Gaussian 09 GINC-KIMIK2027 CBGUSER 000064830 EM64L-G09RevD.01 30-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 185.56609999999995 0 1 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21244.inp" -scrdir="/scratch/" chk=000064830.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064830 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 8 9 13 12 5 8 14 15 6 7 10 16 11 17 12 18 10 11 19 20 21 22 23 1.7889 1.3611 1.4268 1.1606 1.4913 1.5402 1.0995 1.0988 1.3948 1.3948 1.395 1.0868 1.3948 1.0869 1.469 1.0953 1.395 1.3948 1.0866 1.0846 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 8 8 14 4 4 6 5 5 10 5 5 11 1 1 1 4 4 12 2 2 10 6 6 9 7 7 9 2 2 2 21 21 22 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 13 8 14 15 14 15 15 6 7 7 10 16 16 11 17 17 4 12 18 12 18 18 10 11 11 9 19 19 9 20 20 21 22 23 22 23 23 117.0671 113.5874 109.0852 108.9918 110.2382 109.476 105.1097 120.0302 119.9703 119.9994 120.0067 120.7143 119.2789 119.9991 120.8372 119.1621 110.0405 107.1433 106.8727 112.1709 110.3686 110.0579 119.9654 120.0359 119.9987 119.9892 119.6698 120.341 120.0068 116.1677 123.8254 111.5503 111.5553 107.1722 112.2666 106.9729 106.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 3 3 12 12 8 8 2 2 -1 -2 180.1715 estimate D2E/DX2|estimate D2E/DX2 180.2255 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 13 13 9 9 9 8 8 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 2 2 11 11 2 2 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 10 11 21 22 23 6 7 6 7 6 7 1 12 18 1 12 18 1 12 18 10 16 10 16 11 17 11 17 9 19 9 19 9 20 9 20 6 19 6 19 7 20 7 20 179.9969 -0.0293 63.2565 -63.1874 -179.9649 -89.9654 90.0025 146.6344 -33.3977 32.3802 -147.652 177.4387 -63.3878 59.7291 -59.7935 59.3801 -177.503 55.3613 174.5348 -62.3483 179.9789 0.1073 0.011 -179.8606 -179.9679 0.4864 0.0 -179.5457 -0.0054 -179.9813 179.868 -0.1078 -0.0166 -179.9081 179.5367 -0.3547 179.9627 -0.0617 -0.0112 179.9645 -179.9516 -0.0689 0.0222 179.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 26408 LenC2= 4783 LenP2D= 16270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.38D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00867 0.01333 0.01632 0.02141 0.02155 0.02155 0.02157 0.02157 0.02157 0.02161 0.02165 0.02203 0.04285 0.04386 0.05452 0.06926 0.07678 0.08194 0.08923 0.09850 0.10715 0.12674 0.13840 0.15067 0.15999 0.16000 0.16003 0.16011 0.16113 0.16433 0.17368 0.21996 0.22178 0.22869 0.23917 0.23975 0.24591 0.24793 0.25016 0.27972 0.32540 0.33707 0.33787 0.33859 0.34167 0.34203 0.34249 0.34375 0.35155 0.35185 0.35239 0.35757 0.36285 0.41095 0.42209 0.43881 0.46113 0.46534 0.46836 0.47921 0.57233 1.22588 RFO step: Lambda=-7.74672671D-07. 1 2 0.00117954 0.00000061 0.00000094 0.00000086 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 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 3.62098 2.64769 2.77159 2.25470 2.87733 2.93166 2.08542 2.08644 2.68722 2.67423 2.65565 2.07356 2.66882 2.07207 2.76966 2.08197 2.68106 2.67823 2.06734 2.06645 2.09222 2.09202 2.07759 2.05298 1.93889 1.94894 1.93595 1.89283 1.86570 1.87835 2.10272 2.11613 2.06412 2.11482 2.08846 2.07983 2.11920 2.08711 2.07687 1.90706 1.87780 1.81288 1.98703 1.94354 1.92606 2.01167 2.17668 2.09483 2.08997 2.12324 2.06997 2.08344 2.08477 2.11498 1.94213 1.94163 1.83341 1.91456 1.91505 1.91555 3.12905 3.12736 3.13389 -0.01165 1.07603 -1.06457 -3.13603 -1.54345 1.57501 2.62417 -0.54055 0.52908 -2.63565 3.01291 -1.17064 1.02037 -1.12211 0.97753 -3.11465 0.89859 2.99823 -1.09394 3.12013 -0.03502 0.00099 3.12903 -3.11985 0.01957 -0.00089 3.13853 -0.00212 3.13432 -3.13023 0.00622 0.00192 -3.14059 -3.13751 0.00316 3.14098 0.00437 0.00314 -3.13347 -3.14049 0.00204 -0.00302 3.13951 0.00023 -0.00024 -0.00018 0.00034 0.00017 -0.00016 0.00009 0.00009 