Gaussian 09 GINC-KIMIK2026 CBGUSER 000274622 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21390.inp" -scrdir="/scratch/" chk=000274622.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274622 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 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 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 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 24 13 25 12 13 6 7 12 13 8 9 14 10 15 16 11 17 18 19 20 21 11 22 23 1.377 0.9962 1.3763 0.9974 1.205 1.2061 1.5658 1.5491 1.531 1.5266 1.5414 1.5261 1.1208 1.497 1.1161 1.1124 1.4963 1.1167 1.1084 1.0963 1.0961 1.1021 1.3363 1.0896 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 12 13 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 15 6 6 6 11 11 17 6 6 6 19 19 20 7 7 11 8 8 10 1 1 3 2 2 4 1 2 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 12 12 12 13 13 13 24 25 7 12 13 12 13 13 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 11 22 22 10 23 23 3 5 5 4 5 5 112.5654 112.2212 109.4975 111.1471 108.2482 108.831 110.6427 108.4728 109.8261 112.1794 106.2832 110.5976 108.5778 109.2245 112.9638 109.2773 109.5128 108.7167 110.5272 105.5667 113.0428 109.6998 109.2331 108.7263 110.4075 105.451 111.2418 112.7657 111.7288 107.0274 106.8558 106.8832 123.5226 114.5653 121.9014 123.2824 115.0123 121.6903 119.7095 109.6527 130.6297 119.5774 110.5704 129.811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 24 24 25 25 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 7 7 13 13 6 6 7 7 12 12 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 3 5 4 5 8 9 14 8 9 14 8 9 14 10 15 16 10 15 16 10 15 16 1 3 1 3 1 3 2 4 2 4 2 4 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 11 22 10 23 10 23 10 23 8 23 8 23 2.5018 -178.4289 -0.9298 -178.8195 -60.0074 176.5684 57.2592 60.2639 -63.1603 177.5305 179.2934 55.8692 -63.4399 45.0894 -76.069 168.7446 -76.5856 162.2559 47.0696 164.3222 43.1638 -72.0226 -174.1059 4.829 -53.4409 125.494 66.9993 -114.0659 82.6391 -94.9715 -37.3452 145.0442 -156.6537 25.7356 45.6543 -75.8707 169.0026 170.001 48.476 -66.6507 -70.1701 168.3049 53.1782 -179.6316 -59.377 61.0404 57.3782 177.6327 -61.9499 -62.0615 58.1931 178.6104 -16.8798 164.2959 104.5959 -74.2285 -139.9739 41.2018 -17.2159 164.1741 104.8563 -73.7537 -139.913 41.4771 2.0912 -179.3893 -179.1683 -0.6488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 26874 LenC2= 5061 LenP2D= 17918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.66D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00420 0.00458 0.00488 0.00945 0.01328 0.01564 0.01828 0.01994 0.02003 0.03084 0.03390 0.04092 0.04219 0.04435 0.04626 0.04943 0.05258 0.05415 0.05506 0.05689 0.05815 0.07043 0.07256 0.09066 0.09178 0.09482 0.10261 0.12908 0.14400 0.15585 0.15908 0.15999 0.16004 0.16012 0.16046 0.16206 0.17623 0.19058 0.21934 0.22968 0.24286 0.25183 0.25703 0.26742 0.27457 0.27973 0.29020 0.30109 0.30511 0.31649 0.31852 0.31914 0.31976 0.32443 0.32727 0.32869 0.33796 0.34074 0.34300 0.34835 0.34986 0.47208 0.48073 0.48348 0.49639 0.55300 0.84150 1.01012 RFO step: Lambda=-4.92924490D-07. 1 2 3 0.00183772 0.00000284 0.00000000 0.00000479 0.00000417 0.00000417 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.64241 1.88070 2.65005 1.88141 2.35810 2.35999 2.98774 2.95887 2.91676 2.89687 2.93146 2.91706 2.09482 2.86667 2.09070 2.08686 2.86240 2.09414 2.09598 2.08964 2.08866 2.08352 2.56753 2.07489 2.07569 1.90496 1.89943 1.89136 1.95349 1.89907 1.92059 1.93787 1.86185 1.92484 1.99835 1.81809 1.94350 1.87998 1.89102 1.94569 1.88812 1.90837 1.93009 1.92392 1.86553 1.97754 1.91538 1.88553 1.91961 1.91000 1.85121 1.91203 1.95688 1.93794 1.87452 1.88950 1.89070 2.15491 2.03461 2.09366 2.14945 2.04576 2.08797 2.12142 1.93418 2.22759 2.12317 1.94356 2.21549 0.06420 -3.07713 0.00517 -3.09233 -1.08839 2.98669 0.92456 1.03266 -1.17545 3.04561 3.08584 0.87773 -1.18439 0.87298 -1.25282 3.00473 -1.26818 2.88921 0.86357 2.95772 0.83192 -1.19371 -2.96741 0.17447 -0.86328 2.27860 1.24046 -1.90085 1.22881 -1.86582 -0.85131 2.33725 -2.94394 0.24462 0.73674 -1.41640 2.85585 2.97521 0.82207 -1.18887 -1.23688 2.89317 0.88223 -3.11687 -1.03749 1.08018 0.96789 3.04727 -1.11824 -1.09659 0.98280 3.10047 -0.34383 2.79518 1.75748 -1.38670 -2.46658 0.67242 -0.18564 2.96001 1.96518 -1.17236 -2.29094 0.85471 -0.02085 3.11659 3.12341 -0.02233 -0.00004 -0.00004 0.00016 -0.00003 0.00006 -0.00019 -0.00009 0.00013 -0.00008 0.00009 -0.00007 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00008 0.00005 0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00016 -0.00003 -0.00013 0.00003 -0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00007 -0.00005 0.00003 -0.00008 -0.00011 -0.00015 -0.00019 0.00027 0.00000 0.00007 0.00004 -0.00007 -0.00006 0.00010 -0.00003 -0.00008 0.00004 0.00005 0.00000 0.00001 0.00007 0.00005 0.00000 0.00000 0.00004 0.00017 0.00019 -0.00009 -0.00046 0.00021 0.00033 -0.00015 0.00016 -0.00009 -0.00047 0.00019 -0.00001 0.00036 0.00009 -0.00009 0.00004 0.00013 0.00002 -0.00003 -0.00006 0.00014 0.00006 0.00007 -0.00010 0.00000 -0.00020 0.00015 -0.00009 0.00009 -0.00006 -0.00007 -0.00002 -0.00014 0.00005 0.00009 0.00001 -0.00017 