Gaussian 09 GINC-KIMIK2075 CBGUSER 000138387 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19979.inp" -scrdir="/scratch/" chk=000138387.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 7 7 7 8 9 10 10 10 11 11 11 6 21 12 22 12 6 8 10 6 9 11 8 9 12 13 14 15 16 17 18 19 20 1.3642 0.9695 1.3613 0.981 1.2354 1.395 1.3948 1.4932 1.395 1.3949 1.4931 1.3948 1.395 1.4543 1.0868 1.0875 1.0951 1.0951 1.0957 1.095 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 6 6 8 6 6 9 1 1 4 8 8 9 4 4 7 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 21 22 8 10 10 9 11 11 4 5 5 9 12 12 7 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 7 7 111.385 111.8373 120.0075 120.7603 119.2321 119.9917 120.7989 119.2094 120.0198 119.9836 119.9966 120.0054 120.0876 119.9071 119.9963 118.5572 121.4465 120.0026 119.7892 120.2082 110.6466 110.6493 111.7441 109.685 106.9928 106.9869 110.3078 110.3238 112.0044 109.1494 107.4954 107.4509 122.0979 112.4772 125.4249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 11 11 6 6 11 11 6 6 6 9 9 9 9 9 12 12 8 8 12 12 8 8 9 9 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 6 6 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 4 5 3 7 1 5 1 5 7 13 7 13 15 16 17 15 16 17 1 4 1 4 7 14 7 14 18 19 20 18 19 20 4 13 4 13 5 14 5 14 2 3 2 3 0.0238 179.9612 -0.0263 -179.9659 179.9374 0.0 -0.1224 179.9403 -0.0047 179.9866 -179.9459 0.0454 -60.8318 60.9499 -179.9437 119.1089 -119.1094 -0.003 -179.9326 0.0047 -0.0203 179.9171 -0.0047 179.9809 -179.9185 0.0672 -60.7249 59.943 179.5864 119.1882 -120.144 -0.5006 0.0047 -179.9864 179.9765 -0.0146 0.0 -179.9856 -179.9718 0.0426 -0.0604 -179.9977 179.9114 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4030 LenP2D= 14227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.10D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00853 0.00855 0.01370 0.01598 0.01637 0.01916 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.02166 0.02204 0.06003 0.06992 0.07171 0.07224 0.07291 0.13634 0.15378 0.16000 0.16000 0.16000 0.16000 0.16001 0.16064 0.16234 0.16385 0.21313 0.22763 0.23495 0.23679 0.25000 0.25000 0.25095 0.25317 0.30056 0.32812 0.33095 0.33879 0.34167 0.34226 0.34235 0.34240 0.34375 0.34908 0.35112 0.35408 0.41761 0.42154 0.42921 0.45386 0.46488 0.46705 0.50629 0.51232 0.52385 0.53316 0.84222 RFO step: Lambda=-5.33402873D-07. 1 2 0.00051378 0.00000021 0.00000024 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.65573 1.87053 2.66520 1.87925 2.37616 2.69286 2.66219 2.86996 2.68996 2.65899 2.85964 2.67867 2.68380 2.79445 2.06722 2.06985 2.09606 2.09605 2.08230 2.08889 2.08875 2.08335 1.93800 1.88648 2.05822 2.10074 2.12422 2.05018 2.09638 2.13663 2.12026 2.02074 2.14219 2.08984 2.12872 2.06462 2.10844 2.09726 2.07749 2.11750 2.09873 2.06695 1.95927 1.95924 1.92922 1.88347 1.86373 1.86377 1.93892 1.93893 1.93620 1.85442 1.89619 1.89662 2.10942 1.96919 2.20457 0.00047 -3.14115 0.00027 3.14127 3.14151 -0.00006 -0.00006 3.14156 0.00005 -3.14158 -3.14157 -0.00001 -1.06249 1.06291 -3.14137 2.07912 -2.07865 0.00025 -3.14157 -0.00001 -0.00009 3.14148 0.00008 -3.14148 -3.14140 0.00023 -1.03575 1.02461 3.13630 2.10572 -2.11710 -0.00541 0.00002 -3.14153 3.14155 -0.00001 -0.00009 3.14147 3.14157 -0.00006 0.00036 3.14131 -3.14131 -0.00035 -0.00026 -0.00008 0.00012 -0.00003 -0.00015 0.00003 0.00012 0.00007 -0.00004 0.00007 0.00007 0.00010 0.00003 0.00019 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00008 0.00001 0.00010 0.00006 0.00003 -0.00008 0.00009 0.00002 -0.00011 0.00001 0.00008 -0.00009 -0.00007 0.00006 0.00002 0.00000 -0.00008 0.00008 0.00002 -0.00008 0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00036 -0.00010 -0.00048 -0.00017 0.00004 0.00015 0.00012 0.00018 -0.00006 0.00011 0.00019 0.00009 -0.00002 0.00015 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00005 0.00024 0.00010 0.00014 0.00003 -0.00018 0.00020 0.00003 -0.00023 0.00010 0.00016 -0.00026 -0.00007 0.00001 0.00006 -0.00001 -0.00022 0.00023 0.00000 -0.00019 0.00019 0.00003 0.00004 0.00004 0.00001 -0.00007 -0.00007 0.00009 0.00009 0.00004 0.00016 -0.00019 -0.00020 0.00049 -0.00020 -0.00029 -0.00001 0.00000 -0.00020 0.00022 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00017 0.00015 -0.00001 -0.00017 0.00014 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00023 0.00022 -0.00023 0.00021 -0.00034 -0.00013 0.00052 0.00003 -0.00028 -0.00013 0.00015 0.00003 -0.00014 0.00005 0.00004 0.00011 0.00003 0.00035 -0.00003 0.00000 0.00003 0.00003 0.00008 0.00002 0.00004 0.00017 -0.00011 0.00065 0.00018 0.00010 -0.00028 0.00024 0.00010 -0.00034 -0.00004 0.00031 -0.00027 -0.00023 0.00018 0.00005 0.00004 -0.00039 0.00035 0.00004 -0.00033 0.00028 0.00001 0.00002 -0.00016 -0.00004 0.00009 0.00008 0.00008 0.00009 -0.00010 0.00029 -0.00016 -0.00021 -0.00031 0.00015 0.00016 0.00002 0.00000 -0.00005 0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00024 0.00072 0.00045 0.00025 0.00073 0.00046 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00008 -0.00005 0.00008 -0.00070 -0.00023 0.00005 -0.00014 -0.00024 0.00002 0.00027 0.00021 -0.00020 0.00015 0.00024 0.00020 0.00001 0.00050 -0.00003 -0.00001 0.00006 0.00006 0.00008 0.00003 0.00005 0.00023 0.00013 0.00075 0.00032 0.00013 -0.00046 0.00044 0.00013 -0.00057 0.00007 0.00046 -0.00053 -0.00030 0.00020 0.00011 0.00002 -0.00061 0.00059 0.00005 -0.00052 0.00047 0.00005 0.00006 -0.00011 -0.00003 0.00002 0.00001 0.00017 0.00018 -0.00006 0.00045 -0.00034 -0.00040 0.00018 -0.00006 -0.00012 0.00002 0.00000 -0.00026 0.00029 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00087 0.00043 0.00008 0.00087 0.00044 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00028 0.00029 -0.00028 0.00029 2.65502 1.87030 2.66525 1.87911 2.37592 2.69289 2.66246 2.87018 2.68976 2.65914 2.85987 2.67887 2.68381 2.79495 2.06720 2.06984 2.09612 2.09611 2.08238 2.08892 2.08880 2.08357 1.93814 1.88723 2.05855 2.10087 2.12377 2.05061 2.09651 2.13606 2.12032 2.02121 2.14166 2.08954 2.12892 2.06473 2.10846 2.09665 2.07808 2.11755 2.09821 2.06743 1.95932 1.95930 1.92910 1.88344 1.86375 1.86378 1.93909 1.93912 1.93614 1.85487 1.89585 1.89622 2.10960 1.96913 2.20445 0.00049 -3.14115 0.00002 3.14155 3.14150 -0.00004 -0.00008 3.14156 0.00004 -3.14157 -3.14157 0.00001 -1.06253 1.06292 -3.14138 2.07908 -2.07866 0.00023 -3.14156 -0.00002 -0.00007 3.14147 0.00009 -3.14148 -3.14140 0.00022 -1.03568 1.02547 3.13673 2.10580 -2.11623 -0.00497 0.00003 -3.14154 3.14155 -0.00002 -0.00010 3.14147 3.14156 -0.00005 0.00008 -3.14158 -3.14159 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000054 0.001892 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.320514e-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 1 1 2 2 3 4 4 4 5 5 5 7 7 7 8 9 10 10 10 11 11 11 6 21 12 22 12 6 8 10 6 9 11 8 9 12 13 14 15 16 17 18 19 20 1.4053 0.9898 1.4104 0.9945 1.2574 1.425 1.4088 1.5187 1.4235 1.4071 1.5133 1.4175 1.4202 1.4788 1.0939 1.0953 1.1092 1.1092 1.1019 1.1054 1.1053 1.1025 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 12 6 6 8 6 6 9 1 1 4 8 8 9 4 4 7 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 21 22 8 10 10 9 11 11 4 5 5 9 12 12 7 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 