Gaussian 09 GINC-KIMIK2153 CBGUSER 000000354 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.07189999999997 0 1 AuxInfo=1/0/N:8,6,10,7,11,9,12,3,1,2,4,5/CRV:1.3,3.3,5.3,6.3,7.3,8.1,10.1,12.1/rA:20OO1O1OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s8;s3s10;s4s5s11;s6;s6;s7;s7;s8;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22718.inp" -scrdir="/scratch/" chk=000000354.chk nprocshared=12 mem=21GB #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 000000354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 10 10 11 9 19 9 11 12 20 12 7 8 13 14 9 15 16 10 17 11 18 12 1.3563 0.9809 1.2241 1.2227 1.3399 0.9809 1.2136 1.5245 1.5015 1.0972 1.0975 1.5072 1.0959 1.0961 1.3396 1.0871 1.4799 1.0855 1.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 7 7 7 8 8 13 6 6 6 9 9 15 6 6 10 1 1 2 8 8 11 3 3 10 4 4 5 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 8 13 14 13 14 14 9 15 16 15 16 16 10 17 17 2 7 7 11 18 18 10 12 12 5 11 11 111.9104 112.2631 111.2042 109.9981 109.9635 108.4167 110.7389 106.3921 110.8282 110.3244 110.2407 108.1274 108.2237 109.0307 123.2015 116.6876 120.1076 123.4369 112.5744 123.9848 123.3063 119.8912 116.8025 122.7967 117.2724 119.9241 128.3938 109.2541 122.3368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 6 6 15 15 16 16 6 6 17 17 8 8 18 18 3 3 10 10 1 1 4 4 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 10 10 10 10 11 11 11 11 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 7 5 11 9 15 16 9 15 16 9 15 16 10 17 10 17 10 17 1 2 1 2 1 2 11 18 11 18 3 12 3 12 4 5 4 5 -0.2642 -179.5658 -0.6301 -179.21 179.5877 59.859 -60.6177 -60.293 179.9783 59.5016 56.5607 -63.1679 176.3553 -118.7848 61.8734 120.1638 -59.178 3.7959 -175.5459 177.9046 -1.3926 -61.0598 119.6431 56.9103 -122.3869 -179.6532 0.2761 -0.333 179.5963 -1.2958 179.6806 178.7729 -0.2507 -0.0063 -178.6891 179.0703 0.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3433 LenP2D= 11841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00161 0.00361 0.00834 0.01030 0.01616 0.02009 0.02248 0.02484 0.02835 0.03712 0.04004 0.04203 0.04669 0.05245 0.05263 0.05475 0.09025 0.09440 0.12745 0.13137 0.14407 0.15971 0.16046 0.16176 0.21373 0.21684 0.21955 0.21972 0.23661 0.23936 0.25055 0.25222 0.26960 0.29262 0.29717 0.31767 0.32605 0.33723 0.33958 0.34069 0.34086 0.34450 0.34894 0.35322 0.36971 0.43783 0.51276 0.51571 0.56192 0.57118 0.88043 0.94429 0.98783 RFO step: Lambda=-2.95959351D-08. 1 2 3 0.00209839 0.00000233 0.00000000 0.00000166 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64747 1.88205 2.36192 2.38386 2.61492 1.88314 2.36903 2.92559 2.84149 2.09705 2.08646 2.86851 2.08763 2.09446 2.58233 2.08374 2.79585 2.06990 2.92645 1.90994 1.91305 1.95060 1.88253 1.92299 1.90994 1.93845 1.85602 1.95309 1.94767 1.93445 1.89919 1.87645 1.84861 2.18772 2.04674 2.04868 2.13464 1.93479 2.21370 2.11177 2.12838 2.04303 2.18631 2.10961 1.98727 2.15604 1.96107 2.16608 0.01097 -3.11939 -0.00010 -3.14117 -2.98953 1.16073 -0.89508 -0.88938 -3.02230 1.20507 1.12966 -1.00326 -3.05907 -2.21527 0.93716 1.98387 -1.14689 -0.05998 3.09244 -2.95880 0.19466 -0.79840 2.35506 1.19631 -1.93341 -3.12750 0.01334 0.00326 -3.13909 -0.00371 3.14009 3.13860 -0.00078 0.01956 -3.12152 -3.12414 0.01797 0.00003 -0.00001 -0.00002 0.00006 0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00000 -0.00005 0.00004 0.00012 -0.00002 -0.00007 0.00017 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00014 0.00003 -0.00015 -0.00007 0.00000 -0.00024 0.00001 -0.00005 0.00011 0.00002 0.00017 -0.00004 -0.00017 0.00001 0.00003 0.00010 0.00009 -0.00001 -0.00008 0.00009 0.00002 -0.00016 0.00014 0.00003 -0.00007 0.00004 -0.00012 0.00018 -0.00006 0.00003 -0.00006 0.00003 -0.00014 -0.00003 0.00008 -0.00014 0.00007 0.00019 0.00018 0.00008 0.00019 0.00018 0.00026 0.00038 0.00037 0.00303 0.00278 0.00309 0.00284 0.00280 0.00255 -0.00036 -0.00024 -0.00058 -0.00046 -0.00041 -0.00029 -0.00027 -0.00030 -0.00002 -0.00005 0.00008 0.00012 0.00010 0.00014 -0.00016 -0.00039 -0.00020 -0.00043 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00006 -0.00003 0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00006 0.00001 0.00001 0.00014 0.00003 -0.00002 -0.00013 -0.00003 -0.00004 -0.00002 0.00006 0.00007 -0.00009 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00017 0.00019 -0.00012 0.00007 0.00122 0.00114 0.00108 0.00127 0.00120 0.00113 0.00126 0.00119 0.00112 0.00001 0.00024 0.00000 0.00023 -0.00001 0.00023 0.00086 0.00089 0.00103 0.00105 0.00091 0.00093 0.00016 0.00004 -0.00007 -0.00020 0.00003 -0.00004 0.00015 0.00008 -0.00018 0.00001 -0.00011 0.00007 0.00019 -0.00001 -0.00008 0.00005 0.00013 -0.00002 -0.00009 0.00009 0.00007 -0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00010 0.00002 -0.00009 -0.00010 0.00002 -0.00019 -0.00002 -0.00005 0.00015 -0.00004 0.00018 -0.00003 -0.00003 0.00004 0.00001 -0.00003 0.00005 -0.00005 -0.00010 0.00015 0.00008 -0.00025 0.00016 0.00004 -0.00012 0.00007 -0.00011 0.00017 -0.00005 0.00002 -0.00005 0.00003 0.00003 0.00017 -0.00003 -0.00007 0.00129 0.00133 0.00126 0.00135 0.00139 0.00132 0.00153 0.00157 0.00149 0.00304 0.00302 0.00309 0.00307 0.00280 0.00278 0.00051 0.00065 0.00044 0.00059 0.00049 0.00064 -0.00011 -0.00026 -0.00010 -0.00025 0.00010 0.00008 0.00025 0.00022 -0.00033 -0.00038 -0.00031 -0.00035 2.64767 1.88204 2.36184 2.38391 2.61505 1.88313 2.36894 2.92568 2.84156 2.09702 2.08647 2.86856 2.08762 2.09446 2.58232 2.08374 2.79595 2.06993 2.92636 1.90984 1.91307 1.95040 1.88251 1.92293 1.91009 1.93840 1.85621 1.95305 1.94763 1.93450 1.89919 1.87642 1.84866 2.18767 2.04664 2.04883 2.13472 1.93454 2.21386 2.11181 2.12827 2.04311 2.18620 2.10977 1.98722 2.15606 1.96101 2.16611 0.01100 -3.11922 -0.00013 -3.14125 -2.98824 1.16206 -0.89382 -0.88803 -3.02092 1.20639 1.13118 -1.00170 -3.05758 -2.21223 0.94018 1.98696 -1.14382 -0.05719 3.09522 -2.95830 0.19531 -0.79795 2.35565 1.19681 -1.93277 -3.12761 0.01308 0.00316 -3.13934 -0.00361 3.14017 3.13885 -0.00056 0.01922 -3.12189 -3.12445 0.01762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.006968 0.002099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.781467e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 10 10 11 9 19 9 11 12 20 12 7 8 13 14 9 15 16 10 17 11 18 12 1.401 0.9959 1.2499 1.2615 1.3838 0.9965 1.2536 1.5482 1.5036 1.1097 1.1041 1.518 1.1047 1.1083 1.3665 1.1027 1.4795 1.0953 1.5486 -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 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 9 12 7 7 7 8 8 13 6 6 6 9 9 15 6 6 10 1 1 2 8 8 11 3 3 10 4 4 5 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 8 13 14 13 14 14 9 15 16 15 16 16 10 17 17 2 7 7 11 18 18 10 12 12 5 11 11 109.4314 109.6095 111.761 107.861 110.179 109.4316 111.0648 106.3423 111.9037 111.5931 110.836 108.8153 107.5129 105.9174 125.3473 117.2695 117.3804 122.306 110.855 126.8354 120.9954 121.9474 117.0572 125.2663 120.8715 113.8621 123.5318 112.3608 124.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 20 20 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 6 6 15 15 16 16 6 6 17 17 8 8 18 18 3 3 10 1 1 4 4 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 10 10 10 10 11 11 11 9 9 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 7 5 11 9 15 16 9 15 16 9 15 16 10 17 10 17 10 17 1 2 1 2 1 2 11 18 11 18 3 12 3 12 4 5 4 0.6284 -178.7277 -0.0057 -179.9761 -171.2877 66.5049 -51.2843 -50.9578 -173.1652 69.0455 64.7246 -57.4828 -175.272 -126.9254 53.6951 113.6676 -65.7119 -3.4368 177.1837 -169.5269 11.1532 -45.7448 134.9352 68.5436 -110.7763 -179.1923 0.7645 0.1866 -179.8566 -0.2127 179.914 179.8284 -0.0448 1.1205 -178.8497 -179.