0.00016 0.00021 0.00013 -0.00033 0.00026 -0.00031 0.00013 -0.00044 0.00020 -0.00042 -0.00042 -0.00015 0.00032 0.00034 -0.00009 0.00038 0.00039 -0.00004 0.00043 0.00044 0.00060 0.00061 0.00060 0.00103 0.00104 0.00102 0.00072 0.00073 0.00071 -0.00026 0.00043 -0.00046 0.00023 -0.00035 0.00034 -0.00142 -0.00142 -0.00135 -0.00135 -0.00176 -0.00177 -0.00022 -0.00025 -0.00008 -0.00093 -0.00095 -0.00079 -0.00060 -0.00063 -0.00046 -0.00040 -0.00044 -0.00046 0.00011 0.00008 0.00005 -0.00038 -0.00041 -0.00044 -0.00054 -0.00065 -0.00054 -0.00065 -0.00063 -0.00073 0.00030 0.00050 0.00041 0.00061 0.00012 0.00032 0.00013 -0.00008 0.00023 0.00003 -0.00010 -0.00004 0.00046 -0.00002 0.00018 -0.00015 -0.00017 0.00030 -0.00013 0.00035 -0.00035 0.00014 0.00001 0.00012 -0.00006 0.00001 0.00015 0.00001 0.00002 0.00007 0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00010 -0.00004 0.00029 -0.00005 0.00057 -0.00043 -0.00024 -0.00015 0.00006 -0.00006 0.00005 -0.00006 0.00011 -0.00008 -0.00021 -0.00041 0.00021 -0.00007 0.00005 0.00045 0.00021 -0.00002 0.00009 -0.00034 0.00001 0.00005 0.00013 -0.00026 0.00005 -0.00010 -0.00003 0.00022 -0.00014 0.00010 0.00004 0.00011 -0.00012 0.00000 0.00049 -0.00022 -0.00028 0.00005 -0.00034 0.00032 0.00037 -0.00019 0.00042 -0.00018 0.00038 0.00047 0.00057 0.00001 0.00010 0.00020 0.00016 0.00025 0.00035 0.00026 0.00075 0.00033 0.00040 0.00089 0.00047 0.00100 0.00149 0.00107 0.00323 0.00263 0.00328 0.00267 0.00265 0.00205 -0.00228 -0.00291 -0.00286 -0.00349 -0.00210 -0.00273 -0.00066 -0.00035 -0.00045 -0.00074 -0.00043 -0.00053 -0.00081 -0.00050 -0.00060 -0.00010 -0.00031 -0.00018 -0.00008 -0.00029 -0.00016 -0.00012 -0.00033 -0.00020 -0.00065 -0.00100 -0.00136 -0.00170 -0.00082 -0.00116 0.00016 0.00079 0.00003 0.00066 -0.00010 0.00053 0.00056 -0.00008 0.00091 0.00028 -0.00018 -0.00009 0.00050 -0.00009 0.00008 -0.00030 -0.00036 0.00057 -0.00013 0.00041 -0.00031 0.00007 -0.00005 0.00022 -0.00009 -0.00007 0.00019 0.00006 0.00002 0.00008 0.00008 0.00004 0.00004 0.00001 0.00002 0.00007 0.00015 0.00019 -0.00051 0.00079 -0.00010 -0.00039 0.00001 -0.00004 -0.00052 0.00024 -0.00008 0.00048 0.00000 -0.00031 -0.00037 0.00035 -0.00006 0.00002 0.00038 0.00035 0.00005 0.00016 -0.00044 0.00001 -0.00015 0.00028 -0.00035 0.00014 -0.00016 -0.00010 0.00019 -0.00028 0.00015 0.00013 0.00012 -0.00029 0.00016 0.00070 -0.00009 -0.00061 0.00029 -0.00068 0.00042 -0.00007 0.00000 0.00000 -0.00060 0.00024 0.00079 0.00090 -0.00008 0.00047 0.00059 0.00012 0.00068 0.00079 0.00086 0.00136 0.00092 0.00142 0.00193 0.00149 0.00172 0.00222 0.00178 0.00298 0.00306 0.00282 0.00290 0.00230 0.00238 -0.00370 -0.00433 -0.00420 -0.00484 -0.00387 -0.00450 -0.00089 -0.00060 -0.00054 -0.00167 -0.00139 -0.00132 -0.00142 -0.00113 -0.00106 -0.00050 -0.00074 -0.00064 0.00004 -0.00020 -0.00010 -0.00050 -0.00075 -0.00064 -0.00120 -0.00164 -0.00190 -0.00235 -0.00144 -0.00189 0.00047 0.00129 0.00045 0.00127 0.00002 0.00084 0.00069 -0.00016 0.00115 0.00031 2.64223 1.88061 2.65055 1.88132 2.35818 2.35969 2.98738 2.95944 2.91662 2.89728 2.93115 2.91713 2.09477 2.86689 2.09061 2.08679 2.86259 2.09419 2.09601 2.08972 2.08874 2.08356 2.56757 2.07490 2.07571 1.90503 1.89958 1.89155 1.95298 1.89985 1.92049 1.93748 1.86186 1.92481 1.99782 1.81833 1.94342 1.88046 1.89102 1.94538 1.88775 1.90871 1.93003 1.92395 1.86592 1.97788 1.91543 1.88569 1.91917 1.91001 1.85106 1.91231 1.95652 1.93808 1.87435 1.88939 1.89089 2.15463 2.03476 2.09379 2.14957 2.04548 2.08813 2.12212 1.93409 2.22698 2.12345 1.94288 2.21592 0.06413 -3.07712 0.00517 -3.09293 -1.08815 2.98748 0.92547 1.03258 -1.17497 3.04620 3.08596 0.87841 -1.18360 0.87384 -1.25145 3.00565 -1.26676 2.89114 0.86506 2.95943 0.83414 -1.19193 -2.96443 0.17753 -0.86046 2.28150 1.24276 -1.89846 1.22511 -1.87015 -0.85551 2.33241 -2.94780 0.24012 0.73586 -1.41700 2.85531 2.97354 0.82068 -1.19019 -1.23829 2.89204 0.88116 -3.11737 -1.03824 1.07954 0.96793 3.04707 -1.11834 -1.09709 0.98205 3.09983 -0.34502 2.79353 1.75558 -1.38905 -2.46803 0.67053 -0.18518 2.96130 1.96562 -1.17109 -2.29092 0.85555 -0.02016 3.11643 3.12456 -0.02202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000041 0.009196 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.700693e-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 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 24 13 25 12 13 6 7 12 13 8 9 14 10 15 16 11 17 18 19 20 21 11 22 23 1.3983 0.9952 1.4023 0.9956 1.2479 1.2489 1.581 1.5658 1.5435 1.533 1.5513 1.5436 1.1085 1.517 1.1064 1.1043 1.5147 1.1082 1.1091 1.1058 1.1053 1.1026 1.3587 1.098 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 12 13 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 15 6 6 6 11 11 17 6 6 6 19 19 20 7 7 11 8 8 10 1 1 3 2 2 4 1 2 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 12 12 12 13 13 13 24 25 7 12 13 12 13 13 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 11 22 22 10 23 23 3 5 5 4 5 5 109.1463 108.8293 108.3667 111.9265 108.8086 110.0418 111.0316 106.6762 110.2853 114.4968 104.1686 111.3543 107.7149 108.3472 111.4798 108.1811 109.3413 110.5859 110.2328 106.8872 113.3044 109.7433 108.0328 109.9854 109.4349 106.0665 109.5513 112.1209 111.0359 107.4019 108.2603 108.3289 123.467 116.5747 119.9581 123.1541 117.2137 119.6318 121.5482 110.8202 127.6316 121.6484 111.3578 126.