0.00008 0.00019 0.00012 0.00005 0.00012 0.00003 0.00007 0.00007 0.00006 0.00012 0.00005 0.00011 0.00004 0.00004 0.00011 -0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00006 0.00004 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00007 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00020 -0.00026 -0.00011 0.00034 -0.00021 0.00008 0.00003 0.00005 0.00014 0.00018 -0.00002 0.00019 -0.00002 0.00008 -0.00001 -0.00004 0.00009 0.00006 0.00008 -0.00003 -0.00003 0.00013 0.00007 0.00030 -0.00007 -0.00004 0.00013 0.00008 -0.00040 0.00006 0.00000 -0.00005 0.00003 0.00003 -0.00006 -0.00004 0.00008 -0.00004 0.00021 -0.00008 0.00008 0.00004 -0.00022 0.00001 0.00013 -0.00005 -0.00008 0.00006 -0.00019 0.00012 0.00008 -0.00035 0.00027 0.00002 0.00003 -0.00014 0.00040 -0.00017 -0.00017 -0.00014 0.00075 -0.00008 -0.00005 0.00040 -0.00016 0.00012 0.00029 0.00045 -0.00003 0.00012 0.00055 0.00071 0.00056 0.00063 0.00047 0.00076 0.00083 0.00067 0.00039 0.00046 0.00030 0.00016 0.00018 0.00001 0.00003 -0.00013 0.00002 0.00003 0.00018 -0.00006 0.00002 -0.00008 0.00000 -0.00002 0.00001 -0.00017 -0.00014 0.00010 0.00002 0.00007 -0.00001 -0.00006 -0.00009 -0.00003 -0.00006 0.00122 -0.00025 -0.00011 0.00030 0.00022 -0.00057 0.00016 0.00024 0.00009 0.00022 0.00007 0.00014 0.00011 0.00010 0.00001 0.00017 0.00014 0.00016 0.00008 0.00021 0.00010 0.00009 0.00020 -0.00007 -0.00024 -0.00019 -0.00018 0.00043 0.00027 -0.00005 0.00008 -0.00007 0.00000 -0.00002 0.00021 -0.00020 0.00000 0.00013 -0.00013 -0.00034 -0.00026 -0.00059 0.00042 0.00058 0.00005 0.00002 0.00000 -0.00002 0.00005 -0.00027 0.00021 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00031 -0.00022 -0.00003 -0.00003 0.00032 -0.00071 -0.00027 -0.00029 0.00036 0.00066 0.00051 0.00085 0.00100 0.00060 0.00075 0.00092 0.00107 -0.00134 -0.00163 -0.00075 -0.00144 -0.00173 -0.00085 -0.00115 -0.00144 -0.00056 0.00040 0.00022 0.00026 0.00008 -0.00041 -0.00063 -0.00026 -0.00048 -0.00015 -0.00020 0.00003 -0.00002 0.00014 0.00001 0.00037 0.00024 0.00001 0.00006 0.00003 0.00008 0.00000 0.00013 -0.00003 0.00010 0.00144 -0.00045 -0.00037 0.00019 0.00056 -0.00078 0.00025 0.00027 0.00014 0.00037 0.00026 0.00012 0.00030 0.00007 0.00009 0.00016 0.00010 0.00025 0.00014 0.00029 0.00007 0.00006 0.00033 -0.00001 0.00006 -0.00026 -0.00022 0.00056 0.00035 -0.00045 0.00014 -0.00007 -0.00006 0.00002 0.00024 -0.00025 -0.00004 0.00021 -0.00018 -0.00012 -0.00034 -0.00051 0.00045 0.00035 0.00005 0.00015 -0.00005 -0.00011 0.00012 -0.00045 0.00034 0.00007 -0.00039 0.00032 0.00001 0.00001 0.00018 0.00018 -0.00020 -0.00020 0.00017 0.00005 -0.00035 -0.00035 0.00076 0.00050 0.00063 0.00114 0.00145 0.00057 0.00088 0.00147 0.00178 -0.00078 -0.00100 -0.00028 -0.00069 -0.00091 -0.00019 -0.00076 -0.00098 -0.00026 0.00057 0.00041 0.00027 0.00011 -0.00053 -0.00061 -0.00023 -0.00031 -0.00021 -0.00018 -0.00005 -0.00003 0.00013 0.00002 0.00020 0.00010 0.00010 0.00008 0.00010 0.00007 -0.00006 0.00004 -0.00006 0.00005 3.62241 2.64725 2.77122 2.25489 2.87789 2.93088 2.08566 2.08670 2.68736 2.67460 2.65591 2.07367 2.66911 2.07214 2.76975 2.08213 2.68116 2.67848 2.06748 2.06674 2.09229 2.09208 2.07792 2.05297 1.93895 1.94868 1.93573 1.89339 1.86605 1.87789 2.10285 2.11605 2.06406 2.11483 2.08869 2.07958 2.11916 2.08733 2.07670 1.90693 1.87746 1.81237 1.98748 1.94389 1.92612 2.01182 2.17663 2.09472 2.09008 2.12278 2.07031 2.08350 2.08438 2.11530 1.94214 1.94164 1.83359 1.91474 1.91485 1.91535 3.12922 3.12740 3.13354 -0.01200 1.07679 -1.06406 -3.13540 -1.54230 1.57646 2.62474 -0.53968 0.53055 -2.63387 3.01213 -1.17164 1.02010 -1.12279 0.97662 -3.11483 0.89783 2.99725 -1.09420 3.12069 -0.03461 0.00126 3.12914 -3.12038 0.01896 -0.00112 3.13822 -0.00233 3.13414 -3.13028 0.00619 0.00205 -3.14057 -3.13731 0.00326 3.14108 0.00445 0.00323 -3.13340 -3.14055 0.00208 -0.00308 3.