Gaussian 09 GINC-KIMIK2123 CBGUSER 000006645 EM64L-G09RevD.01 14-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 176.14879999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8156.inp" -scrdir="/scratch/" chk=000006645.chk nprocshared=8 mem=31GB #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 000006645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1 1 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 4 5 12 7 8 9 10 11 9 13 10 14 15 16 17 18 19 20 21 22 1.6396 1.4553 1.4565 1.7459 1.4194 1.3949 1.3949 1.3947 1.395 1.4915 1.3948 1.0865 1.3949 1.0863 1.0868 1.0869 1.0954 1.0953 1.0945 1.0934 1.0935 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 17 17 18 2 2 2 20 20 21 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 12 7 8 8 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.5256 107.3392 104.809 120.6926 106.688 107.7166 119.5237 119.9763 120.0276 119.9961 120.0072 120.0065 119.9863 120.0089 121.3341 118.6549 119.9949 121.2887 118.7147 119.9955 120.6833 119.3208 119.9973 120.6734 119.329 111.1387 111.1559 110.0727 106.9836 108.6977 108.6909 110.1652 110.1604 108.5874 110.0122 108.9435 108.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 13 13 5 5 14 14 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 5 5 5 5 5 5 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 7 8 7 8 7 8 20 21 22 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 17 18 19 17 18 19 6 15 6 15 6 16 6 16 66.3071 -65.65 -179.999 -90.0022 90.0082 24.9809 -155.0086 155.9139 -24.0757 61.2108 -60.3357 -179.5558 -179.9813 0.5412 0.0082 -179.4692 179.9854 -0.4889 -0.0041 179.5216 0.0053 179.7744 -179.9776 -0.2085 -0.0012 -179.7813 179.9817 0.2016 -149.321 -30.2803 90.2007 30.6961 149.7368 -89.7822 -0.0088 -179.781 179.4826 -0.2897 0.0006 179.7837 -179.5372 0.2458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4656 NPrTT= 23286 LenC2= 4305 LenP2D= 14500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.36D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01083 0.01428 0.01635 0.01767 0.02091 0.02152 0.02156 0.02157 0.02157 0.02158 0.02163 0.02766 0.07075 0.07323 0.09227 0.10222 0.10885 0.11296 0.13120 0.14749 0.15995 0.15996 0.16000 0.16000 0.16000 0.16005 0.16015 0.16046 0.16324 0.16859 0.19632 0.20058 0.21850 0.22000 0.24166 0.24994 0.24998 0.25210 0.29235 0.33742 0.34205 0.34250 0.34318 0.34419 0.34708 0.34911 0.35179 0.35217 0.35236 0.36192 0.40821 0.42310 0.42624 0.45624 0.46474 0.46485 0.49276 0.57738 0.93366 RFO step: Lambda=-5.22240665D-07. 1 2 3 0.00175367 0.00000181 0.00000000 0.00000107 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.53957 3.06512 3.06510 3.53114 2.79280 2.65241 2.65244 2.68458 2.68466 2.86707 2.66770 2.06817 2.66762 2.06819 2.07075 2.07077 2.08555 2.08549 2.09243 2.08878 2.08882 2.08422 1.89008 1.89006 1.68588 2.09870 1.92643 1.92647 1.95188 2.06150 2.06146 2.15999 2.07309 2.10510 2.10494 2.05080 2.10617 2.12601 2.05080 2.10613 2.12605 2.11580 2.08644 2.08095 2.11581 2.08641 2.08097 1.94800 1.94808 1.93178 1.88800 1.87219 1.87237 1.94213 1.94218 1.81133 1.93038 1.91729 1.91714 1.15126 -1.15114 -3.14155 -1.58042 1.58358 0.38018 -2.73901 2.74218 -0.37701 1.08194 -1.07951 -3.14030 -3.11872 0.00142 -0.00090 3.11924 3.11863 -0.00159 0.00081 -3.11942 0.01261 -3.12894 -3.11726 0.02437 -0.01271 3.12890 3.11717 -0.02441 -2.62879 -0.51363 1.57052 0.52474 2.63989 -1.55914 -0.00595 3.13560 -3.12584 0.01572 0.00614 -3.13548 