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 24 24 25 25 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 7 7 13 13 6 6 7 7 12 12 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 3 5 4 5 8 9 14 8 9 14 8 9 14 10 15 16 10 15 16 10 15 16 1 3 1 3 1 3 2 4 2 4 2 4 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 11 22 10 23 10 23 10 23 8 23 8 3.6785 -176.3063 0.2961 -177.1774 -62.3602 171.1248 52.9736 59.167 -67.3481 174.5008 176.8054 50.2903 -67.8608 50.0179 -71.7813 172.1584 -72.6615 165.5393 49.479 169.4647 47.6655 -68.3948 -170.0198 9.9965 -49.4621 130.5542 71.0731 -108.9105 70.4056 -106.9035 -48.7766 133.9143 -168.6752 14.0157 42.2123 -81.1536 163.628 170.467 47.1011 -68.1173 -70.8678 165.7662 50.5479 -178.5836 -59.4439 61.8899 55.456 174.5957 -64.0705 -62.8297 56.31 177.6439 -19.6999 160.1518 100.6964 -79.4519 -141.3248 38.5269 -10.6366 169.596 112.5963 -67.1712 -131.2615 48.9711 -1.1946 178.5675 178.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 172.09389999999996 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950124 0.000000 2.234506 4.694896 0.000000 3.167331 2.233318 3.633282 0.000000 2.378673 2.387769 2.489688 2.478528 0.000000 3.759002 3.103760 2.933383 3.329834 1.565778 0.000000 2.790465 2.706769 3.531397 3.640733 1.549051 2.543678 0.000000 4.220448 4.457870 3.035952 4.707293 2.542600 1.541422 2.984480 0.000000 4.362881 3.767142 3.058017 3.249067 2.566075 1.526090 3.913922 2.521916 0.000000 3.627899 4.056371 3.833097 4.947397 2.539678 2.873765 1.496986 2.493816 4.348495 0.000000 4.214721 4.694153 3.653883 5.338678 2.880304 2.533893 2.497199 1.496339 3.861072 1.336256 0.000000 1.377023 3.664895 1.205021 2.879848 1.530967 2.554434 2.504872 3.010289 3.077747 3.158373 3.363241 0.000000 2.906965 1.376332 3.442300 1.206101 1.526641 2.505855 2.529346 3.872564 2.943465 3.855963 4.328007 2.481052 0.000000 4.534719 2.797259 4.023948 3.678101 2.166068 1.120764 2.708542 2.175517 2.170581 3.068946 2.864142 3.490246 2.724900 0.000000 3.705238 2.226367 4.506890 3.825374 2.187909 2.914457 1.116147 3.570943 4.272538 2.135198 3.110667 3.454560 2.643084 2.633176 0.000000 2.336471 3.104395 3.747782 3.807348 2.188175 3.504690 1.112396 3.916464 4.737680 2.155512 3.315768 2.638280 2.874273 3.768040 1.774711 0.000000 4.047162 5.110405 2.399530 4.897591 2.918209 2.187085 3.574252 1.116658 2.679624 3.109739 2.135142 2.799000 4.264009 3.097806 4.363745 4.313053 0.000000 5.313935 5.113871 3.980385 5.479139 3.497620 2.174907 3.912199 1.108425 2.814477 3.308614 2.150421 4.066548 4.669097 2.452584 4.305400 4.915413 1.770602 0.000000 5.397319 4.587460 3.903535 4.266409 3.525792 2.177836 4.716485 2.759579 1.096251 4.922494 4.203349 4.070581 3.946113 2.530879 4.989935 5.636570 2.952794 2.603657 0.000000 4.581592 3.357991 3.642409 2.651636 2.844162 2.196591 4.249171 3.497192 1.096112 4.980166 4.711000 3.476565 2.612059 2.528446 4.436068 4.986695 3.725878 3.804731 1.762657 0.000000 4.056218 4.421815 2.366932 3.408337 2.844212 2.188355 4.279224 2.805925 1.102097 4.663102 4.138165 2.762148 3.332883 3.104634 4.859170 4.942483 2.504311 3.238695 1.765514 1.765716 0.000000 4.194221 4.758456 4.698345 5.802907 3.501794 3.954898 2.187365 3.493586 5.437312 1.089647 2.124108 4.005548 4.706103 4.052224 2.618714 2.447379 4.049177 4.213223 5.996081 6.045245 5.733789 0.000000 5.109194 5.749727 4.419786 6.416052 3.961785 3.498523 3.495089 2.192294 4.705299 2.122209 1.089941 4.300845 5.417146 3.768249 4.049374 4.216809 2.621432 2.451552 4.876171 5.632174 4.927436 2.484689 0.000000 0.996153 4.901349 2.360291 3.849132 3.278474 4.527576 3.720528 4.832312 4.966352 4.373415 4.851628 1.985265 3.791869 5.398494 4.676942 3.211164 4.451393 5.915271 5.973430 5.220565 4.462534 4.868214 5.642394 0.000000 4.597332 0.997394 5.423807 2.352271 3.282992 3.952252 3.668646 5.378679 4.366003 5.044474 5.685729 4.424231 1.981763 3.609225 3.139016 3.934662 5.998221 5.985648 5.153692 3.736425 5.010604 5.708542 6.740251 5.492498 0.000000 1.0263920 0.7550136 0.7324334 -10.04315 -9.94999 -9.91824 -9.90421 -9.89582 -9.89435 -9.89420 -9.87409 -1.04673 -1.04047 -0.95575 -0.95398 -0.79137 -0.71426 -0.70118 -0.63005 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22.46420 22.49785 22.59153 22.62416 22.66286 22.67733 22.67971 22.74104 41.45579 41.47083 41.56424 41.57075 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 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 -18.81380 -18.80961 -18.77344 -18.77241 -10.04404 -10.04315 -9.94999 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0.07929 0.32709 0.07760 0.51581 -0.43018 0.38609 0.23980 0.68817 -0.13856 -0.17839 0.13688 0.01858 0.02275 -0.07616 0.22557 0.23311 -0.16638 -0.57117 -0.00299 -0.01935 -0.14912 0.04139 -0.36062 0.34769 0.31198 -0.02975 -0.01912 0.06212 -0.02394 -0.02546 0.03792 -0.06124 0.03301 0.01714 0.00319 0.01168 0.00997 -0.00585 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|24 H 1S|2S|25 H 1S|2S 1.13229 0.85942 0.94779 0.88471 1.22907 1.05269 1.18651 0.46710 0.26637 0.40454 1.13230 0.85943 0.94844 0.88095 1.13740 1.09475 1.23668 