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000068 0.006116 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.449387e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 8 9 13 12 5 8 14 15 6 7 10 16 11 17 12 18 10 11 19 20 21 22 23 1.9161 1.4011 1.4667 1.1931 1.5226 1.5514 1.1036 1.1041 1.422 1.4151 1.4053 1.0973 1.4123 1.0965 1.4656 1.1017 1.4188 1.4173 1.094 1.0935 1.1072 1.107 1.0994 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 5 5 5 8 8 14 4 4 6 5 5 10 5 5 11 1 1 1 4 4 12 2 2 10 6 6 9 7 7 9 2 2 2 21 21 22 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 13 8 14 15 14 15 15 6 7 7 10 16 16 11 17 17 4 12 18 12 18 18 10 11 11 9 19 19 9 20 20 21 22 23 22 23 23 117.6272 111.09 111.666 110.922 108.4513 106.8966 107.6214 120.4768 121.245 118.2653 121.1702 119.6597 119.1656 121.421 119.5828 118.9961 109.2663 107.59 103.8704 113.8486 111.3565 110.3553 115.2602 124.7145 120.025 119.7462 121.6525 118.6006 119.372 119.4486 121.1794 111.2756 111.2473 105.0466 109.696 109.7244 109.753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A38 3 12 8 2 -1 179.2815 -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 13 13 9 9 9 8 8 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 2 2 11 11 2 2 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 10 11 21 22 23 6 7 6 7 6 7 1 12 18 1 12 18 1 12 18 10 16 10 16 11 17 11 17 9 19 9 19 9 20 9 20 6 19 6 19 7 20 7 179.5588 -0.6675 61.6519 -60.9951 -179.6813 -88.4329 90.2414 150.3541 -30.9715 30.314 -151.0116 172.6268 -67.0727 58.4629 -64.2922 56.0083 -178.456 51.4855 171.786 -62.6784 178.7701 -2.0063 0.0569 179.2805 -178.754 1.1215 -0.0512 179.8243 -0.1217 179.5835 -179.3491 0.3561 0.1101 -179.9427 -179.7661 0.1811 179.9648 0.2506 0.1796 -179.5346 -179.9369 0.1169 -0.1733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.147389 0.000000 3.588803 6.660890 0.000000 2.731478 5.642231 3.515639 0.000000 4.104187 4.150884 3.825206 1.491347 0.000000 4.903039 3.658391 4.891971 2.500358 1.394841 0.000000 4.939096 3.658868 3.663730 2.499577 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22403 0.97414 1.01149 1.08705 0.92502 1.78423 1.80193 1.80210 0.22877 0.22734 0.22725 0.68907 0.91362 0.91682 0.54650 0.92948 0.92493 1.13221 0.85947 0.93955 0.87979 1.06240 1.13992 1.27158 0.22976 0.28630 0.43379 1.16039 0.82961 0.95124 0.74060 0.81919 1.08814 0.82605 0.20519 0.15351 0.20698 1.17422 0.81413 0.72319 0.67943 0.87324 0.93404 0.89025 0.07171 0.22635 0.15585 1.17429 0.81400 0.75185 0.35839 0.89164 0.89784 0.84088 -0.13323 -0.14829 0.05405 1.17436 0.81402 0.75232 0.53704 0.91706 0.90022 0.81510 0.09530 0.19107 0.20338 1.17436 0.81394 0.75243 0.55513 0.92146 0.89199 0.81717 0.11460 0.13528 0.23004 1.17438 0.81399 0.72943 0.74853 0.78355 0.86005 0.97189 0.03967 0.14472 0.22135 1.17439 0.81400 0.77939 0.26354 0.78086 0.93390 0.85518 -0.00735 -0.05485 0.11437 1.17430 0.81409 0.74915 0.52346 0.92240 0.89074 0.83751 0.08332 0.13817 0.22089 1.17426 0.81407 0.74776 0.51563 0.92413 0.90444 0.83647 0.06721 0.17811 0.22209 1.17459 0.81381 0.78283 0.26965 0.80021 0.94855 0.79394 0.20297 0.07492 0.19858 1.17427 0.81430 0.74880 0.68053 0.93565 0.79000 0.94282 0.21124 0.09455 0.17363 0.51256 0.23785 0.51295 0.24112 0.52038 0.23658 0.51927 0.23309 0.50810 0.16291 0.51521 0.23107 0.51950 0.22527 0.51649 0.25921 0.51626 0.25611 0.51620 0.23141 2.7446 -1.5497 0.8416 3.2623 -85.8598 -85.2542 -81.7458 14.5418 2.1349 5.2143 -1.5732 -0.9676 2.5408 14.5418 2.1349 5.2143 157.6016 -13.8546 -4.8553 58.1096 23.1993 9.2817 20.3470 4.7870 -0.8106 -0.3131 -3987.3913 -742.8644 -232.0967 57.5641 40.3199 -36.4579 16.8923 9.2591 -4.4975 -804.8603 -706.3093 -150.1060 12.9867 -16.7588 -33.4569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.326007 