7 7 111.0395 108.0876 117.9276 120.3635 121.709 117.4665 120.1138 122.4197 121.4817 115.7802 122.7382 119.7392 121.9668 118.2939 120.8045 120.164 119.0315 121.324 120.2483 118.4276 112.2581 112.2563 110.536 107.9148 106.7838 106.7862 111.0918 111.0928 110.9363 106.2504 108.6438 108.6684 120.861 112.8263 126.3127 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 21 21 22 22 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 11 11 6 6 11 11 6 6 6 9 9 9 9 9 12 12 8 8 12 12 8 8 9 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 6 6 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 4 5 3 7 1 5 1 5 7 13 7 13 15 16 17 15 16 17 1 4 1 4 7 14 7 14 18 19 20 18 19 20 4 13 4 13 5 14 5 14 2 3 2 0.0271 -179.9745 0.0157 179.9814 179.995 -0.0032 -0.0036 179.9982 0.0027 -179.9993 -179.9987 -0.0007 -60.8764 60.9005 -179.987 119.125 -119.0981 0.0144 -179.9987 -0.0004 -0.005 179.9933 0.0046 -179.9933 -179.9889 0.0131 -59.3443 58.7057 179.6966 120.6491 -121.3009 -0.31 0.0014 -179.9966 179.9973 -0.0008 -0.0052 179.9928 179.9988 -0.0032 0.0204 -180.0162 -179.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257821 0.000000 6.402837 2.272959 0.000000 2.389773 4.069143 4.803670 0.000000 2.389391 4.756401 4.265708 2.416181 0.000000 1.364164 4.928897 5.060381 1.394977 1.395037 0.000000 4.153913 2.341349 2.392489 2.415809 2.416097 2.789750 0.000000 3.661685 2.674508 3.624178 1.394775 2.789970 2.416088 1.394814 0.000000 3.661412 3.635491 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-0.00029 -0.14675 -0.03463 -0.04996 0.44578 0.00057 0.53464 -0.62045 0.00134 -0.27871 0.25590 -0.03488 0.00576 0.00040 0.04688 0.55558 -0.00257 0.12841 0.58135 0.00290 0.00132 0.34154 -0.08295 -0.13616 -0.34424 -0.00165 0.08495 0.00786 0.10211 -0.31547 0.24325 0.01220 -0.24624 0.16418 -0.51731 0.00954 0.28791 -0.00072 -0.15428 0.07478 0.11450 0.06633 0.17282 -0.00145 0.13488 -0.38056 0.26324 -0.01075 -0.13991 0.08582 -0.00191 -1.65055 0.70720 -0.49021 -0.19391 -0.29166 -0.05468 0.17218 0.81747 -0.27189 0.94676 0.05174 -0.27052 0.25247 -0.01278 0.07893 0.34954 -0.43963 -0.13152 -0.10840 0.06232 -0.28132 0.05379 -0.15064 -0.05233 -0.35853 -0.02240 0.06379 0.01295 -0.06828 -0.01246 -0.02049 -0.03128 -0.01531 -0.02852 -0.00890 -0.00631 -0.00546 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13221 0.85953 0.94481 0.87724 1.05229 1.13788 1.30133 0.26219 0.30704 0.51954 1.13226 0.85947 0.94775 0.87270 1.06123 1.14867 1.27327 0.26555 0.35904 0.51710 1.13248 0.85922 0.97108 0.85002 1.23244 1.13618 1.02783 0.36595 0.30118 0.37863 1.17426 0.81395 0.74974 0.33131 0.93276 0.89551 0.80861 -0.13295 -0.17067 0.24552 1.17430 0.81394 0.75577 0.33798 0.93118 0.90640 0.78778 -0.16583 -0.16868 0.22257 1.17434 0.81378 0.77123 0.32976 0.77087 0.98485 0.82359 0.06454 0.08135 0.18858 1.17423 0.81392 0.75528 0.38029 0.89575 0.94327 0.82540 -0.05474 -0.24403 0.23619 1.17434 0.81388 0.75119 0.57825 0.92820 0.95114 0.75400 0.11131 0.25260 0.22443 1.17435 0.81389 0.75170 0.57664 0.92783 0.95131 0.75281 0.16999 0.24647 0.21820 1.17413 0.81430 0.72045 0.74049 0.93358 0.90054 0.92692 0.27631 0.18692 0.19955 1.17414 0.81430 0.72455 0.71660 0.93543 0.88531 0.93585 0.20714 0.17022 0.23262 1.17453 0.81382 0.80672 0.18465 0.94036 0.80728 0.74073 0.15597 0.10371 0.17480 0.51587 0.20311 0.51444 0.20311 0.51245 0.25353 0.51248 0.25364 0.51210 0.22682 0.51123 0.25097 0.51120 0.25101 0.51479 0.25997 0.49118 0.13367 0.47699 0.13899 2.3055 3.2660 -0.0013 3.9977 -66.1350 -64.5006 -71.6768 -1.9938 -0.0098 -0.0001 1.3024 2.9369 -4.2393 -1.9938 -0.0098 -0.0001 -28.4653 -0.0901 -0.0160 13.4241 56.7618 