0.35691 0.31424 0.46738 1.13244 0.85921 0.97303 0.83607 1.06013 1.22775 1.12727 0.34858 0.33412 0.29175 1.13245 0.85919 0.97340 0.83607 1.13276 1.22042 1.05925 0.24498 0.39787 0.33191 1.17428 0.81381 0.72459 0.58365 0.86400 0.84567 0.91108 -0.00477 -0.02791 -0.04599 1.17433 0.81408 0.72175 0.58320 0.85550 0.90014 0.85721 0.04348 0.16975 0.00112 1.17423 0.81415 0.72040 0.69362 0.88682 0.94752 0.85515 0.07527 0.23598 0.11761 1.17423 0.81417 0.72227 0.66067 0.86867 0.92684 0.89356 0.10079 0.19733 0.12158 1.17418 0.81428 0.72043 0.72686 0.92068 0.94338 0.87268 0.20834 0.24348 0.14866 1.17439 0.81416 0.74982 0.49428 0.89059 0.77352 0.94821 0.01436 0.24546 0.09556 1.17440 0.81414 0.75116 0.49747 0.93625 0.76414 0.90673 0.11685 0.24389 0.00336 1.17458 0.81384 0.80428 0.23922 0.74311 0.92591 0.79171 0.14465 0.13295 0.09906 1.17457 0.81376 0.80739 0.21432 0.92284 0.78735 0.75467 0.13840 0.11243 0.15750 0.51049 0.24348 0.50165 0.22903 0.50607 0.24381 0.50269 0.24205 0.51140 0.27802 0.51405 0.27275 0.51570 0.24950 0.50748 0.23022 0.51875 0.26989 0.51934 0.26923 0.46899 0.14820 0.46841 0.14707 0.5345 1.2954 -1.5579 2.0954 -76.1109 -70.3680 -76.2648 -2.6496 3.8553 4.5827 -1.8630 3.8799 -2.0168 -2.6496 3.8553 4.5827 0.4764 -22.2314 -15.9837 -34.5285 14.0286 -13.1900 1.2440 2.0034 -17.4749 4.1181 -1122.0344 -554.4903 -713.1171 -46.3359 53.5650 21.3971 36.1647 2.1543 -5.7670 -248.1199 -305.8728 -236.3263 -12.5408 25.4367 7.3676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143836 0.000000 2.310471 4.693864 0.000000 3.078624 2.316045 3.517517 0.000000 2.423186 2.425358 2.508281 2.492101 0.000000 3.815329 3.025644 2.942529 3.450642 1.581042 0.000000 2.830938 2.848701 3.620423 3.640339 1.565766 2.551742 0.000000 4.253865 4.444675 3.068733 4.791144 2.570354 1.551261 3.023730 0.000000 4.530645 3.578742 3.139994 3.439755 2.628012 1.543643 3.959101 2.556004 0.000000 3.572713 4.209875 3.877629 4.951614 2.548005 2.895435 1.516976 2.528122 4.403884 0.000000 4.152482 4.795341 3.650866 5.373259 2.891572 2.561242 2.533854 1.514718 3.912176 1.358678 0.000000 1.398303 3.723171 1.247852 2.784206 1.543481 2.589310 2.547628 3.048914 3.209342 3.146231 3.335385 0.000000 2.961743 1.402347 3.407399 1.248851 1.532956 2.532284 2.554290 3.907349 2.974442 3.892015 4.368856 2.467842 0.000000 4.547548 2.691184 4.013924 3.843018 2.141620 1.108529 2.634843 2.163733 2.165396 3.040771 2.876911 3.488247 2.755355 0.000000 3.771525 2.389013 4.552955 3.875664 2.180977 2.859049 1.106352 3.546702 4.223897 2.169206 3.137410 3.480278 2.680212 2.494666 0.000000 2.396568 3.260587 3.879034 3.721693 2.194650 3.512614 1.104321 3.968845 4.798485 2.163203 3.347340 2.697934 2.862472 3.685017 1.775770 0.000000 4.163096 5.109272 2.491972 4.966953 2.988447 2.189948 3.687725 1.108170 2.702217 3.200007 2.160974 2.909458 4.310796 3.075534 4.398034 4.467226 0.000000 5.352767 5.016505 4.049142 5.595325 3.504261 2.168379 3.889350 1.109147 2.843301 3.295050 2.154669 4.119894 4.686265 2.406963 4.193733 4.910243 1.771602 0.000000 5.551464 4.375264 3.993015 4.499731 3.571322 2.179006 4.724173 2.758461 1.105789 4.938700 4.220730 4.194093 3.987843 2.512191 4.891953 5.663867 2.929763 2.599006 0.000000 4.791361 3.092087 3.749734 2.933150 2.908759 2.211198 4.274743 3.529219 1.105271 5.022267 4.757769 3.630655 2.651994 2.508138 4.362233 5.025787 3.764637 3.815877 1.781977 0.000000 4.254840 4.258292 2.472433 3.507931 2.909919 2.195516 4.361914 2.849122 1.102551 4.743688 4.194570 2.919570 3.334748 3.092942 4.850002 5.056719 2.551492 3.297389 1.789530 1.789884 0.000000 4.120163 4.991790 4.741972 5.809079 3.527460 3.988388 2.235410 3.522440 5.501678 1.097984 2.131077 3.990398 4.769792 4.044762 2.722332 2.481622 4.131693 4.191788 6.015403 6.101266 5.822209 0.000000 4.994508 5.872754 4.393830 6.447880 3.975148 3.555604 3.525188 2.241113 4.787192 2.127966 1.098407 4.249397 5.464599 3.831461 4.089344 4.230677 2.643700 2.529862 4.937104 5.709775 5.002547 2.450148 0.000000 0.995224 5.060812 2.381671 3.694026 3.292480 4.543855 3.773345 4.831602 5.089149 4.326112 4.767882 1.964326 3.804326 5.381520 4.750757 3.316523 4.529233 5.930947 6.090546 5.393183 4.615512 4.807938 5.496531 0.000000 4.739292 0.995599 5.352776 2.382027 3.289527 3.875422 3.788953 5.355860 4.149619 5.190185 5.781319 4.425107 1.964440 3.550888 3.310330 4.059367 5.963735 5.893347 4.928267 3.434864 4.786831 5.942886 6.862105 5.595197 0.000000 1.0044371 0.7529793 0.7095528 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 26874 LenC2= 5059 LenP2D= 17836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.89D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.888709715281 -649.839885428536 0.048824286745 -650.110835158032 -0.270949729496 -650.112265669914 -0.001430511882 -650.211108510402 -0.098842840488 -650.240603780084 -0.029495269682 -650.240799040816 -0.000195260732 -650.240913435978 -0.000114395163 -650.240917468179 -0.000004032201 -650.240938248630 -0.000020780451 -650.240937308717 0.000000939914 -650.240938625755 -0.000001317038 -650.240938614288 0.000000011467 -650.240938642636 -0.000000028348 -650.240938644873 -0.000000002237 -650.240938644929 -0.000000000055 -650.240938644932 -0.000000000004 -650.240938644949 -0.000000000017 -650.240938645 18 6.478788093991e+02 -3.264252588595e+03 1.095039397987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10278983e-01 5.09633627e-01 -6.12937138e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014513801 -0.005125561 -0.023648359 0.003700611 0.026189869 -0.015247593 0.027352984 -0.031655553 0.055653723 -0.049202862 -0.035418381 0.035402423 0.001754820 0.003135067 -0.000070781 0.001590790 0.005319874 0.001904443 -0.007778853 0.007213214 -0.013574245 0.000762769 -0.003973796 0.008794194 -0.004181079 -0.002374045 0.009620541 -0.006866793 -0.000426257 -0.016197215 0.016236208 -0.001821648 0.013264367 -0.020311295 0.023427147 -0.037414914 0.035344224 0.016561651 -0.024930655 0.000061071 -0.007541566 0.000389394 -0.000084839 -0.005926645 0.003139955 0.001847058 0.002543905 0.003690530 -0.000771461 0.004839082 -0.000111556 -0.000968062 0.001185243 -0.000619858 0.004608257 0.004021638 0.002836914 -0.004955342 0.003227289 0.000068940 0.000963044 -0.000631145 -0.001370926 0.005634320 -0.000119723 -0.003710357 0.005499089 -0.001377818 -0.004485411 0.001869127 0.003381443 0.003521999 0.002410016 -0.004653282 0.003094447 0.055653723 0.015368821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.253256046194 -650.253307214655 -0.000051168461 -650.253306947431 0.000000267225 -650.253307546091 -0.000000598660 -650.253307788406 -0.000000242316 -650.253307811111 -0.000000022704 -650.253307811960 -0.000000000850 -650.253307812001 -0.000000000040 -650.253307812026 -0.000000000025 -650.253307812010 0.000000000016 -650.253307812 10 6.472160903149e+02 -3.244478688602e+03 1.085564748596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.822154 -18.814657 -18.777025 -18.773717 -10.048665 -10.045260 -9.955081 -9.920422 -9.911045 -9.903202 -9.902257 -9.898601 -9.880990 -1.030277 -1.022270 -0.947785 -0.942892 -0.785818 -0.710190 -0.698620 -0.629268 -0.605405 -0.594018 -0.555407 -0.522099 -0.481702 -0.470764 -0.428877 -0.426105 -0.422778 -0.418254 -0.398116 -0.396611 -0.377807 -0.368053 -0.366168 -0.348540 -0.346084 -0.339447 -0.334643 -0.331476 -0.298108 -0.290095 -0.286290 -0.282473 -0.277747 -0.240173 -0.236136 -0.215195 -0.064317 -0.061211 -0.017497 0.027125 0.037585 0.094084 0.097897 0.112159 0.120733 0.124423 0.127595 0.142211 0.142797 0.150869 0.152629 0.161605 0.168259 0.177486 0.190791 0.200940 0.209437 0.215165 0.220718 0.238189 0.245230 0.260252 0.267987 0.285069 0.292211 0.302146 0.319176 0.323097 0.343628 0.350107 0.351792 0.368136 0.384582 0.388093 0.396984 0.406039 0.420265 0.451527 0.460738 0.461425 0.473418 0.481668 0.493064 0.505449 0.521575 0.548613 0.560888 0.573476 0.599574 0.610749 0.630663 0.637626 0.654295 0.706415 0.718929 0.735020 0.754209 0.795516 0.800274 0.833911 0.835462 0.848883 0.871852 0.885172 0.905771 0.909165 0.939439 0.971599 0.998161 1.012992 1.043531 1.067832 1.086439 1.095173 1.135432 1.149450 1.169386 1.213985 1.228228 1.256003 1.284396 1.334840 1.372791 1.474451 1.601469 1.642343 1.751767 1.762019 22.340820 22.459370 22.483597 22.584060 22.616785 22.653330 22.667547 22.669937 22.721654 41.452979 41.468340 41.547781 41.554404 29.115826 29.115624 29.116526 29.116573 15.956124 15.956896 15.956474 15.958946 15.956401 15.956046 15.957348 15.956620 15.956115 2.481551 2.535399 2.857215 2.857750 1.417136 1.564901 1.423569 1.514098 1.861314 1.539484 1.556562 1.663376 1.389250 1.410071 1.986079 1.394303 2.159910 1.731810 1.440406 1.406439 1.738036 1.579093 1.304261 1.957146 1.180449 1.600346 1.460392 1.566088 1.393323 1.711706 1.938984 1.594871 2.379747 2.376087 2.401524 1.159850 2.335387 2.330950 1.381016 1.578373 1.563857 1.445867 1.171360 1.459380 1.513039 1.529676 1.558074 1.825689 1.567076 1.216814 1.450259 1.331290 1.618471 1.386218 1.559406 1.417309 1.243276 1.571103 1.486635 1.674396 1.542727 1.591334 1.728443 1.702031 1.815635 1.298270 1.814818 1.516951 1.811345 1.781985 1.638124 1.627277 1.874285 1.881648 1.742103 2.283419 1.876505 2.275125 2.127864 2.549397 2.129092 2.899241 2.168304 2.386406 1.818842 2.255276 2.098087 2.326877 2.626389 2.558506 2.313352 2.520573 2.282958 2.537200 2.569269 2.650429 2.695694 2.510959 2.706501 2.785438 2.851346 2.712513 2.897724 2.834558 2.861613 2.862354 3.012727 2.946663 3.056443 3.012601 2.841538 2.949142 2.909452 2.678555 2.772102 2.657324 2.697729 2.731453 2.701314 2.774080 3.226326 2.856279 2.843015 2.985767 4.851542 4.909527 5.240289 5.247860 57.406206 57.394188 57.401378 57.408793 57.412131 57.399727 57.393111 57.388926 57.380049 105.853916 105.852174 105.840262 105.839206 6.472160903149D+02 PT1288.900S Fri Mar 9 20:43:00 2018 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 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.430501 -0.428480 -0.190368 -0.188297 0.161595 -0.120565 -0.520747 -0.480110 -0.772962 -0.200358 -0.208397 0.130678 0.116769 0.246032 0.269320 0.250117 0.255263 0.210584 0.213199 0.234800 0.262300 0.211361 0.211428 0.382811 0.384527 0.00000 -10.04526 -9.95508 -9.92042 -9.91104 -9.90320 -9.90226 -9.89860 -9.88099 -1.03028 -1.02227 -0.94779 -0.94289 -0.78582 -0.71019 -0.69862 -0.62927 -0.60541 -0.59402 -0.55541 -0.52210 -0.48170 -0.47076 -0.42888 -0.42610 -0.42278 -0.41825 -0.39812 -0.39661 -0.37781 -0.36805 -0.36617 -0.34854 -0.34608 -0.33945 -0.33464 -0.33148 -0.29811 -0.29009 -0.28629 -0.28247 -0.27775 -0.24017 -0.23614 -0.21519 -0.06432 -0.06121 -0.01750 0.02712 0.03758 0.09408 0.09790 0.11216 0.12073 0.12442 0.12760 0.14221 0.14280 0.15087 0.15263 0.16160 0.16826 0.17749 0.19079 0.20094 0.20944 0.21516 0.22072 0.23819 0.24523 0.26025 0.26799 0.28507 0.29221 0.30215 0.31918 0.32310 0.34363 0.35011 0.35179 0.36814 0.38458 0.38809 0.39698 0.40604 0.42026 0.45153 0.46074 0.46143 0.47342 0.48167 0.49306 0.50545 0.52158 0.54861 0.56089 0.57348 0.59957 0.61075 0.63066 0.63763 0.65429 0.70642 0.71893 0.73502 0.75421 0.79552 0.80027 0.83391 0.83546 0.84888 0.87185 0.88517 0.90577 0.90916 0.93944 0.97160 0.99816 1.01299 1.04353 1.06783 1.08644 1.09517 1.13543 1.14945 1.16939 1.21398 1.22823 1.25600 1.28440 1.33484 1.37279 1.47445 1.60147 1.64234 1.75177 1.76202 22.34082 22.45937 22.48360 22.58406 22.61679 22.65333 22.66755 22.66994 22.72165 41.45298 41.46834 41.54778 41.55440 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 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 -18.82215 -18.81466 -18.77702 -18.77372 -10.04867 -10.04526 -9.95508 -9.92042 -9.91104 -9.90320 -9.90226 -9.89860 -9.88099 -1.03028 -1.02227 -0.94779 -0.94289 -0.78582 -0.71019 -0.69862 -0.62927 -0.60541 -0.59402 -0.55541 -0.52210 -0.48170 -0.47076 -0.42888 -0.42610 -0.42278 -0.41825 -0.39812 -0.39661 -0.37781 -0.36805 -0.36617 -0.34854 -0.34608 -0.33945 -0.33464 -0.33148 -0.29811 -0.29009 -0.28629 -0.28247 -0.27775 -0.24017 -0.23614 -0.21519 -0.06432 -0.06121 -0.01750 0.02712 0.03758 0.09408 0.09790 0.11216 0.12073 0.12442 0.12760 0.14221 0.14280 0.15087 0.15263 0.16160 0.16826 0.17749 0.19079 0.20094 0.20944 0.21516 0.22072 0.23819 0.24523 0.26025 0.26799 0.28507 0.29221 0.30215 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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 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|24 H 1S|2S|25 H 1S|2S 1.13236 0.85935 0.95293 0.89469 1.23509 1.04786 1.16382 0.47664 0.26131 0.39592 1.13236 0.85936 0.95289 0.89353 1.12359 1.06733 1.25476 0.34142 0.30021 0.49750 1.13253 0.85914 0.97643 0.85701 1.04037 1.23429 1.10314 0.36243 0.36106 0.29505 1.13254 0.85912 0.97771 0.85694 1.13459 1.21765 1.02160 0.26827 0.39001 0.35176 1.17433 0.81382 0.72469 0.59163 0.85628 0.83983 0.90232 -0.01055 -0.01572 -0.02752 1.17436 0.81408 0.72243 0.58924 0.84754 0.90162 0.85228 0.04925 0.15337 -0.00183 1.17425 0.81416 0.72250 0.69322 0.87754 0.94447 0.85666 0.08998 0.21652 0.12096 1.17425 0.81418 0.72299 0.66325 0.86428 0.92776 0.88832 0.09806 0.18786 0.12914 1.17421 0.81429 0.72057 0.73285 0.91178 0.94116 0.86537 0.19854 0.24499 0.14887 1.17444 0.81418 0.75059 0.50854 0.87755 0.76985 0.93892 0.02167 0.24575 0.09262 1.17445 0.81417 0.75214 0.51561 0.92396 0.75859 0.89797 0.11959 0.24523 0.00566 1.17469 0.81384 0.80529 0.26994 0.72061 0.90976 0.78354 0.15850 0.13199 0.08524 1.17467 0.81377 0.80732 0.25396 0.91661 0.78019 0.72355 0.13213 0.09273 0.18607 0.51515 0.24077 0.50686 0.23315 0.50916 0.24108 0.50629 0.23889 0.51039 0.28027 0.51027 0.28111 0.51241 0.26374 0.50693 0.23241 0.51479 0.27705 0.51515 0.27783 0.47136 0.14533 0.47131 0.14343 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 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.419965 -0.422931 -0.221455 -0.210206 0.150899 -0.102333 -0.510263 -0.470089 -0.752635 -0.194115 -0.207369 0.146606 0.119000 0.244075 0.259986 0.249764 0.254823 0.209339 0.208621 0.223846 0.260658 0.208165 0.207017 0.383308 0.385258 0.00000 3.10558219e-01 6.44092749e-01 -5.19813406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7894 1.6371 -1.3212 2.2470 -75.8304 -71.4544 -76.1917 -3.9257 2.3773 5.2734 -1.3382 3.0378 -1.6995 -3.9257 2.3773 5.2734 3.2666 -19.9230 -13.1228 -31.5934 18.4106 -7.9590 2.0924 4.3519 -15.5718 1.7709 -1139.6096 -582.8077 -717.0200 -65.9579 37.1264 22.5527 27.0230 3.8171 -23.1259 -255.9018 -308.3001 -242.8031 -8.1761 21.2367 7.4342 0 -650.2533078 3.867E-9 7.463E-5 -0.9949464,2.258505,-1.2635586,-2.9186586,1.7675002,3.9206577 C01 [X(C9H12O4)] 0.3105582 0.6440927 -0.5198134 @ 0.000012315 0.000050280 -0.000008406 0.000021399 0.000178402 -0.000041973 0.000034422 0.000070929 0.000114337 0.000143027 0.000117883 -0.000067529 0.000065549 0.000068816 0.000181193 0.000074306 -0.000053799 -0.000085841 -0.000039828 -0.000025393 -0.000158703 -0.000100935 0.000042450 0.000044572 0.000003641 -0.000048834 -0.000024097 0.000048388 -0.000001321 -0.000020804 0.000006452 0.000007654 -0.000041112 -0.000052260 -0.000062971 -0.000064197 -0.000296929 -0.000307847 0.000106771 -0.000010834 0.000031247 0.000011331 0.000027267 -0.000006191 0.000029946 0.000021115 0.000011904 -0.000006727 0.000013360 -0.000029930 -0.000011241 0.000010982 -0.000019699 0.000001842 -0.000007916 -0.000010502 0.000019598 0.000019819 0.000008936 -0.000008339 0.000001791 -0.000016631 0.000015801 -0.000014157 -0.000030934 0.000002783 -0.000008147 -0.000008904 0.000016788 -0.000003061 0.000039520 -0.000000558 0.000030234 -0.000005065 -0.000005434 172.09389999999996 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000274622 