196165 2.147265 3.258124 3.619766 4.107376 3.553593 2.300032 0.000000 5.292168 5.846238 3.772710 2.138024 2.788109 3.216235 1.115008 3.981974 4.319728 2.119192 2.643379 2.446530 3.467238 3.881851 3.177317 1.786874 0.000000 2.441936 5.874297 3.142322 2.804789 2.208111 3.883997 3.373299 1.098863 4.060323 2.983624 3.492171 2.528901 3.105391 4.208696 4.821926 4.266868 3.963668 0.000000 2.434317 4.792045 4.133320 2.824236 2.210654 3.264141 4.008207 1.100251 3.285550 4.193466 5.023342 3.102202 2.534215 3.209109 4.361868 4.707076 4.682834 1.810229 0.000000 4.933961 2.440417 3.799451 2.821096 3.437512 2.209496 3.879465 3.253458 1.099840 4.376229 5.626710 4.475231 3.703068 2.524202 3.103573 3.956199 4.846299 3.575446 2.533954 0.000000 6.094776 2.441062 3.048786 2.808112 4.017013 2.210417 3.215663 4.222097 1.099452 3.714513 5.058493 4.833736 4.512084 3.105428 2.546611 2.834221 4.263753 4.241732 3.878912 1.806163 0.000000 5.760930 7.959905 2.916556 4.524607 4.726375 5.818777 3.565854 4.736467 6.126364 2.147512 1.092752 4.271782 5.807200 6.624128 6.167341 4.166442 3.732382 3.857295 5.535484 6.210599 5.655713 0.000000 5.466830 7.772378 3.786375 3.879617 3.990152 5.245568 2.819455 4.550790 6.008542 2.117556 1.096030 3.251540 4.923671 5.929002 5.441957 3.569507 2.432115 4.029847 5.493435 6.259713 5.746338 1.873432 0.000000 C7H12Cl3N 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 0 204.4405999999999 AuxInfo=1/0/N:11,8,9,5,6,7,10,1,2,3,4/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23ClClClNCCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6060218 0.4058398 0.2874661 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= 5253 NPrTT= 24574 LenC2= 4733 LenP2D= 15109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.64D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1707.94777937582 -1707.96852946405 -0.020750088230 -1708.10426162086 -0.135732156811 -1708.11055535450 -0.006293733637 -1708.13074061104 -0.020185256540 -1708.13154781666 -0.000807205624 -1708.13164005007 -0.000092233410 -1708.13165392931 -0.000013879236 -1708.13160003531 0.000053893998 -1708.13160020179 -0.000000166483 -1708.13160017878 0.000000023011 -1708.13160032270 -0.000000143922 -1708.13160032512 -0.000000002416 -1708.13160032594 -0.000000000826 -1708.13160032595 -0.000000000002 -1708.13160032597 -0.000000000022 -1708.13160033 16 1.702548733692e+03 -5.804467793350e+03 1.512492755303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912321. 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= 12561 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= 7.93D-15 1.39D-09 XBig12= 2.01D+02 6.99D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.93D-15 1.39D-09 XBig12= 4.12D+01 2.41D+00. 69 vectors produced by pass 2 Test12= 7.93D-15 1.39D-09 XBig12= 2.61D-01 8.38D-02. 