0.0207 -4.0625 -1.5241 0.0065 -0.0039 -1632.5327 -930.3101 -84.3322 -77.7850 -0.1173 -2.1965 -0.0598 -0.0289 0.0571 -460.3664 -312.7292 -179.1990 -0.0218 -0.0336 1.9987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408522 0.000000 6.474179 2.321544 0.000000 2.469268 4.186730 4.897809 0.000000 2.396110 4.871749 4.312946 2.500169 0.000000 1.405350 5.025028 5.106673 1.425002 1.423465 0.000000 4.206704 2.407076 2.443371 2.457479 2.464678 2.802397 0.000000 3.730198 2.778061 3.708547 1.408771 2.855010 2.428108 1.417491 0.000000 3.677225 3.713449 2.906264 2.843529 1.407077 2.419449 1.420206 2.454283 0.000000 2.928739 5.139351 6.252952 1.518719 3.881397 2.554418 3.860027 2.557388 4.361965 0.000000 2.794246 6.248300 5.301172 3.874340 1.513254 2.545125 3.865893 4.367842 2.559859 5.095517 0.000000 5.684048 1.410364 1.257409 3.822440 3.795777 4.280561 1.478760 2.532886 2.488902 5.090138 5.047251 0.000000 4.634857 2.404777 4.004418 2.174865 3.948739 3.428766 2.170478 1.093928 3.439792 2.778346 5.461704 2.747474 0.000000 4.567382 4.051664 2.568850 3.938466 2.175394 3.423569 2.167433 3.436375 1.095317 5.457057 2.789855 2.664192 4.328050 0.000000 2.943714 5.858344 6.902182 2.193843 4.252579 2.899684 4.516034 3.296433 4.884028 1.109189 5.313876 5.772318 3.546282 5.961068 0.000000 2.943961 5.857958 6.901956 2.193816 4.252677 2.899813 4.515906 3.296254 4.884032 1.109182 5.313992 5.772141 3.546013 5.961107 1.793729 0.000000 4.013058 4.804224 6.292893 2.166750 4.665740 3.465213 4.065592 2.650960 4.873712 1.101905 5.998065 5.059252 2.411820 5.944450 1.774923 1.774946 0.000000 2.766993 6.877000 6.016918 4.215820 2.171578 2.859483 4.507855 4.866821 3.290562 5.279744 1.105394 5.725602 5.941413 3.561130 5.559526 5.265633 6.237261 0.000000 2.758378 6.880533 6.023006 4.212830 2.171532 2.855216 4.510499 4.866754 3.294144 5.274838 1.105317 5.729939 5.941381 3.567068 5.260486 5.552967 6.233294 1.768455 0.000000 3.884498 6.334534 4.998390 4.666105 2.167401 3.461757 4.083607 4.889371 2.666254 6.004278 1.102459 5.012375 5.961144 2.437067 6.274137 6.275794 6.829396 1.793454 1.793668 0.000000 0.989840 6.686303 7.060219 2.521779 3.244735 1.988369 4.680687 3.916267 4.402848 2.419953 3.782437 6.147600 4.653495 5.373433 2.289236 2.289852 3.517232 3.708338 3.699565 4.868958 0.000000 7.358822 0.994454 2.367908 5.176075 5.694429 5.964636 3.253447 3.767440 4.439531 6.125307 6.999227 1.961877 3.371183 4.581920 6.835515 6.835070 5.747208 7.649897 7.654319 6.967050 7.667385 0.000000 1.4931100 0.6438857 0.4524558 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4020 LenP2D= 14121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.63D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.645722933961 -573.650915517485 -0.005192583524 -573.819878172773 -0.168962655288 -573.237878648720 0.581999524054 -573.873042012793 -0.635163364073 -573.925813775781 -0.052771762988 -573.926725676108 -0.000911900327 -573.926795611471 -0.000069935363 -573.926805342602 -0.000009731131 -573.926807704973 -0.000002362371 -573.926859669561 -0.000051964588 -573.926859841248 -0.000000171687 -573.926859829699 0.000000011549 -573.926859928383 -0.000000098684 -573.926859937929 -0.000000009546 -573.926859938422 -0.000000000492 -573.926859938458 -0.000000000037 -573.926859938470 -0.000000000012 -573.926859938474 -0.000000000003 -573.926859938 19 5.720676423133e+02 -2.706674744463e+03 8.783101367247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.07041074e-01 1.28493082e+00 -5.27442894e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022441516 -0.023185407 0.000047863 -0.005714043 0.033032232 -0.000017895 -0.021891818 -0.029068885 -0.000036835 -0.013640671 0.018975745 0.000093174 -0.001316314 -0.023925334 -0.000044263 -0.014168598 0.005363767 -0.000093027 -0.008139711 0.005597227 -0.000027622 0.007571629 0.007611032 0.000000836 0.002947156 -0.003640484 0.000016779 0.002497718 0.004108828 -0.000027556 0.003825220 -0.005318441 0.000223152 0.012352048 -0.005331022 0.000085333 -0.005020159 0.001227529 0.000000823 -0.003489633 -0.002980226 0.000011051 0.007538809 0.004316451 0.005852589 0.007568056 0.004339994 -0.005867791 -0.002423539 0.002016123 -0.000000733 0.007734680 -0.001639685 -0.002812519 0.007750016 -0.001563395 0.002625945 -0.004481625 -0.002665798 -0.000023218 0.007831123 0.015652323 -0.000005416 -0.009771859 -0.002922576 -0.000000671 0.033032232 0.009673666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.938204338581 -573.938259218579 -0.000054879998 -573.938258776312 0.000000442267 -573.938259499653 -0.000000723341 -573.938259610313 -0.000000110660 -573.938259642517 -0.000000032204 -573.938259643085 -0.000000000569 -573.938259643157 -0.000000000072 -573.938259643171 -0.000000000013 -573.938259643176 -0.000000000006 -573.938259643 10 5.712161312912e+02 -2.681654385703e+03 8.663313024146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.807110 -18.802023 -18.755478 -10.028978 -9.977299 -9.929594 -9.923011 -9.921709 -9.916635 -9.915922 -9.912184 -9.890869 -1.005606 -0.985247 -0.924335 -0.793037 -0.725769 -0.709863 -0.645234 -0.625546 -0.603578 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2.559467 2.455850 2.538208 2.298274 2.553937 2.618494 3.220933 2.741641 2.851113 3.058914 2.597971 3.035627 2.906651 2.828117 2.869599 2.530986 2.842372 2.956994 2.536395 2.784644 2.893812 2.926132 2.986080 2.693104 2.636773 2.746381 2.725704 2.907027 4.835787 5.052275 5.199060 57.411534 57.408804 57.412568 57.403953 57.396547 57.396306 57.387671 57.396457 57.383990 105.853805 105.845786 105.841222 5.712161312912D+02 PT636.300S 2017-07-12T15:31:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.394052 -0.437056 -0.254998 0.351963 0.404586 -0.002883 0.274434 -0.539341 -0.583184 -0.873191 -0.796157 0.097428 0.281017 0.282450 0.234021 0.233882 0.261084 0.237803 0.237789 0.225241 0.375148 0.384017 0.00000 -9.92959 -9.92301 -9.92171 -9.91664 -9.91592 -9.91218 -9.89087 -1.00561 -0.98525 -0.92434 -0.79304 -0.72577 -0.70986 -0.64523 -0.62555 -0.60358 -0.54409 -0.53509 -0.49468 -0.45538 -0.44388 -0.40445 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85944 0.94853 0.89791 1.02458 1.12947 1.30105 0.26781 0.32489 0.52716 1.13236 0.85939 0.95178 0.89459 1.03787 1.13327 1.27348 0.26411 0.37746 0.52519 1.13253 0.85917 0.97449 0.85863 1.22424 1.12212 1.02851 0.37210 0.30373 0.38475 1.17433 0.81402 0.74791 0.37000 0.91725 0.88152 0.80500 -0.14574 -0.17108 0.24410 1.17436 0.81397 0.75549 0.37118 0.92077 0.89349 0.77972 -0.14510 -0.16808 0.22279 1.17446 0.81380 0.76934 0.41490 0.74693 0.96859 0.80847 0.04985 0.06524 0.20259 1.17429 0.81400 0.75206 0.41364 0.87947 0.92872 0.82225 -0.07080 -0.23614 0.24133 1.17438 0.81393 0.75102 0.59323 0.92068 0.94276 0.74792 0.10858 0.23500 0.22840 1.17439 0.81392 0.75141 0.59334 0.92331 0.94218 0.74415 0.15121 0.23435 0.22425 1.17418 0.81433 0.71857 0.75050 0.92383 0.89004 0.92068 0.27165 0.19031 0.20838 1.17418 0.81432 0.72324 0.72700 0.92613 0.87698 0.93178 0.20528 0.17073 0.23389 1.17464 0.81384 0.80477 0.24908 0.92058 0.79260 0.72625 0.14726 0.09873 0.18325 0.51207 0.20984 0.51085 0.21154 0.50677 0.25928 0.50677 0.25921 0.50927 0.23316 0.50645 0.25344 0.50647 0.25332 0.51114 0.26738 