3.12610 -0.01551 0.00016 -0.00025 -0.00024 0.00018 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00007 0.00009 -0.00023 -0.00009 0.00008 0.00006 0.00011 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00036 -0.00058 -0.00058 0.00010 -0.00007 0.00003 0.00002 -0.00002 -0.00001 -0.00026 -0.00026 -0.00002 -0.00026 -0.00003 -0.00001 -0.00001 -0.00014 -0.00015 0.00007 -0.00002 -0.00002 -0.00018 0.00035 0.00053 -0.00118 -0.00026 0.00027 0.00012 0.00070 0.00008 0.00008 -0.00015 -0.00011 0.00005 0.00006 0.00007 -0.00036 0.00030 0.00007 -0.00034 0.00028 0.00006 -0.00013 0.00007 0.00006 -0.00013 0.00006 -0.00003 -0.00003 0.00001 0.00024 -0.00010 -0.00009 0.00002 -0.00001 -0.00014 -0.00015 0.00012 0.00015 0.00011 -0.00021 0.00000 0.00004 -0.00035 -0.00004 -0.00043 -0.00005 -0.00044 -0.00031 -0.00013 -0.00024 -0.00037 -0.00020 0.00005 0.00022 0.00038 0.00026 -0.00004 -0.00016 -0.00003 -0.00008 0.00002 -0.00003 0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00025 0.00012 0.00004 0.00030 0.00018 -0.00002 0.00003 -0.00017 -0.00012 -0.00001 -0.00003 0.00011 0.00008 0.00057 -0.00006 -0.00005 0.00052 0.00006 -0.00004 -0.00003 0.00003 0.00003 0.00011 0.00018 0.00003 0.00017 0.00003 0.00002 0.00002 0.00012 0.00011 -0.00005 -0.00001 -0.00002 0.00018 0.00006 0.00007 -0.00041 -0.00027 0.00025 0.00026 0.00002 -0.00012 -0.00011 0.00023 0.00011 -0.00005 -0.00006 -0.00012 0.00023 -0.00012 -0.00012 0.00023 -0.00011 -0.00005 0.00001 0.00005 -0.00005 0.00000 0.00004 0.00010 0.00010 -0.00004 -0.00019 0.00001 0.00001 -0.00005 -0.00005 0.00032 0.00000 -0.00012 -0.00008 -0.00016 0.00009 -0.00004 -0.00016 -0.00008 -0.00020 -0.00012 -0.00012 -0.00004 -0.00023 -0.00015 -0.00022 0.00000 -0.00013 -0.00009 -0.00022 0.00001 0.00016 0.00010 0.00025 0.00011 0.00022 -0.00014 -0.00003 -0.00010 -0.00019 0.00015 0.00006 0.00043 0.00033 0.00038 0.00017 0.00007 0.00013 -0.00002 -0.00013 0.00011 0.00000 0.00000 0.00009 -0.00015 -0.00006 0.00093 -0.00064 -0.00063 0.00062 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00016 -0.00009 0.00001 -0.00009 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00041 0.00060 -0.00159 -0.00053 0.00051 0.00038 0.00071 -0.00004 -0.00004 0.00008 0.00000 0.00000 -0.00001 -0.00005 -0.00013 0.00018 -0.00006 -0.00011 0.00017 0.00000 -0.00012 0.00012 0.00002 -0.00012 0.00011 0.00007 0.00007 -0.00003 0.00005 -0.00009 -0.00008 -0.00003 -0.00006 0.00019 -0.00015 0.00000 0.00007 -0.00006 -0.00012 -0.00004 -0.00012 -0.00043 -0.00024 -0.00055 -0.00017 -0.00048 -0.00055 -0.00029 -0.00045 -0.00037 -0.00034 -0.00004 -0.00001 0.00039 0.00042 0.00006 0.00009 0.00008 0.00014 -0.00012 -0.00006 -0.00006 -0.00013 0.00014 0.00007 0.00041 0.00058 0.00051 0.00021 0.00037 0.00030 -0.00003 -0.00009 -0.00006 -0.00012 -0.00001 0.00006 -0.00004 0.00002 3.54049 3.06448 3.06446 3.53176 2.79278 2.65240 2.65244 2.68459 2.68468 2.86691 2.66762 2.06818 2.66753 2.06819 2.07076 2.07078 2.08552 2.08545 2.09245 2.08876 2.08878 2.08422 1.89049 1.89066 1.68429 2.09817 1.92694 1.92685 1.95260 2.06146 2.06142 2.16007 2.07310 2.10510 2.10493 2.05075 2.10604 2.12619 2.05075 2.10602 2.12622 2.11581 2.08632 2.08106 2.11583 2.08629 2.08107 1.94807 1.94815 1.93175 1.88805 1.87210 1.87229 1.94210 1.94212 1.81151 1.93024 1.91729 1.91721 1.15121 -1.15126 -3.14159 -1.58054 1.58315 0.37994 -2.73956 2.74201 -0.37749 1.08140 -1.07980 -3.14075 -3.11909 0.00108 -0.00094 3.11923 3.11902 -0.00117 0.00087 -3.11933 0.01270 -3.12880 -3.11738 0.02431 -0.01277 3.12878 3.11731 -0.02433 -2.62837 -0.51306 1.57102 0.52495 2.64026 -1.55884 -0.00599 3.13551 -3.12590 0.01560 0.00613 -3.13542 3.12606 -0.01548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000053 0.007102 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.775560e-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 1 1 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 4 5 12 7 8 9 10 11 9 13 10 14 15 16 17 18 19 20 21 22 1.8731 1.622 1.622 1.8686 1.4779 1.4036 1.4036 1.4206 1.4207 1.5172 1.4117 1.0944 1.4116 1.0944 1.0958 1.0958 1.1036 1.1036 1.1073 1.1053 1.1054 1.1029 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 17 17 18 2 2 2 20 20 21 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 12 7 8 8 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.2939 108.2925 96.5937 120.2467 110.3763 110.3787 111.8347 118.1152 118.113 123.7583 118.7794 120.6131 120.604 117.5022 120.6747 121.8112 117.5024 120.6722 121.8136 121.2266 119.544 119.2294 121.227 119.5424 119.2306 111.6121 111.6168 110.683 108.1744 107.2688 107.2787 111.276 111.2785 103.7813 110.6029 109.8528 109.844 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 13 13 5 5 14 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 2 5 5 5 5 5 5 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 12 12 12 7 8 7 8 7 8 20 21 22 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 17 18 19 17 18 19 6 15 6 15 6 16 6 65.9624 -65.9553 -179.9976 -90.5514 90.7322 21.7828 -156.9337 157.1154 -21.6011 61.9908 -61.8513 -179.9257 -178.6897 0.0813 -0.0515 178.7195 178.6846 -0.0912 0.0463 -178.7295 0.7227 -179.2753 -178.6058 1.3961 -0.7281 179.2729 178.6005 -1.3985 -150.6184 -29.4291 89.9841 30.0653 151.2547 -89.3322 -0.3411 179.6569 -179.0972 0.9008 0.3516 -179.6495 179.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639641 0.000000 1.455260 2.514452 0.000000 1.456475 2.496634 2.530390 0.000000 1.745892 2.683269 2.573929 2.591734 0.000000 4.535587 5.202260 5.145422 5.168823 2.789695 0.000000 2.725350 3.487642 2.921206 3.843852 1.394911 2.415729 0.000000 2.726071 3.488395 3.826702 2.942709 1.394944 2.416069 2.416038 0.000000 4.023601 4.700618 4.296341 4.977449 2.416055 1.394721 1.394785 2.789881 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74093 1.22754 0.97505 1.00604 1.17580 0.33170 1.80053 1.80088 1.79705 0.20815 0.20689 0.20896 0.75747 0.76513 0.70938 0.51212 0.22541 0.42475 1.13232 0.85940 0.93560 0.92628 1.04814 1.34781 1.06214 0.27478 0.50318 0.34442 1.13254 0.85904 0.95874 1.01410 1.23423 1.00999 1.16118 0.46084 0.30711 0.40391 1.13255 0.85904 0.95873 1.01417 1.22743 1.01014 1.16699 0.45883 0.30923 0.40662 1.17421 0.81392 0.74928 0.53622 0.83947 0.96018 0.87783 -0.09942 0.02752 0.24145 1.17441 0.81398 0.76652 0.34765 0.92099 0.93287 0.73575 -0.12869 -0.24575 0.19661 1.17437 0.81400 0.75720 0.52366 0.93409 0.94886 0.74127 -0.00522 0.12690 0.19843 1.17437 0.81400 0.75705 0.52475 0.93424 0.94872 0.74150 -0.00249 0.12710 0.19972 1.17435 0.81403 0.75306 0.53461 0.92158 0.94145 0.77407 0.08812 0.14415 0.23494 1.17435 0.81403 0.75305 0.53457 0.92148 0.94139 0.77401 0.08764 0.14410 0.23455 1.17414 0.81430 0.72548 0.71910 0.87981 0.94471 0.93482 0.13605 0.24631 0.22838 1.17427 0.81441 0.74992 0.65458 0.68919 0.99463 0.98547 0.03818 0.18559 0.19905 0.51284 0.20748 0.51298 0.20745 0.51837 0.23044 0.51832 0.23063 0.51280 0.25597 0.51288 0.25592 0.51014 0.24432 0.51485 