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21943.inp" -scrdir="/scratch/" chk=000274622-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 000274622 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000287 0.000086 0.020829 0.006856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.351612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.4445095972 154 360 154 49 49 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 25 25 25 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 0 0 172.09389999999996 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143836 0.000000 2.310471 4.693864 0.000000 3.078624 2.316045 3.517517 0.000000 2.423186 2.425358 2.508281 2.492101 0.000000 3.815329 3.025644 2.942529 3.450642 1.581041 0.000000 2.830938 2.848701 3.620423 3.640339 1.565766 2.551742 0.000000 4.253865 4.444675 3.068733 4.791145 2.570353 1.551262 3.023730 0.000000 4.530645 3.578742 3.139995 3.439755 2.628012 1.543643 3.959101 2.556005 0.000000 3.572713 4.209875 3.877629 4.951614 2.548005 2.895435 1.516976 2.528122 4.403885 0.000000 4.152482 4.795341 3.650866 5.373260 2.891572 2.561242 2.533855 1.514717 3.912177 1.358678 0.000000 1.398303 3.723171 1.247852 2.784206 1.543481 2.589310 2.547628 3.048914 3.209342 3.146231 3.335386 0.000000 2.961742 1.402347 3.407399 1.248851 1.532955 2.532283 2.554289 3.907348 2.974442 3.892014 4.368856 2.467841 0.000000 4.547549 2.691185 4.013924 3.843018 2.141620 1.108529 2.634844 2.163733 2.165396 3.040771 2.876912 3.488248 2.755356 0.000000 3.771525 2.389013 4.552955 3.875664 2.180976 2.859049 1.106352 3.546701 4.223897 2.169206 3.137410 3.480278 2.680212 2.494666 0.000000 2.396568 3.260587 3.879034 3.721694 2.194650 3.512615 1.104321 3.968845 4.798485 2.163202 3.347340 2.697934 2.862472 3.685018 1.775770 0.000000 4.163097 5.109272 2.491972 4.966953 2.988447 2.189948 3.687725 1.108170 2.702217 3.200008 2.160975 2.909459 4.310796 3.075534 4.398034 4.467226 0.000000 5.352767 5.016505 4.049142 5.595325 3.504260 2.168379 3.889350 1.109148 2.843301 3.295051 2.154670 4.119894 4.686265 2.406962 4.193733 4.910243 1.771602 0.000000 5.551464 4.375264 3.993015 4.499731 3.571322 2.179005 4.724173 2.758462 1.105789 4.938700 4.220730 4.194093 3.987843 2.512190 4.891952 5.663867 2.929763 2.599006 0.000000 4.791361 3.092086 3.749735 2.933150 2.908759 2.211197 4.274743 3.529219 1.105271 5.022267 4.757770 3.630655 2.651994 2.508138 4.362233 5.025788 3.764636 3.815876 1.781977 0.000000 4.254840 4.258292 2.472433 3.507931 2.909918 2.195516 4.361915 2.849123 1.102551 4.743688 4.194571 2.919570 3.334748 3.092942 4.850002 5.056719 2.551492 3.297389 1.789531 1.789884 0.000000 4.120163 4.991790 4.741971 5.809079 3.527460 3.988388 2.235411 3.522440 5.501678 1.097984 2.131077 3.990398 4.769791 4.044762 2.722333 2.481622 4.131694 4.191788 6.015403 6.101266 5.822209 0.000000 4.994508 5.872754 4.393829 6.447880 3.975148 3.555604 3.525188 2.241112 4.787192 2.127967 1.098406 4.249397 5.464598 3.831460 4.089344 4.230677 2.643701 2.529862 4.937103 5.709775 5.002548 2.450148 0.000000 0.995223 5.060811 2.381670 3.694026 3.292480 4.543855 3.773345 4.831602 5.089149 4.326112 4.767883 1.964326 3.804326 5.381520 4.750756 3.316522 4.529233 5.930947 6.090546 5.393182 4.615511 4.807938 5.496532 0.000000 4.739292 0.995599 5.352777 2.382027 3.289528 3.875422 3.788953 5.355861 4.149620 5.190185 5.781320 4.425107 1.964441 3.550889 3.310330 4.059368 5.963735 5.893347 4.928267 3.434865 4.786831 5.942886 6.862106 5.595197 0.000000 C9H12O4 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 0 0 172.09389999999996 AuxInfo=1/0/N:9,11,10,8,7,6,12,13,5,1,3,2,4/E:(7,8)(10,12)(11,13)/CRV:2.3,3.3,7.3,8.3,11.1,13.1/rA:25OOO1O1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s1s3s5;s2s4s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0044371 0.7529792 0.7095527 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= 26874 LenC2= 5059 LenP2D= 17836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.89D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.901546067908 -649.784769699714 0.116776368194 -650.093635414384 -0.308865714670 -650.086971945512 0.006663468871 -650.209831705219 -0.122859759707 -650.252863363715 -0.043031658496 -650.253092669523 -0.000229305807 -650.253347949146 -0.000255279624 -650.253353869476 -0.000005920329 -650.253333577941 0.000020291535 -650.253331125040 0.000002452901 -650.253334053028 -0.000002927987 -650.253334070114 -0.000000017087 -650.253334094357 -0.000000024243 -650.253334100033 -0.000000005675 -650.253334100109 -0.000000000076 -650.253334100166 -0.000000000058 -650.253334100171 -0.000000000005 -650.253334100 18 6.472158813293e+02 -3.244478224762e+03 1.085564499736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.46D+02 4.62D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 1.03D+02 1.88D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.79D-01 6.88D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.76D-04 1.14D-03. 45 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.34D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 5.33D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 1.31D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.818 3.448 96.457 -3.794 -5.951 101.001 180.375 21.847 162.194 -17.168 -12.508 204.