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 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-0.06323 0.34888 0.22716 -0.24627 0.44248 -0.35881 0.30063 -0.00132 0.10619 0.35258 0.03072 -0.02857 0.05617 -0.32191 0.07922 0.05868 0.03623 -0.07497 -0.01868 0.00975 0.13482 0.05120 -0.02919 -0.07661 -0.13047 -0.97031 -0.09342 0.10950 -0.16855 -0.53599 -0.07346 0.90572 -1.41713 -0.01178 0.64477 0.01688 0.75074 0.35630 0.86503 0.10418 0.01627 -0.22521 -0.10380 -0.20430 -0.18101 0.05835 -0.10464 -0.07690 -0.06211 -0.01840 0.04228 0.45240 -0.00972 -0.01020 -0.04127 -0.05338 -0.04825 -0.01863 0.01018 -0.00788 -0.00593 0.00314 -0.00072 -0.01485 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 O 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 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 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 O 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 1.13229 0.85944 0.95216 0.86667 1.02561 1.23934 1.21385 0.20990 0.46075 0.43166 1.13249 0.85921 0.97527 0.84113 1.28902 1.04187 1.06754 0.42336 0.28241 0.30447 1.13249 0.85916 0.97998 0.84083 1.34853 1.09498 0.94200 0.42465 0.19590 0.32607 1.13230 0.85938 0.95727 0.86773 1.01236 1.21564 1.24669 0.18914 0.39688 0.48157 1.13248 0.85919 0.97674 0.83626 1.30384 1.08196 1.01249 0.44069 0.19243 0.35794 1.17421 0.81421 0.72614 0.64350 0.86718 0.93042 0.90481 0.08005 0.17228 0.15666 1.17420 0.81420 0.73083 0.61509 0.85380 0.92944 0.92561 0.08390 0.18687 0.17296 1.17449 0.81397 0.76635 0.49281 0.92312 0.95654 0.69093 -0.00883 0.10306 0.17612 1.17460 0.81400 0.81080 0.19551 0.88705 0.79783 0.77600 0.11576 0.14070 0.11239 1.17436 0.81401 0.75792 0.50005 0.89921 0.95219 0.78766 0.04353 0.13939 0.24885 1.17452 0.81383 0.79820 0.35068 0.93808 0.86918 0.71323 0.10074 0.03054 0.16059 1.17450 0.81387 0.81132 0.18971 0.87101 0.88537 0.74932 0.12091 0.10884 0.16200 0.51033 0.24745 0.51384 0.24194 0.50977 0.22117 0.51055 0.23178 0.51676 0.21059 0.51457 0.21306 0.47705 0.14008 0.47793 0.13401 -1.2616 -0.0086 1.0788 1.6600 -50.7559 -79.3441 -69.2591 8.7069 -2.4171 2.5945 15.6972 -12.8911 -2.8061 8.7069 -2.4171 2.5945 33.1938 -5.0865 -0.8870 -18.6590 11.9890 45.5444 14.9155 0.0544 -1.5634 -17.4713 -2736.8581 -370.9594 -180.7520 138.3315 -80.1438 -13.0122 -1.8197 13.5947 5.4260 -905.4754 -733.3434 -90.4841 60.8312 -8.7063 -5.7445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,6,10,7,11,9,12,3,1,2,4,5/CRV:1.3,3.3,5.3,6.3,7.3,8.1,10.1,12.1/rA:20OO1O1OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s8;s3s10;s4s5s11;s6;s6;s7;s7;s8;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323059 0.000000 7.524959 7.238179 0.000000 9.580571 9.162339 2.729542 0.000000 8.559091 7.926046 3.591735 2.324416 0.000000 3.769049 2.887448 4.418220 6.285230 5.239517 0.000000 2.404393 2.478150 5.188455 7.254227 6.349793 1.548156 0.000000 4.929886 4.357593 2.914997 4.908129 4.233930 1.503649 2.526619 0.000000 1.400982 1.249874 6.649776 8.667138 7.575561 2.540533 1.517951 3.867926 0.000000 6.022613 5.412926 2.436280 3.752161 2.867530 2.550642 3.669025 1.366508 4.980794 0.000000 7.237636 6.787737 1.261485 2.437922 2.479323 3.900401 4.869259 2.477607 6.280619 1.479500 0.000000 8.441613 7.927042 2.448330 1.383758 1.253634 5.085899 6.128584 3.819695 7.481861 2.537880 1.548610 0.000000 4.044254 2.640986 4.887592 6.843783 5.876149 1.109714 2.163818 2.145381 2.692784 3.219889 4.476124 5.690093 0.000000 4.050936 2.977139 4.941019 6.388725 4.962731 1.104105 2.189775 2.161812 2.835069 2.693145 4.167032 5.078529 1.772009 0.000000 2.554968 3.233415 5.244066 7.111887 6.159816 2.208173 1.104727 2.858766 2.146224 3.730639 4.860164 5.995531 3.097191 2.537631 0.000000 2.709688 3.103570 5.018269 7.363180 6.798818 2.201334 1.108342 2.731828 2.131934 4.009101 4.974944 6.378908 2.572352 3.111942 1.766476 0.000000 5.152749 4.805070 2.571349 5.024799 4.849380 2.235213 2.833758 1.102668 4.216324 2.114041 2.651329 4.173266 2.620519 3.134784 3.234290 2.582333 0.000000 6.228386 5.472900 3.368199 4.007868 2.454060 2.831664 4.025685 2.156654 5.161554 1.095346 2.205227 2.641259 3.527155 2.519957 3.994063 4.609152 3.108201 0.000000 0.995938 2.403176 8.444354 10.483676 9.373435 4.498774 3.274651 5.769756 1.970535 6.862165 8.128095 9.312483 4.620500 4.683427 3.499522 3.595368 6.023464 7.002516 0.000000 10.341850 9.884836 3.720753 0.996516 