0.000000 3.723587 6.836801 0.000000 2.835493 5.764867 3.570254 0.000000 4.224687 4.243107 3.900769 1.522618 0.000000 4.995201 3.681268 4.982618 2.556718 1.422014 0.000000 5.125663 3.759207 3.757241 2.560526 1.415141 2.435296 0.000000 1.916137 6.468032 2.658661 1.551368 2.534771 3.369231 3.390763 0.000000 6.959601 1.401099 5.659486 4.367697 2.845289 2.442590 2.442660 5.118463 0.000000 6.332784 2.381696 5.763322 3.854711 2.462855 1.405309 2.819867 4.600681 1.418758 0.000000 6.444032 2.496675 4.740166 3.864527 2.465958 2.825190 1.412276 4.623443 1.417258 2.456371 0.000000 2.741732 6.549657 1.193134 2.528538 3.094745 4.133303 3.356715 1.465643 5.268271 5.111799 4.508055 0.000000 9.204958 1.466663 7.224199 6.647049 5.151227 4.894695 4.302719 7.324709 2.453568 3.726584 2.891488 7.157076 0.000000 3.023319 6.283906 3.595831 1.103554 2.185614 3.430422 2.735893 2.169857 4.893284 4.614259 4.127197 2.745894 6.994894 0.000000 2.877605 6.230401 4.554372 1.104095 2.176702 2.709800 3.426023 2.149753 4.874616 4.095022 4.611251 3.433915 7.254684 1.781729 0.000000 4.788687 4.544866 5.493400 2.760940 2.184127 1.097279 3.432704 3.442317 3.433142 2.163764 3.922396 4.499148 5.854615 3.751124 2.503991 0.000000 5.025837 4.655790 3.315802 2.768312 2.176464 3.432587 1.096491 3.474723 3.431929 3.916334 2.167518 3.131580 4.954444 2.540398 3.759269 4.344425 0.000000 2.428488 6.312008 3.216416 2.205770 2.792583 3.167072 3.803877 1.101731 5.044780 4.334162 4.829114 2.117846 7.296577 3.097530 2.518444 3.043151 4.138446 0.000000 7.072493 2.558786 6.709469 4.742835 3.462250 2.187521 3.913616 5.419886 2.166951 1.093990 3.437507 6.026478 4.022542 5.572370 4.813696 2.514291 5.010021 4.993057 0.000000 7.214603 2.789688 5.069788 4.729730 3.447954 3.918584 2.169986 5.424552 2.192971 3.454923 1.093517 5.072713 2.590022 4.819315 5.553399 5.015804 2.481431 5.715214 4.348171 0.000000 9.312510 2.134319 7.389376 6.649937 5.207046 5.129965 4.230525 7.492761 2.780291 4.100208 2.878832 7.327509 1.107155 6.841194 7.259555 6.129026 4.749331 7.611820 4.523256 2.382192 0.000000 9.015491 2.133887 6.654416 6.634689 5.200131 5.121134 4.226869 7.117007 2.775173 4.092330 2.878009 6.745633 1.107050 6.961243 7.368191 6.122580 4.746536 7.103230 4.517278 2.388533 1.810395 0.000000 10.191144 2.048661 8.237489 7.641636 6.128516 5.713955 5.367567 8.303706 3.327563 4.429983 3.962763 8.169226 1.099411 8.038014 8.190788 6.593444 6.050198 8.196162 4.484472 3.683840 1.804470 1.804700 0.000000 1.7701871 0.2880833 0.2614752 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= 152 152 153 154 154 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 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= 26408 LenC2= 4754 LenP2D= 16081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.48D-04 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= 151 151 151 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -976.081381871726 -975.654742680608 0.426639191118 -976.231592422965 -0.576849742357 -976.258062730483 -0.026470307518 -976.274689576373 -0.016626845889 -976.277814063551 -0.003124487178 -976.277958292703 -0.000144229152 -976.277967241462 -0.000008948759 -976.277968292394 -0.000001050932 -976.278026230997 -0.000057938603 -976.278026332514 -0.000000101517 -976.278026244780 0.000000087734 -976.278026410266 -0.000000165486 -976.278026430068 -0.000000019802 -976.278026430516 -0.000000000448 -976.278026430581 -0.000000000064 -976.278026430596 -0.000000000016 -976.278026431 17 9.732678332859e+02 -3.906374950041e+03 1.151295427942e+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= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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. 