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.500S Fri Mar 9 20:47:54 2018 -18.82216 -18.81465 -18.77703 -18.77371 -10.04867 -10.04526 -9.95509 -9.92044 -9.91106 -9.90322 -9.90227 -9.89861 -9.88099 -1.03028 -1.02227 -0.94779 -0.94289 -0.78582 -0.71019 -0.69862 -0.62927 -0.60541 -0.59402 -0.55541 -0.52210 -0.48171 -0.47076 -0.42888 -0.42611 -0.42278 -0.41825 -0.39812 -0.39661 -0.37781 -0.36806 -0.36617 -0.34854 -0.34608 -0.33945 -0.33464 -0.33148 -0.29811 -0.29010 -0.28629 -0.28247 -0.27775 -0.24017 -0.23613 -0.21521 -0.06432 -0.06122 -0.01750 0.02712 0.03759 0.09408 0.09788 0.11215 0.12071 0.12442 0.12759 0.14220 0.14279 0.15086 0.15262 0.16160 0.16825 0.17748 0.19079 0.20094 0.20943 0.21515 0.22072 0.23818 0.24522 0.26022 0.26799 0.28507 0.29220 0.30214 0.31914 0.32308 0.34360 0.35010 0.35175 0.36810 0.38459 0.38810 0.39699 0.40604 0.42026 0.45153 0.46074 0.46143 0.47342 0.48168 0.49304 0.50546 0.52152 0.54859 0.56084 0.57344 0.59957 0.61073 0.63065 0.63761 0.65430 0.70641 0.71892 0.73503 0.75421 0.79546 0.80027 0.83390 0.83544 0.84887 0.87185 0.88516 0.90576 0.90914 0.93942 0.97156 0.99813 1.01300 1.04352 1.06781 1.08644 1.09517 1.13541 1.14945 1.16938 1.21398 1.22823 1.25599 1.28437 1.33484 1.37278 1.47443 1.60148 1.64234 1.75177 1.76203 22.34082 22.45937 22.48360 22.58405 22.61678 22.65332 22.66754 22.66993 22.72164 41.45298 41.46834 41.54778 41.55441 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 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.420016 -0.422902 -0.221434 -0.210175 0.150876 -0.102766 -0.510296 -0.469959 -0.752476 -0.194098 -0.207400 0.146651 0.119017 0.244199 0.259996 0.249775 0.254844 0.209348 0.208606 0.223840 0.260644 0.208168 0.206999 0.383309 0.385250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.036707 -0.037652 -0.221434 -0.210175 0.150876 0.141433 -0.000525 -0.005767 -0.059386 0.014070 -0.000400 0.146651 0.119017 0.00000 -2.56086820e-01 -2.31496216e-01 -8.13883510e-01 1.09818443e+02 3.44761168e+00 9.64566360e+01 -3.79393874e+00 -5.95128026e+00 1.01000877e+02 -9.4810 -0.0010 -0.0008 -0.0004 8.1261 15.3017 47.4670 81.1862 103.7910 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 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|A|A|A|A|A|A 47.3936 81.1658 103.7848 138.4485 151.6996 172.7625 202.4495 220.7792 281.7964 301.3796 346.6321 377.8439 387.2940 406.9472 450.0643 503.9719 522.0625 579.9779 590.8999 610.5566 659.1130 675.9643 692.5513 702.0252 772.4496 842.9929 890.9161 911.4645 936.7621 970.5062 977.2532 993.3689 1016.9936 1048.7759 1053.1538 1083.6471 1108.7864 1119.1765 1150.8037 1188.4055 1219.0968 1244.4324 1281.3059 1290.9189 1301.2630 1323.5169 1344.4618 1349.6074 1375.5948 1396.9528 1452.2544 1466.6291 1477.1359 1487.1601 1643.4949 1660.8261 1675.7686 2972.4106 2985.5786 2992.2230 3004.1279 3022.9313 3061.0008 3070.7884 3101.6976 3102.3007 3133.4591 3513.8609 3518.7320 9.6639 7.8055 4.1721 3.3083 5.2707 3.1616 2.8179 1.3086 3.8698 2.9955 3.7628 7.3522 2.9126 2.8300 3.7326 3.1152 2.8788 1.4234 1.7357 2.5137 2.4020 1.4697 4.1121 4.8408 4.3231 2.5108 1.9576 1.7336 2.6799 1.4995 1.8586 3.7256 1.9127 2.5431 2.2565 3.0714 1.7454 2.3041 1.9914 1.0880 1.3588 1.3932 2.0186 2.1433 1.3972 1.4622 1.5659 1.4386 1.6224 1.2018 1.0885 1.0887 1.0452 1.0543 9.5098 9.0326 6.4026 1.0604 1.0408 1.0812 1.0612 1.0974 1.0995 1.0987 1.0983 1.0852 1.0995 1.0641 1.0641 0.0128 0.0303 0.0265 0.0374 0.0715 0.0556 0.0680 0.0376 0.1811 0.1603 0.2664 0.6184 0.2574 0.2761 0.4455 0.4662 0.4623 0.2821 0.3571 0.5521 0.6148 0.3957 1.1620 1.4056 1.5198 1.0512 0.9155 0.8485 1.3856 0.8321 1.0458 2.1661 1.1656 1.6481 1.4746 2.1250 1.2643 1.7004 1.5539 0.9054 1.1898 1.2711 1.9525 2.1045 1.3939 1.5091 1.6677 1.5438 1.8088 1.3819 1.3526 1.3797 1.3437 1.3738 15.1342 14.6795 10.5933 5.5200 5.4659 5.7033 5.6429 5.9086 6.0699 6.1040 6.2256 6.1537 6.3604 7.7409 7.7623 0.7724 1.0925 0.3375 0.9711 0.5113 0.9082 1.2950 0.4807 3.2469 4.9137 1.7767 2.2009 0.1484 0.1144 0.7126 5.8347 16.1358 92.8217 93.7449 101.7374 57.0383 31.6571 49.4640 17.1459 1.3824 11.0598 0.8237 12.6434 4.0486 40.3836 65.1166 71.6339 13.5285 96.2809 65.3466 97.3365 68.5696 41.9172 4.9640 3.3218 0.1200 3.5426 22.2053 28.5609 11.5043 1.1061 4.0808 2.4155 1.4700 22.1684 16.0717 14.2463 13.2346 7.9929 208.8700 191.1755 5.5358 23.7474 31.8785 5.5618 10.7269 20.4932 6.3696 33.1903 13.8412 6.3975 54.1369 30.6065 30.1250 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.30 -0.06 -0.01 0.05 0.36 -0.26 -0.22 0.15 -0.11 -0.07 -0.33 0.22 -0.01 0.00 -0.01 0.02 0.00 0.05 -0.06 -0.02 0.01 0.01 -0.05 0.05 0.04 0.08 0.09 -0.06 -0.09 0.02 -0.03 -0.11 0.03 0.00 0.03 -0.04 -0.02 -0.01 -0.01 0.04 -0.04 0.08 -0.04 0.00 0.00 -0.10 -0.01 0.00 0.00 -0.02 0.03 0.05 -0.07 0.08 0.04 0.10 0.16 0.04 0.06 0.11 0.06 0.14 0.04 -0.09 -0.12 0.01 -0.04 -0.16 0.03 0.29 -0.03 -0.04 0.04 0.31 -0.22 0.34 -0.06 0.20 -0.15 -0.18 0.07 -0.29 0.06 -0.04 0.08 0.17 -0.24 0.00 0.04 0.04 0.03 0.02 0.01 -0.01 0.10 0.05 0.00 -0.09 -0.07 0.03 0.08 0.05 -0.02 -0.03 -0.01 -0.02 -0.13 -0.08 0.00 0.01 0.06 -0.01 0.03 -0.05 0.12 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