2.413044 7.038410 8.043626 5.730301 9.423439 4.488013 3.308314 1.957905 7.612426 7.024246 7.853092 8.229232 5.943559 4.546491 11.231239 0.000000 2.9002119 0.2574149 0.2481606 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= 130 130 130 130 130 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3410 LenP2D= 11723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.27D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -646.534591701102 -646.633335552460 -0.098743851358 -646.744374844025 -0.111039291565 -646.044348837945 0.700026006080 -646.796428233419 -0.752079395474 -646.862609221061 -0.066180987642 -646.867325210586 -0.004715989524 -646.867605849354 -0.000280638768 -646.867654229235 -0.000048379881 -646.867661221053 -0.000006991818 -646.867663172214 -0.000001951161 -646.867672978628 -0.000009806414 -646.867673033144 -0.000000054516 -646.867673019992 0.000000013152 -646.867673043774 -0.000000023782 -646.867673046430 -0.000000002657 -646.867673046726 -0.000000000296 -646.867673046745 -0.000000000019 -646.867673046726 0.000000000019 -646.867673047 19 6.449497670474e+02 -2.797415154308e+03 8.657315795663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.96348836e-01 -3.39378179e-03 4.24449543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008120428 -0.018140541 0.022975108 -0.014569722 0.031539409 -0.028071460 0.003571988 -0.066106449 -0.008077406 0.027904244 -0.014506937 0.002509124 0.005585550 0.063314250 0.009146724 0.009778431 0.003122993 -0.002408088 -0.003571745 -0.001238979 0.000368354 -0.018914640 -0.005156161 -0.004660386 0.022770737 -0.013155917 0.002904178 0.024257815 0.019501991 0.006456525 -0.028223303 0.020068022 -0.002106879 -0.021192022 -0.022766698 -0.005746456 -0.004951753 -0.001322288 -0.005729638 0.000156120 0.003798541 0.000140322 0.001958002 -0.003091468 0.006559843 -0.000154693 -0.006981900 0.004378975 0.003142492 -0.009483859 -0.000210931 0.000561826 0.007970529 0.001002244 -0.010338670 0.005732207 -0.002186017 0.010349773 0.006903256 0.002755863 0.066106449 0.017127347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.884586943062 -646.884688997575 -0.000102054513 -646.884688783421 0.000000214154 -646.884689136900 -0.000000353479 -646.884689741334 -0.000000604434 -646.884689865828 -0.000000124494 -646.884689867969 -0.000000002141 -646.884689868232 -0.000000000263 -646.884689868261 -0.000000000029 -646.884689868261 0.000000000000 -646.884689868 10 6.440445207353e+02 -2.770260032325e+03 8.526848615265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 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 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 -18.831246 -18.825512 -18.791807 -18.783835 -18.780181 -10.056604 -10.055093 -10.015527 -9.947530 -9.940263 -9.929923 -9.928640 -1.041177 -1.032386 -0.972181 -0.959662 -0.952802 -0.768760 -0.724406 -0.668044 -0.632120 -0.575792 -0.546130 -0.506858 -0.473326 -0.455227 -0.449403 -0.433604 -0.428022 -0.425589 -0.410985 -0.388531 -0.378851 -0.368042 -0.355951 -0.354516 -0.347545 -0.339437 -0.328674 -0.296575 -0.291785 -0.274608 -0.259585 -0.248613 -0.219075 -0.141636 -0.067207 -0.060657 0.022503 0.024688 0.029640 0.073920 0.088578 0.109508 0.120083 0.129713 0.142214 0.143021 0.149078 0.168696 0.176462 0.183206 0.196124 0.211701 0.224247 0.244608 0.252555 0.263315 0.272631 0.284613 0.298885 0.303922 0.320367 0.333512 0.349980 0.360021 0.368816 0.381959 0.399004 0.406024 0.417656 0.423767 0.454511 0.470909 0.478756 0.512450 0.527765 0.548597 0.567613 0.583728 0.602396 0.618182 0.627112 0.636172 0.676343 0.711578 0.715437 0.721588 0.742734 0.764290 0.785000 0.795722 0.808005 0.834238 0.846564 0.857345 0.869459 0.894997 0.959353 0.967546 0.997450 1.014870 1.025446 1.061625 1.121209 1.198319 1.289937 1.339398 1.388956 1.547132 1.558669 1.631309 1.661017 1.695918 22.286591 22.369385 22.444044 22.512133 22.573842 22.636817 22.708801 41.436415 41.439277 41.501298 41.506256 41.518644 29.115700 29.116111 29.117074 29.117197 29.116953 15.956402 