1.07980877e+00 -6.09688922e-01 3.31099582e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.041452360 -0.013077957 0.008578206 0.022824190 -0.018787517 -0.017794102 0.004085379 0.071123129 -0.002958852 -0.004183112 -0.006672179 0.011511050 -0.013180396 0.001422801 0.002222509 0.007425407 -0.003296530 -0.005836596 0.003386424 0.003073532 0.001554820 0.028114756 0.011176414 -0.002134837 -0.005793583 0.009719250 0.007050620 0.003729528 -0.015165664 -0.010405531 -0.013758594 0.013607966 0.012301359 0.000206736 -0.067309828 -0.000717627 0.018617484 0.009092863 -0.000590111 -0.005949266 0.004073096 0.001183476 -0.005736553 -0.004017361 -0.003794319 -0.003158284 -0.005460065 -0.001435332 -0.004306691 0.003271567 0.002860241 0.002184956 -0.000600476 -0.004393879 0.005509961 -0.001923855 -0.002550800 0.006220743 0.002920747 -0.000224372 -0.003466327 0.003398123 0.007728041 -0.005462824 0.007091584 0.001271033 0.004142427 -0.003659641 -0.003424998 0.071123129 0.015317020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.294328352490 -976.294485408401 -0.000157055911 -976.294458725136 0.000026683265 -976.294491747726 -0.000033022590 -976.294493019343 -0.000001271617 -976.294581926935 -0.000088907591 -976.294581981374 -0.000000054440 -976.294581956951 0.000000024424 -976.294582102593 -0.000000145642 -976.294582117856 -0.000000015263 -976.294582120416 -0.000000002560 -976.294582120441 -0.000000000024 -976.294582120477 -0.000000000036 -976.294582120 13 9.723498899668e+02 -3.870771739225e+03 1.134102694006e+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= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706588 -18.802615 -14.033859 -10.013863 -9.976547 -9.966372 -9.958851 -9.936314 -9.927401 -9.921226 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0.31376 -0.17613 0.57454 0.03155 -0.19656 0.34409 0.00746 -0.06745 1.08323 0.78553 1.70053 -1.05231 -0.82609 0.17175 0.47973 1.51446 -0.25112 0.27049 0.27322 0.05806 -0.34211 -0.00697 -0.00164 -0.01457 -0.04367 -0.02827 -0.01890 -0.12197 0.03542 -0.00208 -0.00606 -0.00385 -0.02542 -0.05094 -0.05809 0.00461 -0.01064 -0.00878 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22400 0.97444 1.01176 1.08790 0.92814 1.78349 1.80071 1.80262 0.22941 0.22787 0.22762 0.67182 0.89300 0.91863 0.59457 0.93744 0.96474 1.13233 0.85936 0.94581 0.90133 1.02754 1.13628 1.26454 0.23445 0.31663 0.44612 1.16047 0.82957 0.95762 0.76257 0.80622 1.06638 0.82369 0.21553 0.15972 0.22072 1.17427 0.81416 0.72432 0.69267 0.86009 0.93147 0.88253 0.06987 0.24056 0.15237 1.17435 0.81406 0.74946 0.40134 0.87442 0.88638 0.83415 -0.12106 -0.14261 0.05827 1.17440 0.81405 0.75202 0.55325 0.90914 0.89202 0.80820 0.08786 0.18803 0.20128 1.17440 0.81399 0.75218 0.57066 0.90938 0.88458 0.81388 0.09713 0.12406 0.22948 1.17453 0.81396 0.73261 0.75182 0.73178 0.84721 0.96733 0.08845 0.11635 0.19613 1.17449 0.81403 0.77763 0.32192 0.76341 0.91912 0.84189 -0.01727 -0.03729 0.11771 1.17435 0.81410 0.75011 0.54336 0.91559 0.88081 0.83049 0.08460 0.13705 0.21786 1.17431 0.81412 0.74665 0.52863 0.90960 0.89650 0.83177 0.06271 0.17701 0.21418 1.17464 0.81386 0.78808 0.28433 0.79022 0.94045 0.78134 0.20362 0.05837 0.20568 1.17435 0.81432 0.74857 0.68888 0.90515 0.78738 0.94242 0.19153 0.10379 0.18156 0.50998 0.23823 0.50965 0.24258 0.51573 0.24929 0.51439 0.24631 0.50449 0.17615 0.51115 0.23566 0.51512 0.23939 0.51161 0.26562 0.51141 0.26301 0.51281 0.23929 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 N C C C C C C C C C C H H H H H H H H H H -0.022003 -0.264394 -0.002473 -0.542317 0.471241 -0.380250 -0.369755 -0.420183 0.324360 -0.348320 -0.355486 -0.040592 -0.537940 0.251797 0.247764 0.234977 0.239297 0.319358 0.253190 0.245489 0.222771 0.225577 0.247893 0.00000 1.35747973e+00 -5.16710514e-01 3.25889351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4504 -1.3133 0.8283 3.7837 -87.1862 -85.5409 -82.1231 14.4602 1.2228 4.9890 -2.2361 -0.5908 2.8269 14.4602 1.2228 4.9890 192.2520 -9.3621 -2.7676 62.1966 27.0778 10.4580 22.6658 6.8023 -0.2808 0.7720 -4207.0471 -765.6043 -242.2562 31.3943 -1.2425 -66.0036 10.1283 -13.3182 -8.4607 -852.7190 -746.3484 -155.6787 8.7394 -23.0776 -45.1057 0 -976.2945821 8.887E-9 1.15E-4 -1.6624972,-0.4392621,2.1017593,10.7508019,0.9091156,3.7092019 C01 [X(C10H10Cl1N1O1)] 1.3574797 -0.5167105 0.3258894 @ -0.000218696 -0.000078207 0.000020709 -0.000134636 0.000113667 0.000135542 -0.000004266 0.000336340 -0.000013656 -0.000283394 0.000145069 -0.000204451 0.000035466 -0.000102472 -0.000063196 -0.000076533 -0.000013208 -0.000001746 -0.000039516 0.000089798 0.000089971 0.000364428 -0.000044199 0.000172844 0.000306690 -0.000005701 -0.000120580 0.000100478 0.000041944 0.000007707 0.000046641 -0.000006064 -0.000001147 -0.000010444 -0.000273240 -0.000035975 -0.000205273 -0.000184628 -0.000055573 0.000002276 0.000002356 0.000097807 -0.000000289 -0.000094311 0.000053338 0.000013331 -0.000050989 -0.000031899 0.000000760 0.000050671 0.000001684 -0.000013964 -0.000017015 -0.000074602 -0.000013167 -0.000070446 -0.000020377 0.000019489 0.000106470 0.000050134 0.000012491 0.000007393 0.000040502 -0.000008756 0.000035193 -0.000016752 0.000106884 0.000011580 -0.000030287 185.56609999999995 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000064830 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8176.inp" -scrdir="/scratch/" chk=000064830-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 000064830 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000124 0.014435 0.003909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.772006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.0245968003 158 364 158 51 51 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 0 185.56609999999995 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.326006 0.000000 3.723586 6.836800 0.000000 2.835493 5.764867 3.570253 0.000000 4.224688 4.243107 3.900769 1.522618 0.000000 4.995201 3.681268 4.982617 2.556718 1.422014 0.000000 5.125663 3.759207 3.757241 2.560526 1.415141 2.435296 0.000000 1.916137 6.468032 2.658660 1.551368 2.534772 3.369231 3.390764 0.000000 6.959601 1.401099 5.659486 4.367697 2.845289 2.442590 2.442661 5.118464 0.000000 6.332784 2.381696 5.763322 3.854710 2.462855 1.405309 2.819867 4.600682 1.418757 0.000000 6.444031 2.496674 4.740165 3.864526 2.465957 2.825190 1.412276 4.623443 1.417259 2.456371 0.000000 2.741731 6.549656 1.193133 2.528538 3.094745 4.133303 3.356715 1.465644 5.268271 5.111799 4.508055 0.000000 9.204958 1.466663 7.224199 6.647049 5.151227 4.894696 4.302719 7.324710 2.453569 3.726583 2.891489 7.157077 0.000000 3.023319 6.283905 3.595831 1.103554 2.185615 3.430422 2.735893 2.169857 4.893285 4.614259 4.127197 2.745894 6.994894 0.000000 2.877605 6.230400 4.554372 1.104095 2.176702 2.709799 3.426023 2.149753 4.874616 4.095022 4.611250 3.433915 7.254684 1.781730 0.000000 4.788686 4.544866 5.493399 2.760940 2.184127 1.097279 3.432704 3.442317 3.433141 2.163764 3.922396 4.499147 5.854616 3.751124 2.503990 0.000000 5.025837 4.655790 3.315802 2.768312 2.176463 3.432586 1.096490 3.474723 3.431929 3.916334 2.167518 3.131579 4.954444 2.540398 3.759268 4.344424 0.000000 2.428487 6.312008 3.216416 2.205770 2.792583 3.167072 3.803877 1.101731 5.044780 4.334163 4.829114 2.117846 7.296578 3.097530 2.518443 3.043151 4.138446 0.000000 7.072493 2.558786 6.709469 4.742835 3.462251 2.187521 3.913617 5.419887 2.166951 1.093990 3.437508 6.026478 4.022543 5.572370 4.813696 2.514292 5.010021 4.993058 0.000000 7.214603 2.789688 5.069788 4.729730 3.447954 3.918585 2.169986 5.424553 2.192971 3.454923 1.093518 5.072713 2.590023 4.819316 5.553399 5.015804 2.481431 5.715215 4.348172 0.000000 9.312510 