69 vectors produced by pass 3 Test12= 7.93D-15 1.39D-09 XBig12= 1.73D-04 1.58D-03. 39 vectors produced by pass 4 Test12= 7.93D-15 1.39D-09 XBig12= 1.90D-08 1.74D-05. 3 vectors produced by pass 5 Test12= 7.93D-15 1.39D-09 XBig12= 2.49D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.39D-09 XBig12= 4.76D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.680 -6.201 102.012 -8.180 1.565 91.153 240.323 -10.415 152.652 -23.197 1.365 153.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.500S 2017-05-10T20:34:10.000+02:00 -100.71346 -100.68499 -100.68490 -14.02145 -9.98450 -9.96621 -9.95510 -9.95475 -9.95090 -9.94974 -9.92736 -9.19240 -9.16361 -9.16351 -7.01778 -7.00477 -7.00427 -6.98913 -6.98903 -6.97592 -6.97584 -6.97567 -6.97559 -0.87249 -0.80190 -0.77109 -0.76341 -0.71399 -0.68903 -0.67397 -0.61751 -0.57348 -0.54882 -0.51246 -0.47107 -0.46809 -0.43540 -0.43289 -0.41715 -0.41026 -0.39435 -0.37574 -0.36564 -0.35932 -0.35258 -0.34566 -0.33716 -0.32694 -0.31379 -0.28028 -0.25727 -0.25302 -0.25178 -0.25025 -0.24537 -0.19046 -0.05968 -0.03336 -0.02930 -0.02092 0.06216 0.06694 0.08536 0.08993 0.09619 0.10645 0.11260 0.11624 0.12468 0.14028 0.15143 0.15958 0.17644 0.18166 0.18372 0.19398 0.20422 0.21602 0.22968 0.24547 0.25261 0.26704 0.28087 0.29346 0.30198 0.31976 0.34096 0.34884 0.35250 0.37081 0.38806 0.38941 0.39480 0.39970 0.43546 0.44648 0.46252 0.49004 0.51135 0.54687 0.58061 0.62475 0.64728 0.67040 0.68799 0.69951 0.70782 0.71441 0.72572 0.73608 0.77284 0.78179 0.80568 0.83496 0.85076 0.89122 0.89695 0.91468 0.92933 0.97552 0.98328 1.02549 1.03394 1.06387 1.08443 1.09866 1.10615 1.12810 1.15011 1.17638 1.19968 1.23763 1.36633 1.39767 1.43073 5.87924 5.89831 5.90738 5.90758 5.90775 5.91021 5.92133 5.92870 5.93049 8.63633 8.68168 8.77568 22.33547 22.45409 22.49513 22.55053 22.60843 22.62349 22.65174 31.48315 217.50599 217.55814 217.67197 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 Cl Cl N C C C C C C C H H H H H H H H H H H H -0.076447 -0.077085 -0.077407 -0.093546 -0.317359 -0.329912 -0.462215 -0.568446 -0.559742 0.174429 -0.573719 0.231891 0.231158 0.231030 0.230861 0.242183 0.224534 0.286327 0.259732 0.260150 0.275438 0.254596 0.233550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl N C C C C C C C -0.076447 -0.077085 -0.077407 -0.093546 0.145689 0.131979 0.004502 -0.022386 -0.024154 0.174429 -0.085573 0.00000 -5.04710827e-01 8.59928695e-01 1.02006140e+00 1.44680187e+02 -6.20074705e+00 1.02011843e+02 -8.18039359e+00 1.56481178e+00 9.11533959e+01 -15.2916 -10.8716 -3.0619 -0.0024 -0.0013 0.0016 30.6944 37.0937 45.6181 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 30.5982 37.0834 45.5257 50.1128 68.0335 82.4032 106.8424 157.1453 196.5641 217.7962 257.0070 318.7788 360.7029 373.1384 416.7543 