0.48267 0.14462 0.47321 0.14532 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 O O O C C C C C C C C C H H H H H H H H H H -0.413146 -0.449501 -0.260264 0.362701 0.381410 -0.014177 0.281170 -0.515913 -0.552522 -0.862473 -0.783513 0.089003 0.278089 0.277615 0.233953 0.234017 0.257569 0.240102 0.240214 0.221475 0.372711 0.381477 0.00000 1.05102787e+00 1.18932641e+00 -1.97488958e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6714 3.0230 -0.0005 4.0342 -65.6952 -64.8483 -72.4225 -1.0248 0.0017 0.0024 1.9601 2.8071 -4.7672 -1.0248 0.0017 0.0024 -19.5641 -0.5016 -0.0338 18.2394 53.6627 0.0061 -2.9405 -1.6316 -0.0087 0.0065 -1670.5522 -956.0782 -85.8509 -67.7778 0.2223 2.0786 -0.0304 0.0766 0.0230 -484.9239 -327.7854 -185.8012 0.0018 0.0043 2.8478 0 -573.9382596 4.239E-9 8.655E-5 1.4573006,2.0869923,-3.5442929,-0.7619311,0.0012921,0.0017818 C01 [X(C9H10O3)] 1.0510279 1.1893264 -0.0001975 @ -0.000238097 0.000111678 -0.000000522 -0.000105288 0.000035884 0.000020491 0.000094607 0.000117302 0.000028169 0.000039546 -0.000092022 -0.000002038 0.000004077 0.000197991 -0.000002895 0.000378284 -0.000116480 -0.000003328 0.000090469 -0.000041796 0.000019946 -0.000111859 0.000057027 0.000004930 -0.000091300 -0.000018214 0.000008915 -0.000003238 0.000046348 -0.000000304 0.000080351 0.000053101 -0.000009390 -0.000202157 -0.000242827 -0.000073297 0.000060533 0.000036214 -0.000000551 0.000055108 -0.000037828 -0.000000240 0.000020917 0.000008672 0.000017242 0.000021584 0.000010131 -0.000017480 -0.000036449 0.000017062 -0.000000695 -0.000008934 -0.000023661 -0.000030910 -0.000012696 -0.000031105 0.000040524 -0.000030632 -0.000069755 0.000000149 -0.000026268 -0.000068687 0.000000079 0.000021443 0.000050964 0.000001204 156.09449999999998 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138387 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20437.inp" -scrdir="/scratch/" chk=000138387-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 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 (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| 0.000346 0.000084 0.010217 0.002446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.675553e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.1687117452 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408521 0.000000 6.474179 2.321543 0.000000 2.469268 4.186729 4.897809 0.000000 2.396109 4.871748 4.312947 2.500168 0.000000 1.405349 5.025028 5.106674 1.425002 1.423464 0.000000 4.206704 2.407076 2.443371 2.457479 2.464678 2.802398 0.000000 3.730198 2.778061 3.708547 1.408771 2.855010 2.428109 1.417491 0.000000 3.677225 3.713449 2.906264 2.843529 1.407078 2.419450 1.420206 2.454283 0.000000 2.928738 5.139351 6.252953 1.518720 3.881396 2.554418 3.860027 2.557389 4.361966 0.000000 2.794245 6.248300 5.301172 3.874339 1.513254 2.545124 3.865893 4.367842 2.559859 5.095516 0.000000 5.684049 1.410363 1.257409 3.822440 3.795778 4.280562 1.478760 2.532886 2.488903 5.090138 5.047252 0.000000 4.634856 2.404777 4.004417 2.174865 3.948738 3.428766 2.170478 1.093928 3.439791 2.778346 5.461703 2.747473 0.000000 4.567381 4.051664 2.568851 3.938465 2.175393 3.423568 2.167432 3.436375 1.095317 5.457057 2.789855 2.664192 4.328050 0.000000 2.943714 5.858344 6.902181 2.193844 4.252578 2.899684 4.516034 3.296432 4.884028 1.109188 5.313876 5.772318 3.546281 5.961067 0.000000 2.943961 5.857957 6.901956 2.193816 4.252676 2.899813 4.515906 3.296254 4.884032 1.109182 5.313992 5.772141 3.546013 5.961106 1.793729 0.000000 4.013058 4.804224 6.292893 2.166751 4.665740 3.465213 4.065593 2.650960 4.873712 1.101905 5.998065 