2.134319 7.389376 6.649938 5.207046 5.129966 4.230525 7.492762 2.780291 4.100209 2.878833 7.327509 1.107156 6.841195 7.259556 6.129026 4.749332 7.611821 4.523256 2.382192 0.000000 9.015490 2.133887 6.654415 6.634688 5.200130 5.121135 4.226869 7.117007 2.775173 4.092330 2.878009 6.745633 1.107050 6.961243 7.368191 6.122580 4.746536 7.103230 4.517278 2.388533 1.810395 0.000000 10.191144 2.048662 8.237489 7.641636 6.128516 5.713956 5.367568 8.303706 3.327563 4.429983 3.962764 8.169226 1.099412 8.038014 8.190788 6.593445 6.050199 8.196162 4.484472 3.683840 1.804470 1.804701 0.000000 C10H10ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:13,6,7,10,11,4,12,5,8,9,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,8.3,10.3,12.1/rA:23ClON1CC3C3C3CC3C3C3C2CHHHHHHHHHH/rB:;;;s4;s5;s5;s1s4;s2;s6s9;s7s9;s3s8;s2;s4;s4;s6;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7701873 0.2880833 0.2614752 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= 26408 LenC2= 4754 LenP2D= 16081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.48D-04 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -976.116308914277 -976.109913142381 0.006395771896 -976.197317498990 -0.087404356609 -975.979480721409 0.217836777580 -976.279938023455 -0.300457302046 -976.293679096217 -0.013741072762 -976.294566635141 -0.000887538924 -976.294651285191 -0.000084650050 -976.294657049271 -0.000005764080 -976.294593991538 0.000063057733 -976.294591664736 0.000002326802 -976.294594344629 -0.000002679893 -976.294594334791 0.000000009838 -976.294594402229 -0.000000067439 -976.294594405564 -0.000000003334 -976.294594405823 -0.000000000259 -976.294594405833 -0.000000000011 -976.294594405858 -0.000000000025 -976.294594406 18 9.723498479812e+02 -3.870771817931e+03 1.134102778743e+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= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 7.58D-15 1.39D-09 XBig12= 3.61D+02 9.87D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.34D+02 2.96D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.07D+00 1.06D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 1.07D-03 3.59D-03. 49 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.17D-07 4.28D-05. 8 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.27D-11 2.87D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.87D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.901 12.785 117.301 -10.031 9.601 75.260 316.696 32.249 247.026 -32.260 33.240 128.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.500S 2017-05-30T09:16:57.000+02:00 -100.70658 -18.80261 -14.03386 -10.01386 -9.97655 -9.96638 -9.95885 -9.93632 -9.92741 -9.92123 -9.92047 -9.91827 -9.91516 -9.18499 -7.01124 -6.99698 -6.99679 -0.97817 -0.85669 -0.80512 -0.78656 -0.72687 -0.69326 -0.68303 -0.64806 -0.61029 -0.56721 -0.53751 -0.49498 -0.49066 -0.44797 -0.44186 -0.42182 -0.41797 -0.41289 -0.39660 -0.38795 -0.38476 -0.35709 -0.34614 -0.33686 -0.32314 -0.31665 -0.31062 -0.30916 -0.28895 -0.28623 -0.27203 -0.27008 -0.24030 -0.20366 -0.08959 -0.05183 -0.04175 -0.02628 0.01936 0.03491 0.07531 0.08062 0.08310 0.08799 0.10365 0.11435 0.13276 0.13815 0.14531 0.14819 0.16099 0.16683 0.17064 0.17618 0.19178 0.19558 0.20621 0.22358 0.22953 0.26157 0.27964 0.28530 0.28944 0.29652 0.30405 0.30876 0.31818 0.32743 0.33739 0.34343 0.34809 0.37026 0.37595 0.38020 0.39157 0.39804 0.40792 0.41655 0.42220 0.43047 0.45239 0.47370 0.49197 0.49748 0.51242 0.52537 0.56184 0.57425 0.59910 0.61333 0.63046 0.64856 0.65468 0.66682 0.69595 0.72510 0.72965 0.74241 0.77742 0.78661 0.79476 0.85407 0.86353 0.87837 0.90685 0.94414 0.95321 0.97181 1.00187 1.03201 1.03871 1.04909 1.06265 1.08479 1.12093 1.12604 1.15126 1.18876 1.26608 1.31696 1.33590 1.35573 1.47435 1.77398 5.88962 5.89449 5.91106 8.66195 22.27692 22.41421 