15.958086 15.956055 15.955733 15.956144 15.956816 15.953866 2.511017 2.512870 2.671855 2.853186 2.855801 1.488246 1.621693 1.742105 1.736918 1.838352 1.692002 1.418682 1.297204 1.731533 1.179414 2.535949 2.193007 1.582543 1.785529 1.848885 1.586319 1.505466 1.829274 2.051970 2.163847 1.710817 1.205777 2.415649 2.407313 2.402139 1.581236 2.306583 2.482942 2.028164 2.245739 1.943301 1.602376 1.784714 1.896841 1.173574 1.135851 1.414141 1.920912 1.963479 2.674936 1.306204 1.684431 1.712128 1.392078 1.509155 1.586936 1.833432 1.762256 1.295573 1.337909 1.478180 1.230185 2.093504 1.388817 1.805302 1.496950 2.298480 1.457992 1.754362 1.635258 1.861354 1.993862 2.327045 2.056107 1.558290 2.934932 2.077536 3.335056 2.590725 1.749821 2.703000 3.041973 2.609352 2.420187 2.178334 2.631450 2.569619 2.241498 2.637588 2.649283 2.317747 2.783990 2.793317 2.681702 2.734367 2.614528 2.719338 2.920953 2.972005 3.010516 2.962385 2.737915 2.892964 2.809180 2.896616 2.595542 2.525521 2.651547 2.769979 2.830136 2.839374 2.788540 4.836476 4.864353 5.111375 5.169300 5.157177 57.413213 57.408239 57.400910 57.394508 57.395316 57.379236 57.395119 105.854766 105.854065 105.844026 105.843199 105.843148 6.440445207353D+02 PT1192.500S 2017-04-15T01:17:13.000+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 O O O O O C C C C C C C H H H H H H H H -0.391666 -0.216756 -0.144594 -0.358962 -0.194027 -0.469450 -0.486884 -0.088557 0.175374 -0.317158 0.050408 0.113145 0.242221 0.244218 0.269056 0.257671 0.272657 0.272366 0.382876 0.388061 0.00000 -10.05660 -10.05509 -10.01553 -9.94753 -9.94026 -9.92992 -9.92864 -1.04118 -1.03239 -0.97218 -0.95966 -0.95280 -0.76876 -0.72441 -0.66804 -0.63212 -0.57579 -0.54613 -0.50686 -0.47333 -0.45523 -0.44940 -0.43360 -0.42802 -0.42559 -0.41099 -0.38853 -0.37885 -0.36804 -0.35595 -0.35452 -0.34755 -0.33944 -0.32867 -0.29658 -0.29178 -0.27461 -0.25958 -0.24861 -0.21907 -0.14164 -0.06721 -0.06066 0.02250 0.02469 0.02964 0.07392 0.08858 0.10951 0.12008 0.12971 0.14221 0.14302 0.14908 0.16870 0.17646 0.18321 0.19612 0.21170 0.22425 0.24461 0.25255 0.26331 0.27263 0.28461 0.29888 0.30392 0.32037 0.33351 0.34998 0.36002 0.36882 0.38196 0.39900 0.40602 0.41766 0.42377 0.45451 0.47091 0.47876 0.51245 0.52777 0.54860 0.56761 0.58373 0.60240 0.61818 0.62711 0.63617 0.67634 0.71158 0.71544 0.72159 0.74273 0.76429 0.78500 0.79572 0.80800 0.83424 0.84656 0.85735 0.86946 0.89500 0.95935 0.96755 0.99745 1.01487 1.02545 1.06162 1.12121 1.19832 1.28994 1.33940 1.38896 1.54713 1.55867 1.63131 1.66102 1.69592 22.28659 22.36938 22.44404 22.51213 22.57384 22.63682 22.70880 41.43641 41.43928 41.50130 41.50626 41.51864 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 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 -18.83125 -18.82551 -18.79181 -18.78383 -18.78018 -10.05660 -10.05509 -10.01553 -9.94753 -9.94026 -9.92992 -9.92864 -1.04118 -1.03239 -0.97218 -0.95966 -0.95280 -0.76876 -0.72441 -0.66804 -0.63212 -0.57579 -0.54613 -0.50686 -0.47333 -0.45523 -0.44940 -0.43360 -0.42802 -0.42559 -0.41099 -0.38853 -0.37885 -0.36804 -0.35595 -0.35452 -0.34755 -0.33944 -0.32867 -0.29658 -0.29178 -0.27461 -0.25958 -0.24861 -0.21907 -0.14164 -0.06721 -0.06066 0.02250 0.02469 0.02964 0.07392 0.08858 0.10951 0.12008 0.12971 0.14221 0.14302 0.14908 0.16870 0.17646 0.18321 0.19612 0.21170 0.22425 0.24461 0.25255 0.26331 0.27263 0.28461 0.29888 0.30392 0.32037 0.33351 0.34998 0.36002 0.36882 0.38196 0.39900 0.40602 0.41766 0.42377 0.45451 0.47091 0.47876 0.51245 0.52777 0.54860 0.56761 0.58373 0.60240 0.61818 0.62711 0.63617 0.67634 0.71158 0.71544 0.72159 0.74273 0.76429 0.78500 0.79572 0.80800 0.83424 0.84656 0.85735 0.86946 0.89500 0.95935 0.96755 0.99745 1.01487 1.02545 1.06162 1.12121 1.19832 1.28994 1.33940 1.38896 1.54713 1.55867 1.63131 1.66102 1.69592 22.28659 22.36938 22.44404 22.51213 22.57384 22.63682 22.70880 41.43641 41.43928 41.50130 41.50626 41.51864 0.00000 0.58054 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.09522 0.00006 0.00003 