5.059252 2.411820 5.944450 1.774923 1.774945 0.000000 2.766993 6.877000 6.016918 4.215820 2.171578 2.859483 4.507855 4.866821 3.290562 5.279744 1.105393 5.725602 5.941412 3.561129 5.559526 5.265633 6.237261 0.000000 2.758377 6.880532 6.023006 4.212829 2.171531 2.855215 4.510498 4.866753 3.294143 5.274838 1.105316 5.729939 5.941380 3.567067 5.260486 5.552966 6.233293 1.768454 0.000000 3.884497 6.334534 4.998391 4.666105 2.167401 3.461756 4.083607 4.889371 2.666254 6.004278 1.102459 5.012376 5.961143 2.437066 6.274137 6.275794 6.829396 1.793453 1.793668 0.000000 0.989841 6.686303 7.060220 2.521779 3.244735 1.988369 4.680688 3.916268 4.402849 2.419952 3.782438 6.147600 4.653495 5.373433 2.289236 2.289852 3.517232 3.708338 3.699565 4.868959 0.000000 7.358823 0.994455 2.367909 5.176075 5.694430 5.964637 3.253448 3.767440 4.439532 6.125308 6.999227 1.961877 3.371183 4.581921 6.835515 6.835070 5.747209 7.649897 7.654319 6.967050 7.667386 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,11,8,9,4,5,7,6,12,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4s5;;s4s7;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4931103 0.6438856 0.4524558 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= 4278 NPrTT= 22018 LenC2= 4020 LenP2D= 14121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.63D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.667861126294 -573.645156206749 0.022704919545 -573.821713279133 -0.176557072384 -573.744937943441 0.076775335693 -573.911511253457 -0.166573310016 -573.937594045894 -0.026082792437 -573.938078465513 -0.000484419619 -573.938213847744 -0.000135382231 -573.938222362516 -0.000008514772 -573.938223061964 -0.000000699448 -573.938264660325 -0.000041598361 -573.938264779679 -0.000000119354 -573.938264777824 0.000000001855 -573.938264889635 -0.000000111811 -573.938264900903 -0.000000011268 -573.938264901116 -0.000000000213 -573.938264901205 -0.000000000089 -573.938264901201 0.000000000005 -573.938264901 18 5.712161186624e+02 -2.681654409015e+03 8.663313137065e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 4.17D+02 1.67D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.25D+02 3.04D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 5.01D-01 1.15D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.37D-04 2.12D-03. 44 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.17D-08 1.67D-05. 10 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.37D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.82D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.688 -2.888 123.587 -0.018 -0.009 53.201 318.549 -16.013 243.152 -0.040 -0.019 80.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.500S 2017-07-12T15:34:39.000+02:00 -18.80711 -18.80202 -18.75548 -10.02898 -9.97730 -9.92959 -9.92301 -9.92171 -9.91664 -9.91592 -9.91218 -9.89087 -1.00561 -0.98525 -0.92433 -0.79304 -0.72577 -0.70986 -0.64523 -0.62555 -0.60358 -0.54409 -0.53509 -0.49468 -0.45538 -0.44388 -0.40445 -0.40338 -0.38844 -0.38818 -0.37753 -0.37456 -0.37210 -0.35321 -0.34026 -0.33646 -0.33380 -0.31943 -0.30053 -0.29739 -0.26672 -0.22629 -0.22612 -0.20726 -0.07977 -0.04051 0.00956 0.01738 0.04534 0.09123 0.09414 0.10504 0.10726 0.13318 0.13775 0.14945 0.15586 0.16230 0.16497 0.16981 0.18194 0.19189 0.21575 0.22738 0.23575 0.24304 0.25250 0.25976 0.27220 0.27920 0.28575 0.30171 0.31266 0.31786 0.34581 0.36107 0.36834 0.38494 0.38603 0.38815 0.39273 0.39841 0.43181 0.43760 0.44296 0.44795 0.47996 0.48295 0.49351 0.51804 0.52645 0.58217 0.59203 0.60924 0.63538 0.65376 0.66156 0.69542 0.71682 0.71859 0.74371 0.76282 0.79998 0.83244 