22.50391 22.51893 22.56194 22.58141 22.61381 22.64523 22.70044 22.77170 31.47235 41.54844 217.53878 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 N C C C C C C C C C C H H H H H H H H H H -0.022009 -0.264414 -0.002447 -0.542372 0.471175 -0.380210 -0.369771 -0.420126 0.324455 -0.348259 -0.355627 -0.040633 -0.537899 0.251828 0.247780 0.234977 0.239305 0.319351 0.253182 0.245508 0.222763 0.225555 0.247889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.022009 -0.264414 -0.002447 -0.042763 0.471175 -0.145234 -0.130466 -0.100775 0.324455 -0.095077 -0.110119 -0.040633 0.158307 0.00000 1.30918807e+00 -6.07714490e-01 3.64363679e-01 1.88900885e+02 1.27846282e+01 1.17301254e+02 -1.00308899e+01 9.60091761e+00 7.52603220e+01 -5.9720 -2.6860 0.0014 0.0021 0.0024 5.9864 31.3398 43.7166 52.5448 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 31.1872 43.7147 52.5247 101.3757 140.6095 185.3273 188.1168 228.3692 230.4038 241.6209 336.0812 360.9114 414.5747 431.5133 454.2294 509.2562 526.4625 555.8943 632.5269 669.0945 711.2013 755.2296 808.6784 821.3512 832.6928 843.4982 945.5418 964.8693 979.1653 985.2835 1003.0760 1052.4311 1111.8507 1112.9046 1153.3292 1157.2334 1183.3159 1187.5313 1214.5099 1235.3454 1303.9462 1306.6613 1318.1494 1385.4048 1421.8609 1436.2098 1466.8650 1470.3644 1472.1845 1503.1883 1583.5838 1623.3319 2195.3921 2963.5660 3022.7171 3053.3079 3075.4261 3092.8537 3122.3288 3130.0308 3132.8979 3168.4946 3171.1832 5.4180 5.8049 5.5993 4.0596 6.5925 7.2844 2.9663 2.1097 7.6226 1.8234 2.8913 4.5613 2.9591 4.9163 11.6907 3.4549 4.0203 3.2716 6.6051 5.8061 3.8086 4.3807 2.7661 1.4036 3.1675 1.8913 1.3669 1.3605 2.1308 6.9525 2.7156 4.1627 1.2594 1.3543 1.2121 1.2290 1.2355 1.1343 2.3210 3.9090 1.3666 1.3379 1.3394 4.6149 3.3283 1.1737 1.0502 1.1016 1.0710 2.4347 6.9199 6.3552 12.5184 1.0329 1.0601 1.1042 1.0904 1.0996 1.0899 1.0988 1.0905 1.0940 1.0950 0.0031 0.0065 0.0091 0.0246 0.0768 0.1474 0.0618 0.0648 0.2384 0.0627 0.1924 0.3501 0.2997 0.5394 1.4212 0.5279 0.6565 0.5957 1.5570 1.5315 1.1350 1.4721 1.0658 0.5579 1.2940 0.7928 0.7200 0.7463 1.2037 3.9766 1.6098 2.7165 0.9173 0.9883 0.9499 0.9697 1.0193 0.9425 2.0171 3.5147 1.3690 1.3459 1.3712 5.2187 3.9645 1.4264 1.3314 1.4033 1.3676 3.2413 10.2242 9.8672 35.5487 5.3449 5.7070 6.0652 6.0763 6.1973 6.2605 6.3424 6.3060 6.4709 6.4878 2.0448 1.9784 0.9615 4.1333 5.6836 5.1325 0.8833 1.4238 3.3509 1.0013 1.3487 7.3032 0.0710 6.0914 20.0207 17.0191 17.2528 21.7028 0.9939 48.6178 5.7361 41.6851 26.4226 0.4210 8.7496 41.1767 0.6927 0.4146 19.5577 33.3835 7.1015 8.1582 0.1975 15.4708 3.5867 7.9455 55.1298 11.7609 1.6468 189.4290 1.5137 1.2356 0.8709 9.6174 2.0961 10.1623 14.3528 22.0553 47.1881 99.4180 12.1990 82.2839 0.0888 62.6726 12.7665 45.5859 2.0618 5.6512 12.5772 30.3449 4.2428 10.8630 4.0385 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 -0.05 -0.12 0.03 -0.07 0.04 -0.12 0.12 0.28 0.00 0.01 -0.03 0.01 0.00 -0.01 0.04 -0.10 0.16 -0.02 0.08 -0.16 0.02 0.08 -0.01 0.02 -0.04 0.02 0.05 -0.12 0.18 -0.02 0.06 -0.16 -0.06 0.10 0.15 -0.01 0.01 -0.13 0.00 -0.04 0.00 0.00 0.01 -0.09 0.07 -0.15 0.29 -0.04 0.15 -0.29 0.08 0.18 -0.05 0.08 -0.19 0.31 -0.04 0.12 -0.28 -0.03 0.19 -0.15 -0.01 -0.07 -0.29 0.01 -0.03 -0.07 -0.01 0.13 -0.05 -0.06 0.10 -0.03 0.30 -0.07 0.04 -0.04 -0.14 0.00 -0.03 -0.13 0.06 0.02 -0.12 0.09 -0.08 -0.09 0.04 0.03 -0.05 0.00 -0.05 0.01 0.02 0.02 -0.05 0.07 -0.09 -0.02 0.02 0.18 -0.06 0.02 -0.16 0.22 -0.17 -0.07 -0.20 0.02 -0.06 -0.15 -0.08 0.07 -0.15 0.11 -0.12 -0.11 0.03 0.01 -0.05 -0.01 0.05 -0.03 0.08 -0.14 0.02 0.00 -0.08 0.29 -0.18 -0.30 0.14 -0.19 -0.17 0.31 -0.24 -0.06 0.09 0.18 0.08 0.02 0.13 0.03 -0.02 0.00 0.01 -0.12 -0.17 0.00 -0.06 -0.19 0.09 -0.08 -0.07 -0.07 0.01 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