0.08859 0.00632 -0.01068 0.01046 0.01127 -0.00953 0.00558 -0.00119 -0.00011 0.00263 -0.00018 0.00094 0.03411 -0.01052 0.00827 -0.00352 -0.02141 0.00832 -0.00858 0.02497 -0.02121 0.02110 -0.00111 -0.00025 -0.00001 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 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 1.13238 0.85936 0.95549 0.88907 1.01410 1.24438 1.18426 0.22459 0.48644 0.42132 1.13255 0.85915 0.97867 0.85400 1.27796 1.02357 1.07091 0.42018 0.32480 0.28755 1.13258 0.85909 0.98386 0.86048 1.34220 1.06003 0.94872 0.43951 0.20534 0.33677 1.13238 0.85932 0.95926 0.88692 0.99444 1.19920 1.24708 0.20241 0.40079 0.49321 1.13256 0.85913 0.97973 0.85522 1.30625 1.05319 1.00680 0.45373 0.20491 0.36964 1.17423 0.81424 0.72435 0.66107 0.86072 0.91929 0.90747 0.07950 0.16237 0.16454 1.17424 0.81422 0.72845 0.63675 0.83783 0.92194 0.92716 0.06755 0.18342 0.18590 1.17454 0.81399 0.76798 0.50967 0.91980 0.95179 0.67314 -0.01733 0.08626 0.18033 1.17471 0.81399 0.81221 0.23295 0.88333 0.74865 0.78179 0.11192 0.15531 0.09117 1.17439 0.81405 0.75664 0.52255 0.89500 0.94667 0.77902 0.01881 0.14401 0.25402 1.17462 0.81389 0.79424 0.37496 0.91759 0.85593 0.69964 0.09102 0.03013 0.17184 1.17469 0.81386 0.81069 0.27456 0.84482 0.86232 0.71935 0.11102 0.09701 0.17077 0.50204 0.24996 0.51144 0.24789 0.50576 0.22408 0.50478 0.23602 0.50960 0.23078 0.50775 0.21284 0.47193 0.14661 0.47147 0.14205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C H H H H H H H H -0.411374 -0.229351 -0.168583 -0.375030 -0.221148 -0.467784 -0.477457 -0.060158 0.193969 -0.305161 0.076154 0.120933 0.248005 0.240677 0.270154 0.259191 0.259614 0.279409 0.381464 0.386477 0.00000 -5.97991891e-01 1.97231075e-01 4.31548324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5199 0.5013 1.0969 1.9403 -55.2045 -78.5379 -71.4487 9.0025 -3.6086 2.0039 13.1925 -10.1408 -3.0517 9.0025 -3.6086 2.0039 31.6928 6.4460 3.6886 -24.7899 18.8443 45.9319 20.8594 1.8227 0.3911 -15.4177 -3024.2242 -369.7607 -187.0242 170.9512 -124.0747 -19.7798 1.2299 0.6301 8.9773 -923.4472 -813.4979 -91.0786 56.5978 -8.2933 -5.1448 0 -646.8846899 6.001E-9 2.357E-5 9.808313,-7.5394736,-2.2688394,6.6931565,-2.68287,1.4898877 C01 [X(C7H8O5)] -0.5979919 0.1972311 0.4315483 @ -0.000003732 -0.000022984 0.000036606 0.000008124 -0.000014938 0.000010887 -0.000014314 -0.000060930 -0.000006479 0.000021985 -0.000009337 0.000004380 -0.000001676 -0.000038371 -0.000009123 -0.000036774 0.000007182 -0.000004935 0.000031471 -0.000021810 0.000010482 0.000033644 -0.000021835 0.000015360 -0.000023060 0.000067180 -0.000072988 -0.000004917 0.000009284 0.000013411 0.000040518 0.000022460 0.000006530 -0.000027510 0.000069713 0.000010270 -0.000008042 -0.000001415 -0.000002514 0.000012824 0.000007603 0.000000446 -0.000008074 0.000011247 0.000001646 -0.000002260 -0.000002683 0.000012187 -0.000012704 -0.000001475 -0.000013451 -0.000010871 0.000009920 -0.000006835 0.000008418 0.000002887 -0.000004258 -0.000003052 -0.000011697 -0.000001623 164.07189999999997 AuxInfo=1/0/N:8,6,10,7,11,9,12,3,1,2,4,5/CRV:1.3,3.3,5.3,6.3,7.3,8.1,10.1,12.1/rA:20OO1O1OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s8;s3s10;s4s5s11;s6;s6;s7;s7;s8;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000000354 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:8,6,10,7,11,9,12,3,1,2,4,5/CRV:1.3,3.3,5.3,6.3,7.3,8.1,10.1,12.1/rA:20OO1O1OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s8;s3s10;s4s5s11;s6;s6;s7;s7;s8;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19618.inp" -scrdir="/scratch/" chk=000000354-Freq.chk nprocshared=8 mem=21GB #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 000000354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000026 0.044067 0.009064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.991584e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.6459443737 136 320 136 