0.84752 0.85910 0.88918 0.90225 0.94026 0.96091 0.97949 1.00255 1.04249 1.06287 1.07361 1.07586 1.08809 1.11033 1.15236 1.16393 1.19599 1.26823 1.31555 1.32252 1.42328 1.58426 1.70548 1.73018 22.26500 22.47307 22.57116 22.58748 22.62249 22.63881 22.66785 22.72509 22.79226 41.46736 41.50581 41.55308 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 O O O C C C C C C C C C H H H H H H H H H H -0.413143 -0.449496 -0.260264 0.362714 0.381411 -0.014191 0.281166 -0.515917 -0.552522 -0.862469 -0.783515 0.089003 0.278089 0.277614 0.233955 0.234019 0.257571 0.240102 0.240213 0.221472 0.372711 0.381476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.040432 -0.068020 -0.260264 0.362714 0.381411 -0.014191 0.281166 -0.237827 -0.274907 -0.136925 -0.081728 0.089003 0.00000 -1.03641264e+00 1.20208786e+00 1.96896437e-04 1.57688194e+02 -2.88756530e+00 1.23586957e+02 -1.77099983e-02 -9.39621890e-03 5.32013387e+01 -7.7146 0.0002 0.0003 0.0005 2.6779 9.2428 65.8528 92.7786 105.0495 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 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 65.8512 92.7519 105.0483 141.5260 148.4388 162.1142 234.9605 263.3995 303.3789 322.1673 338.4541 364.0682 394.7694 503.1139 504.3818 528.5980 542.1205 567.6585 603.4784 611.2629 717.0157 729.6669 754.9696 906.8818 916.7988 933.6920 937.7131 983.3648 1023.2163 1047.3114 1051.8108 1054.6510 1127.9194 1171.5066 1221.9588 1267.1210 1280.2559 1350.6354 1395.7909 1400.9255 1410.3333 1429.4285 1436.9677 1457.1962 1478.8615 1482.8046 1494.3324 1607.8972 1620.9601 1642.0050 2953.6443 2986.7609 3021.8358 3064.5423 3092.1958 3099.1617 3150.5500 3164.7882 3532.1763 3571.8928 8.5714 1.1391 3.0438 2.1858 1.3134 5.4247 2.8285 2.6646 3.6591 5.4699 8.3870 1.1397 5.8862 3.0957 5.0908 2.2887 5.9039 3.4718 1.4713 4.3627 6.0875 4.7566 3.7013 7.3139 1.3393 1.4565 3.0116 1.7009 1.5648 1.5181 1.5355 2.3431 1.7701 1.6585 2.4289 1.3862 1.9804 5.3777 1.4386 1.3071 3.3539 2.9335 1.8128 1.0449 1.0435 1.2703 1.5362 7.1896 6.1596 8.3643 1.0405 1.0368 1.0981 1.0968 1.0940 1.1004 1.0923 1.0926 1.0641 1.0653 0.0219 0.0058 0.0198 0.0258 0.0171 0.0840 0.0920 0.1089 0.1984 0.3345 0.5661 0.0890 0.5405 0.4617 0.7630 0.3768 1.0223 0.6591 0.3157 0.9604 1.8440 1.4921 1.2430 3.5441 0.6632 0.7481 1.5602 0.9691 0.9653 0.9811 1.0009 1.5355 1.3268 1.3411 2.1369 1.3113 1.9125 5.7799 1.6513 1.5115 3.9305 3.5316 2.2054 1.3073 1.3446 1.6456 2.0212 10.9515 9.5356 13.2870 5.3480 5.4492 5.9077 6.0690 6.1633 6.2269 6.3881 6.4477 7.8219 8.0079 0.7790 0.0094 0.0608 1.9821 0.6726 0.4099 4.0699 3.2465 3.0424 0.3444 3.2903 117.5466 6.0342 5.0999 24.7302 48.4392 0.5361 21.4945 101.2558 36.1300 18.4190 9.0165 22.6614 30.1412 4.4477 16.8810 10.8006 77.4825 30.7427 7.2502 8.9313 194.2468 288.0142 92.9640 2.6704 32.4003 15.8714 149.8384 13.8828 16.1699 9.8154 16.5227 22.1052 13.8129 15.5020 20.8789 41.6741 78.7876 37.0960 299.2294 34.6486 24.3498 22.0818 16.3064 9.9602 15.4271 2.2463 0.9213 44.7076 48.6952 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.49 0.00 0.00 -0.45 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.03 0.02 -0.07 -0.20 -0.02 0.07 -0.20 0.00 0.00 -0.23 0.08 0.03 0.24 -0.08 -0.03 0.24 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 0.41 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.04 -0.03 0.01 0.04 0.03 0.01 0.00 0.00 -0.08 0.42 -0.26 0.30 -0.42 0.26 0.30 0.00 0.00 -0.55 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.25 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 -0.13 -0.20 -0.11 0.08 0.20 0.11 0.08 0.00 0.00 -0.32 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