0.23905 0.51499 0.24036 0.51222 0.23929 -3.4177 -0.0010 -3.0050 4.5509 -62.7100 -77.1200 -84.0118 0.0779 -8.6610 -0.0895 11.9040 -2.5061 -9.3979 0.0779 -8.6610 -0.0895 -28.0048 -0.1673 -10.5174 -35.8121 0.2518 -39.5875 -12.9078 -0.0819 -8.6089 0.0989 -2459.5048 -418.3387 -296.4180 0.8185 -112.2120 -0.4460 -0.4456 -25.7681 0.1793 -545.1518 -512.4348 -142.9951 0.2151 -20.4895 -0.0046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873057 0.000000 1.621990 2.836626 0.000000 1.621979 2.836593 2.812844 0.000000 1.868600 2.793529 2.869338 2.869371 0.000000 4.664926 5.240172 5.440978 5.441040 2.796500 0.000000 2.816675 3.546075 3.150609 4.109832 1.403592 2.467874 0.000000 2.816660 3.548111 4.109241 3.149924 1.403612 2.467876 2.475829 0.000000 4.126850 4.731277 4.541756 5.244661 2.406849 1.420621 1.411688 2.836741 0.000000 4.126802 4.732793 5.244132 4.541262 2.406831 1.420662 2.836733 1.411644 2.445352 0.000000 6.182043 6.675639 6.911998 6.911994 4.313524 1.517189 3.856145 3.856059 2.552489 2.552409 0.000000 2.784171 1.477885 3.335907 3.335800 4.168449 6.711455 4.903316 4.905057 6.156280 6.157653 8.153176 0.000000 2.929061 3.606244 2.699962 4.418121 2.176053 3.467864 1.094431 3.458639 2.195323 3.930802 4.746227 4.781384 0.000000 2.928984 3.609628 4.417146 2.698512 2.176051 3.467895 3.458626 1.094438 3.930819 2.195315 4.746142 4.784393 4.347776 0.000000 4.985421 5.522787 5.135694 6.212983 3.402805 2.180396 2.168956 3.932521 1.095793 3.439294 2.756316 6.898038 2.523851 5.026544 0.000000 4.985386 5.525142 6.212238 5.134928 3.402809 2.180423 3.932523 2.168938 3.439286 1.095803 2.756143 6.900265 5.026536 2.523874 4.346181 0.000000 6.671875 7.275495 7.513079 7.172035 4.835559 2.180203 4.615180 4.109382 3.426508 2.717091 1.103625 8.740653 5.574657 4.829905 3.749115 2.511836 0.000000 6.671976 7.272306 7.171790 7.515503 4.835600 2.180238 4.107853 4.616631 2.714770 3.428459 1.103592 8.737480 4.827572 5.576825 2.507393 3.752217 1.787649 0.000000 6.646067 6.843153 7.442310 7.439425 4.806270 2.171314 4.346349 4.342867 3.081085 3.076315 1.107268 8.309451 5.198122 5.193014 3.193183 3.184971 1.780323 1.780410 0.000000 3.005944 2.142759 3.737942 2.975829 4.536664 7.147614 5.492796 5.067750 6.740246 6.402918 8.606943 1.105335 5.486682 4.713802 7.575744 7.036529 9.079365 9.254198 8.819766 0.000000 3.004710 2.142806 2.974733 3.735945 4.536139 7.147536 5.066263 5.493459 6.401902 6.740905 8.607038 1.105355 4.711327 5.487923 7.034995 7.576980 9.255866 9.076253 8.821710 1.817538 0.000000 3.719619 2.043812 4.302808 4.303629 4.832693 7.139600 5.477875 5.480850 6.621778 6.624232 8.503936 1.102924 5.373306 5.378486 7.316574 7.320573 9.129384 9.124518 8.519558 1.807272 1.807191 0.000000 1.8282998 0.4224193 0.4087248 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= 146 146 146 146 146 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 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= 4656 NPrTT= 23286 LenC2= 4271 LenP2D= 14241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.72D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.066985761989 -933.029177455336 0.037808306653 -933.398936218211 -0.369758762875 -933.330338312535 0.068597905676 -933.533229948188 -0.202891635653 -933.582625608800 -0.049395660613 -933.584631878726 -0.002006269926 -933.584831769335 -0.000199890609 -933.584850150378 -0.000018381043 -933.584852123788 -0.000001973410 -933.584757950652 0.000094173136 -933.584757658516 