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,6,10,7,11,9,12,3,1,2,4,5/CRV:1.3,3.3,5.3,6.3,7.3,8.1,10.1,12.1/rA:20OO1O1OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s8;s3s10;s4s5s11;s6;s6;s7;s7;s8;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323059 0.000000 7.524959 7.238180 0.000000 9.580572 9.162340 2.729543 0.000000 8.559091 7.926046 3.591734 2.324416 0.000000 3.769049 2.887448 4.418221 6.285231 5.239517 0.000000 2.404393 2.478150 5.188456 7.254228 6.349793 1.548155 0.000000 4.929887 4.357594 2.914997 4.908129 4.233929 1.503650 2.526620 0.000000 1.400982 1.249874 6.649777 8.667139 7.575561 2.540533 1.517951 3.867927 0.000000 6.022613 5.412926 2.436281 3.752162 2.867529 2.550643 3.669025 1.366508 4.980795 0.000000 7.237637 6.787738 1.261485 2.437922 2.479322 3.900402 4.869260 2.477607 6.280620 1.479500 0.000000 8.441613 7.927042 2.448330 1.383758 1.253634 5.085899 6.128584 3.819694 7.481861 2.537880 1.548609 0.000000 4.044254 2.640986 4.887592 6.843783 5.876148 1.109713 2.163818 2.145381 2.692785 3.219889 4.476124 5.690093 0.000000 4.050937 2.977139 4.941019 6.388725 4.962730 1.104105 2.189776 2.161812 2.835070 2.693145 4.167033 5.078529 1.772009 0.000000 2.554969 3.233415 5.244067 7.111887 6.159815 2.208172 1.104728 2.858767 2.146224 3.730639 4.860165 5.995531 3.097190 2.537631 0.000000 2.709689 3.103571 5.018269 7.363180 6.798817 2.201334 1.108342 2.731828 2.131935 4.009102 4.974944 6.378908 2.572351 3.111943 1.766476 0.000000 5.152750 4.805071 2.571349 5.024799 4.849379 2.235213 2.833758 1.102669 4.216325 2.114041 2.651329 4.173266 2.620519 3.134784 3.234290 2.582334 0.000000 6.228386 5.472900 3.368200 4.007868 2.454060 2.831664 4.025685 2.156653 5.161554 1.095345 2.205227 2.641259 3.527154 2.519956 3.994063 4.609152 3.108201 0.000000 0.995937 2.403176 8.444354 10.483676 9.373434 4.498773 3.274651 5.769756 1.970534 6.862165 8.128095 9.312483 4.620500 4.683427 3.499522 3.595368 6.023464 7.002515 0.000000 10.341850 9.884835 3.720753 0.996515 2.413044 7.038410 8.043626 5.730300 9.423439 4.488013 3.308313 1.957905 7.612426 7.024245 7.853092 8.229232 5.943558 4.546491 11.231239 0.000000 C7H8O5 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 0 164.07189999999997 AuxInfo=1/0/N:8,6,10,7,11,9,12,3,1,2,4,5/CRV:1.3,3.3,5.3,6.3,7.3,8.1,10.1,12.1/rA:20OO1O1OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s8;s3s10;s4s5s11;s6;s6;s7;s7;s8;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.9002118 0.2574149 0.2481606 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= 3916 NPrTT= 20376 LenC2= 3410 LenP2D= 11723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.27D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -646.546362587666 -646.634008260992 -0.087645673326 -646.730341042760 -0.096332781769 -646.022199333793 0.708141708967 -646.821347177026 -0.799147843233 -646.873845586511 -0.052498409485 -646.883995052112 -0.010149465601 -646.884527598704 -0.000532546592 -646.884613306888 -0.000085708184 -646.884621005409 -0.000007698521 -646.884623736640 -0.000002731231 -646.884692483192 -0.000068746552 -646.884692460339 0.000000022854 -646.884692523179 -0.000000062840 -646.884692540011 -0.000000016832 -646.884692547373 -0.000000007361 -646.884692548143 -0.000000000771 -646.884692548168 -0.000000000025 -646.884692548186 -0.000000000018 -646.884692548177 0.000000000009 -646.884692548 20 6.440445250447e+02 -2.770259988873e+03 8.526848269063e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 2818572288 MDV= 2775097497 LenX= 2775097497 LenY= 2775078560 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.80D+02 9.88D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 9.91D+01 2.90D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 4.45D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 3.69D-04 1.86D-03. 43 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 7.27D-08 3.21D-05. 8 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 6.65D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.34D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.276 -3.421 82.169 -4.618 1.121 58.886 227.277 -22.843 189.478 -13.312 4.944 107.