451.7712 551.7858 582.2942 657.0062 658.7309 690.5156 764.1094 771.0237 835.1529 904.8248 928.4194 959.5747 993.6142 1002.7845 1041.1548 1046.6845 1103.1532 1119.6017 1138.8979 1204.9208 1239.7029 1250.3254 1255.2029 1279.4185 1310.4388 1341.4832 1362.2025 1366.1222 1371.8959 1406.4415 1434.8168 1445.4574 1452.0102 1460.4858 1467.7942 1650.5840 2906.6425 2971.5328 2974.2974 3028.2074 3038.2856 3044.0549 3061.7100 3064.2141 3110.6062 3151.6669 3154.1135 3225.9437 4.9542 7.4076 6.3388 9.7272 2.5579 2.4192 3.4530 5.6079 4.6205 7.5439 3.9962 5.5347 2.7785 2.7411 2.7622 3.1705 4.6983 4.4903 5.4404 5.5700 1.1120 1.1240 1.1482 3.6930 1.8930 1.3276 2.0901 1.4994 1.5308 3.7331 3.7800 1.6394 1.5092 1.8686 1.7383 1.2205 1.1530 1.6426 1.1753 1.2720 1.4543 1.3732 1.3573 1.3041 1.1624 1.0831 1.0875 1.0846 1.0858 1.0960 5.8974 1.0679 1.0613 1.0599 1.0921 1.1026 1.1017 1.0570 1.0566 1.0637 1.1122 1.1123 1.1140 0.0027 0.0060 0.0077 0.0144 0.0070 0.0097 0.0232 0.0816 0.1052 0.2108 0.1555 0.3314 0.2130 0.2249 0.2827 0.3813 0.8428 0.8970 1.3836 1.4240 0.3124 0.3866 0.4021 1.5176 0.9131 0.6742 1.1339 0.8722 0.9070 2.3842 2.4399 1.1754 1.1146 1.4280 1.4870 1.1052 1.0620 1.5247 1.1335 1.2870 1.5420 1.5013 1.4925 1.4461 1.3548 1.3138 1.3388 1.3473 1.3646 1.3912 9.4664 5.3158 5.5214 5.5244 5.9006 5.9971 6.0145 5.8378 5.8454 6.0642 6.5091 6.5198 6.8303 0.8688 1.6412 0.2093 0.8127 0.5157 2.5328 0.2344 2.7924 5.2247 6.0214 0.6939 8.6440 1.1158 16.7482 2.9070 5.3112 20.9034 32.0097 46.5679 124.7735 4.0545 3.2472 12.2015 5.8139 3.8887 79.6722 10.0004 4.4473 14.3367 1.9230 1.6708 49.6234 61.5784 36.9272 23.4886 16.2395 10.0036 18.3619 3.6615 24.7325 25.7367 8.5718 11.9516 3.3153 12.0311 12.5269 9.6496 1.6739 7.1199 24.9511 45.9899 71.5704 27.9659 44.2592 6.7340 14.5310 26.1013 12.3017 19.8826 1.7783 11.3076 19.2565 2.5597 17 17 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.05 0.00 0.10 0.08 0.10 -0.13 -0.09 -0.07 0.02 -0.05 -0.10 -0.04 0.01 -0.04 -0.01 -0.13 -0.06 0.12 -0.04 -0.06 -0.02 -0.05 -0.03 0.11 0.10 0.04 0.06 0.00 0.03 0.12 0.08 0.16 -0.03 0.11 -0.09 -0.12 0.02 0.03 -0.10 -0.19 -0.27 -0.03 -0.33 0.10 0.16 -0.08 -0.17 0.23 0.00 0.00 0.05 -0.05 -0.10 -0.03 -0.14 0.02 0.17 0.24 -0.10 0.13 0.15 0.23 0.06 0.10 0.22 0.23 0.13 0.22 0.20 -0.13 -0.06 -0.08 -0.19 0.01 -0.15 0.03 -0.02 -0.03 0.10 -0.03 -0.06 0.14 -0.01 -0.05 0.03 0.00 0.05 0.12 0.00 0.12 -0.04 -0.03 -0.01 0.02 0.02 0.00 0.14 0.06 0.06 0.24 0.17 -0.11 0.25 -0.17 -0.16 0.19 0.15 -0.12 0.01 -0.03 -0.03 -0.03 0.03 0.08 0.08 -0.08 0.12 0.15 0.04 0.12 -0.11 -0.16 0.21 -0.05 0.11 -0.07 0.11 -0.02 0.11 0.03 0.07 0.03 0.26 0.21 0.15 0.31 0.22 0.03 0.20 -0.08 0.05 -0.08 0.01 -0.17 -0.14 -0.03 0.09 0.05 0.08 0.13 0.01 0.01 0.11 0.12 0.08 0.00 0.04 0.03 0.07 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