0.000000292136 -933.584758276766 -0.000000618250 -933.584758349415 -0.000000072650 -933.584758364614 -0.000000015199 -933.584758365291 -0.000000000677 -933.584758365377 -0.000000000086 -933.584758365386 -0.000000000009 -933.584758365373 0.000000000013 -933.584758365 19 9.318644804874e+02 -3.866824986602e+03 1.166360054042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34461355e+00 -4.05762514e-04 -1.18224393e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.067708531 -0.002316266 -0.047802983 -0.011532158 0.000969485 -0.084285457 0.046507174 0.149000855 0.074209425 0.047277134 -0.146491603 0.074216941 -0.040835614 -0.001116560 -0.017660019 -0.015649895 -0.000232796 -0.000384535 0.005377956 0.014875659 -0.002585100 0.005294594 -0.014522651 -0.002464098 0.005538352 0.006280697 0.001724395 0.005454323 -0.006301952 0.001844611 -0.007736257 -0.000005428 0.003482076 0.027311962 -0.000014678 0.002377541 0.006285770 0.003221333 0.001882924 0.006325858 -0.003441740 0.001838041 -0.003654642 0.004266387 -0.000001764 -0.003624668 -0.004194125 0.000064457 -0.003354791 -0.005165875 -0.000272600 -0.003362052 0.005210497 -0.000327641 -0.004903419 -0.000079006 -0.006767341 0.005637980 -0.006276485 0.003183923 0.005779104 0.006293971 0.003108422 -0.004428177 0.000040281 -0.005381217 0.149000855 0.034248282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.659853445255 -933.659858818415 -0.000005373160 -933.659813339290 0.000045479125 -933.659860345459 -0.000047006169 -933.659863540742 -0.000003195283 -933.659863560047 -0.000000019305 -933.659863563564 -0.000000003517 -933.659863563603 -0.000000000040 -933.659863563653 -0.000000000050 -933.659863563668 -0.000000000015 -933.659863564 10 9.300392604090e+02 -3.789092417823e+03 1.129064005779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308881 -18.800232 -18.778495 -18.778492 -9.969224 -9.948165 -9.946409 -9.943339 -9.943315 -9.934327 -9.934308 -9.912982 -7.899856 -5.919544 -5.918245 -5.917052 -0.993849 -0.913910 -0.892292 -0.816421 -0.742542 -0.709210 -0.678302 -0.632988 -0.596277 -0.582763 -0.545574 -0.495784 -0.460399 -0.450324 -0.436602 -0.416286 -0.411228 -0.407650 -0.396020 -0.393089 -0.386865 -0.362784 -0.349499 -0.342625 -0.335164 -0.329975 -0.263488 -0.261860 -0.260490 -0.255974 -0.251608 -0.248288 -0.234150 -0.115588 -0.083440 -0.067812 -0.034196 0.001747 0.014345 0.062784 0.069168 0.078685 0.094468 0.117846 0.122660 0.131864 0.138475 0.142504 0.159179 0.161055 0.172096 0.179802 0.182652 0.199010 0.228456 0.242183 0.246355 0.247154 0.264285 0.270915 0.294003 0.301528 0.314188 0.322438 0.330733 0.337772 0.343674 0.363797 0.371236 0.377478 0.393440 0.399094 0.400351 0.412085 0.462360 0.470579 0.476703 0.514403 0.536104 0.559147 0.595516 0.599651 0.604489 0.621855 0.638321 0.664500 0.702407 0.709553 0.713870 0.769279 0.769680 0.789584 0.833163 0.845794 0.846927 0.866223 0.873766 0.929723 0.959518 0.969961 0.971420 0.994414 1.017123 1.017689 1.064284 1.067715 1.076162 1.088710 1.150169 1.194850 1.250657 1.312540 1.388222 1.423334 1.435266 1.632510 5.038491 5.091929 5.134312 7.329932 22.266402 22.489148 22.501454 22.543989 22.587588 22.629515 22.669988 22.751299 41.401484 41.413557 41.471600 191.566615 121.098214 29.118933 29.118578 29.118686 15.953121 15.956796 15.958931 15.953532 15.955740 15.954195 15.955804 15.955929 18.407271 17.469907 17.475734 17.476373 2.571202 2.698748 2.867852 1.536247 1.709630 1.624766 