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.600S 2017-04-15T01:18:05.000+02:00 -18.83125 -18.82551 -18.79181 -18.78384 -18.78018 -10.05660 -10.05510 -10.01553 -9.94753 -9.94026 -9.92992 -9.92864 -1.04118 -1.03239 -0.97218 -0.95966 -0.95280 -0.76876 -0.72441 -0.66804 -0.63212 -0.57579 -0.54613 -0.50686 -0.47333 -0.45523 -0.44940 -0.43360 -0.42802 -0.42559 -0.41099 -0.38853 -0.37885 -0.36804 -0.35595 -0.35452 -0.34755 -0.33944 -0.32867 -0.29658 -0.29179 -0.27461 -0.25958 -0.24861 -0.21908 -0.14163 -0.06721 -0.06066 0.02250 0.02469 0.02964 0.07392 0.08858 0.10951 0.12008 0.12971 0.14221 0.14302 0.14908 0.16870 0.17646 0.18320 0.19612 0.21170 0.22425 0.24461 0.25255 0.26331 0.27262 0.28461 0.29889 0.30391 0.32036 0.33351 0.34997 0.36002 0.36881 0.38195 0.39900 0.40602 0.41765 0.42377 0.45451 0.47091 0.47876 0.51245 0.52775 0.54859 0.56761 0.58372 0.60240 0.61818 0.62711 0.63617 0.67634 0.71158 0.71544 0.72158 0.74273 0.76429 0.78500 0.79572 0.80800 0.83424 0.84656 0.85735 0.86946 0.89500 0.95934 0.96755 0.99744 1.01487 1.02544 1.06162 1.12121 1.19832 1.28993 1.33940 1.38897 1.54713 1.55866 1.63131 1.66101 1.69592 22.28659 22.36938 22.44404 22.51213 22.57384 22.63682 22.70880 41.43641 41.43928 41.50130 41.50625 41.51864 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 O O O O O C C C C C C C H H H H H H H H -0.411362 -0.229342 -0.168570 -0.375030 -0.221146 -0.467765 -0.477449 -0.060133 0.193933 -0.305153 0.076116 0.120929 0.247996 0.240671 0.270149 0.259195 0.259608 0.279408 0.381464 0.386479 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 O O C C C C C C C -0.029898 -0.229342 -0.168570 0.011450 -0.221146 0.020902 0.051895 0.199475 0.193933 -0.025745 0.076116 0.120929 0.00000 5.95401420e-01 -1.75881472e-01 4.44219682e-01 1.49276164e+02 -3.42147903e+00 8.21690743e+01 -4.61815917e+00 1.12087388e+00 5.88863604e+01 -12.3899 -1.2473 0.0007 0.0007 0.0010 2.1724 23.4876 28.3271 36.6546 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 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 23.3909 28.2379 36.5423 61.3019 76.2887 131.4371 153.8481 173.5088 240.6591 299.0504 373.0299 403.3809 430.6778 460.4256 505.4494 522.6860 585.7753 628.7790 642.5527 644.6253 744.7130 775.9013 836.7657 858.7875 886.2272 972.7862 1007.2915 1020.1861 1040.6380 1077.1025 1093.8867 1127.6482 1176.7753 1236.3445 1257.8537 1270.6885 1292.7648 1313.9402 1346.6643 1370.3128 1439.6251 1456.1168 1582.8064 1619.4857 1651.7729 1667.2318 2978.4681 2997.6753 3050.6800 3069.2328 3084.4367 3152.7113 3507.6394 3513.3104 11.7638 5.9877 7.4378 4.7893 2.7646 3.4152 3.5770 7.5975 4.2068 5.8083 4.6867 4.6716 4.0381 3.7642 2.5453 3.5984 4.5461 3.8996 1.2971 1.3313 2.3449 1.9963 5.5786 3.9941 2.2826 1.9858 1.4296 2.6012 2.6513 2.3943 2.1700 1.6280 1.6557 1.3277 1.2074 1.5333 1.3279 1.9068 2.0772 1.8465 1.0801 1.0961 11.8523 9.9727 6.2224 8.3678 1.0641 1.0641 1.0934 1.0968 1.0922 1.0921 1.0642 1.0640 0.0038 0.0028 0.0059 0.0106 0.0095 0.0348 0.0499 0.1348 0.1436 0.3060 0.3842 0.4479 0.4413 0.4702 0.3831 0.5792 0.9191 0.9084 0.3155 0.3260 0.7662 0.7081 2.3013 1.7355 1.0562 1.1072 0.8546 1.5951 1.6917 1.6366 1.5298 1.2197 1.3509 1.1957 1.1255 1.4587 1.3076 1.9396 2.2195 2.0428 1.3189 1.3693 17.4948 15.4105 10.0024 13.7041 5.5620 5.6336 5.9952 6.0877 6.1224 6.3954 7.7146 7.7381 1.5371 0.4870 2.8282 1.9358 1.6789 0.7018 1.1169 1.6838 4.9621 5.4788 1.5367 28.2073 20.9576 22.7022 14.1592 25.6831 4.0357 85.5904 142.6702 173.0003 3.3481 13.0190 17.6447 2.7095 2.2242 81.7573 194.7610 236.1864 49.4336 132.8087 39.9956 7.6170 3.1501 20.6109 9.0555 70.3989 0.7516 10.9051 9.9263 53.0847 22.7828 27.5606 250.0847 165.4934 156.2950 213.8216 5.5120 11.2036 3.5366 9.1079 14.1527 5.5850 40.9993 25.5573 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.13 -0.36 0.29 0.10 0.45 -0.27 -0.01 -0.05 -0.27 0.02 0.02 0.01 0.04 0.07 0.30 0.00 -0.06 -0.03 -0.05 -0.07 0.04 0.00 -0.05 -0.10 -0.01 0.05 -0.01 0.01 -0.02 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