1.983318 1.706351 2.088181 1.465687 1.651142 1.587045 1.980023 1.402594 1.642109 1.409994 1.989582 1.193365 0.940491 1.638685 1.338838 1.190623 1.326894 1.404473 2.022512 1.346735 2.236579 1.836550 1.868177 1.629327 2.189649 1.616021 2.398496 3.260049 2.188431 1.393413 2.606785 2.798703 2.963800 1.779244 1.761353 1.151075 1.230474 1.136668 1.278477 1.328986 1.249242 1.218410 1.341685 1.007957 1.215680 1.116440 0.917745 1.207025 1.408657 1.186452 1.415307 1.145289 1.240160 1.316400 1.582097 2.242857 1.409897 2.041062 1.230666 1.749208 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74108 1.22730 0.97842 1.00444 1.16232 0.55268 1.79802 1.79628 1.79545 0.20931 0.20776 0.21004 0.70893 0.70592 0.66781 0.52466 0.25440 0.47147 1.13273 0.85903 0.97027 0.94620 1.01592 1.34381 0.93963 0.29692 0.52728 0.36375 1.13288 0.85887 0.98293 1.01427 1.21068 0.90891 1.13623 0.48928 0.33289 0.44630 1.13288 0.85887 0.98293 1.01426 1.21033 0.91124 1.13429 0.48912 0.33410 0.44527 1.17443 0.81391 0.75180 0.58030 0.76720 0.95494 0.85731 -0.06163 -0.03837 0.24398 1.17447 0.81405 0.76388 0.38614 0.90592 0.91600 0.73544 -0.12049 -0.22772 0.19825 1.17439 0.81405 0.75693 0.53915 0.92147 0.94010 0.75020 0.01596 0.11724 0.20465 1.17439 0.81405 0.75691 0.53927 0.92156 0.93987 0.75036 0.01610 0.11700 0.20509 1.17440 0.81406 0.75395 0.54978 0.90769 0.93419 0.76736 0.08294 0.13804 0.23763 1.17440 0.81406 0.75392 0.54985 0.90768 0.93423 0.76739 0.08210 0.13814 0.23724 1.17418 0.81434 0.72353 0.73370 0.86697 0.94042 0.92832 0.13785 0.25078 0.22786 1.17436 0.81442 0.75047 0.66798 0.69214 0.97764 0.96241 0.04196 0.20270 0.19940 0.50707 0.20967 0.50705 0.20962 0.51403 0.23983 0.51402 0.23986 0.50911 0.25898 0.50917 0.25902 0.50514 0.24992 0.50988 0.24783 0.50986 0.24786 0.50768 0.24701 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 S O O O C C C C C C C C H H H H H H H H H H 0.983708 -0.395537 -0.513248 -0.513289 -0.043890 0.454076 -0.234122 -0.234603 -0.360050 -0.359017 -0.797947 -0.483489 0.283265 0.283330 0.246136 0.246121 0.231911 0.231813 0.244942 0.242294 0.242284 0.245310 0.00000 -1.65964348e+00 -5.33607252e-03 -1.10065454e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2184 -0.0136 -2.7976 5.0618 -64.3746 -77.2842 -84.9587 -0.0092 -8.7068 -0.0486 11.1646 -1.7450 -9.4195 -0.0092 -8.7068 -0.0486 -48.3773 -0.1426 -22.2047 -39.4843 -0.1486 -48.4634 -15.6857 -0.0074 -11.5520 0.0749 -2576.6838 -451.5796 -364.2511 -1.0032 -140.6737 -1.3388 -0.0954 -55.6582 0.6104 -573.5818 -550.1417 -162.7670 0.0163 -30.4826 -0.1948 0 -933.6598636 4.856E-9 8.047E-5 8.3005859,-1.2973884,-7.0031976,-0.0068523,-6.4732851,-0.0361242 C01 [X(C8H10O3S1)] -1.6596435 -0.0053361 -1.1006545 @ 0.000258022 0.000003378 0.000368631 -0.000022885 0.000010203 -0.000104838 -0.000040515 -0.000246011 -0.000057047 -0.000047971 0.000241125 -0.000044489 -0.000248151 -0.000001988 -0.000105331 -0.000004888 0.000001598 -0.000018436 0.000027067 -0.000005065 0.000009869 0.000031141 -0.000001164 0.000002415 0.000002102 -0.000000953 -0.000002408 0.000004771 0.000002034 -0.000006303 0.000037076 0.000000902 0.000013633 0.000038465 0.000005080 -0.000069651 -0.000002306 -0.000008535 -0.000000442 -0.000004141 0.000010364 0.000003313 -0.000007175 -0.000011072 0.000000532 -0.000006396 0.000009578 -0.000000117 -0.000000422 0.000011920 -0.000003172 0.000000652 -0.000012468 -0.000006905 0.000004530 -0.000003626 0.000007596 -0.000014740 0.000018295 0.000000748 -0.000018643 -0.000019007 -0.000000367 0.000014407 -0.000004588 0.000012766 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000006645 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29148.inp" -scrdir="/scratch/" chk=000006645-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 000006645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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| 0.000374 0.000083 0.005881 0.001798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.822354e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.3292739893 148 340 148 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873058 0.000000 1.621990 2.836626 0.000000 1.621979 2.836593 2.812844 0.000000 1.868599 2.793528 2.869337 2.869371 0.000000 4.664927 5.240172 5.440978 5.441041 2.796500 0.000000 2.816675 3.546075 3.150608 4.109832 1.403592 2.467874 0.000000 2.816660 3.548111 4.109241 3.149925 1.403613 2.467876 2.475830 0.000000 4.126850 4.731277 4.541756 5.244661 2.406849 1.420621 1.411689 2.836741 0.000000 4.126801 4.732792 5.244131 4.541262 2.406831 1.420662 2.836733 1.411644 2.445352 0.000000 6.182043 6.675638 6.911998 6.911995 4.313524 1.517189 3.856145 3.856059 2.552489 2.552409 0.000000 2.784172 1.477885 3.335907 3.335800 4.168448 6.711455 4.903315 4.905057 6.156280 6.157653 8.153175 0.000000 2.929061 3.606243 2.699962 4.418121 2.176053 3.467864 1.094430 3.458639 2.195324 3.930802 4.746227 4.781384 0.000000 2.928984 3.609628 4.417146 2.698513 2.176051 3.467896 3.458627 1.094438 3.930819 2.195315 4.746142 4.784393 4.347777 0.000000 4.985421 5.522786 5.135694 6.212984 3.402805 2.180395 2.168957 3.932522 1.095793 3.439294 2.756316 6.898038 2.523852 5.026544 0.000000 4.985386 5.525142 6.212238 5.134928 3.402809 2.180423 3.932524 2.168938 3.439286 1.095803 2.756142 6.900266 5.026536 2.523874 4.346180 0.000000 6.671874 7.275495 7.513079 7.172035 4.835559 2.180203 4.615180 4.109382 3.426508 2.717092 1.103625 8.740653 5.574657 4.829905 3.749114 2.511836 0.000000 6.671976 7.272305 7.171789 7.515503 4.835600 2.180237 4.107854 4.616631 2.714770 3.428459 1.103592 8.737480 4.827572 5.576825 2.507393 3.752216 1.787648 0.000000 6.646068 6.843154 7.442310 7.439426 4.806271 2.171314 4.346351 4.342868 3.081086 3.076316 1.107269 8.309451 5.198123 5.193015 3.193183 3.184971 1.780323 1.780410 0.000000 3.005945 2.142760 3.737942 2.975829 4.536664 7.147614 5.492796 5.067750 6.740246 6.402918 8.606943 1.105336 5.486681 4.713802 7.575744 7.036529 9.079365 9.254198 8.819767 0.000000 3.004711 2.142806 2.974734 3.735945 4.536139 7.147537 5.066263 5.493460 6.401903 6.740905 8.607039 1.105355 4.711327 5.487923 7.034996 7.576981 9.255867 9.076254 8.821711 1.817537 0.000000 3.719619 2.043812 4.302809 4.303630 4.832693 7.139601 5.477874 5.480851 6.621778 6.624231 8.503936 1.102924 5.373306 5.378485 7.316575 7.320573 9.129384 9.124518 8.519558 1.807272 1.807191 0.000000 C8H10O3S 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 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8282995 0.4224193 0.4087248 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= 4656 NPrTT= 23286 LenC2= 4271 LenP2D= 14241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.72D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.105450932439 -932.768458110085 0.336992822354 -932.987300554215 -0.218842444130 -932.787136822631 0.200163731583 -933.651666577797 -0.864529755165 -933.648731321540 0.002935256257 -933.659016626652 -0.010285305112 -933.659802927066 -0.000786300415 -933.659823581092 -0.000020654026 -933.659890528310 -0.000066947217 -933.659893098875 -0.000002570565 -933.659858717958 0.000034380917 -933.659858904289 -0.000000186331 -933.659858802501 0.000000101789 -933.659859018861 -0.000000216360 -933.659859097034 -0.000000078174 -933.659859102071 -0.000000005037 -933.659859102279 -0.000000000208 -933.659859102288 -0.000000000009 -933.659859102318 -0.000000000030 -933.659859102 20 9.300392443561e+02 -3.789092379278e+03 1.129064001831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 2818572288 MDV= 2757693816 LenX= 2757693816 LenY= 2757671471 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= 11026 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452409. 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= 11026 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= 7.03D-15 1.45D-09 XBig12= 3.01D+02 9.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 2.47D+02 4.71D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 7.17D-01 1.87D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 2.51D-04 3.40D-03. 51 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 5.37D-08 5.34D-05. 8 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 8.16D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.50D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.731 -0.017 115.294 -1.646 0.053 81.627 276.912 0.004 298.623 -19.411 0.230 181.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.700S 2017-04-14T11:34:24.000+02:00 -88.30888 -18.80023 -18.77849 -18.77849 -9.96922 -9.94817 -9.94641 -9.94334 -9.94331 -9.93433 -9.93431 -9.91298 -7.89986 -5.91954 -5.91825 -5.91705 -0.99385 -0.91391 -0.89229 -0.81642 -0.74254 -0.70921 -0.67830 -0.63299 -0.59628 -0.58276 -0.54557 -0.49578 -0.46040 -0.45032 -0.43660 -0.41629 -0.41123 -0.40765 -0.39602 -0.39309 -0.38687 -0.36278 -0.34950 -0.34262 -0.33516 -0.32997 -0.26349 -0.26186 -0.26049 -0.25597 -0.25161 -0.24829 -0.23415 -0.11559 -0.08344 -0.06781 -0.03420 0.00175 0.01434 0.06278 0.06917 0.07869 0.09447 0.11785 0.12266 0.13186 0.13847 0.14251 0.15918 0.16106 0.17209 0.17980 0.18265 0.19901 0.22846 0.24219 0.24635 0.24715 0.26428 0.27093 0.29400 0.30153 0.31419 0.32244 0.33074 0.33777 0.34367 0.36379 0.37123 0.37748 0.39344 0.39910 0.40034 0.41208 0.46236 0.47058 0.47670 0.51440 0.53610 0.55916 0.59551 0.59965 0.60449 0.62186 0.63832 0.66450 0.70241 0.70955 0.71387 0.76928 0.76967 0.78958 0.83316 0.84579 0.84693 0.86623 0.87377 0.92972 0.95952 0.96996 0.97141 0.99442 1.01713 1.01768 1.06428 1.06771 1.07616 1.08871 1.15017 1.19485 1.25066 1.31254 1.38822 1.42334 1.43527 1.63251 5.03849 5.09192 5.13433 7.32993 22.26640 22.48915 22.50145 22.54399 22.58759 22.62951 22.66999 22.75130 41.40148 41.41356 41.47160 191.56661 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 S O O O C C C C C C C C H H H H H H H H H H 0.983711 -0.395545 -0.513254 -0.513301 -0.043836 0.454031 -0.234153 -0.234624 -0.360039 -0.358982 -0.797946 -0.483492 0.283277 0.283338 0.246131 0.246112 0.231913 0.231815 0.244947 0.242297 0.242287 0.245312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.983711 -0.395545 -0.513254 -0.513301 -0.043836 0.454031 0.049124 0.048714 -0.113908 -0.112870 -0.089272 0.246404 0.00000 -1.68092887e+00 -3.22319275e-03 1.06778536e+00 1.72730882e+02 -1.69333125e-02 1.15293588e+02 -1.64603556e+00 5.31747166e-02 8.16272052e+01 -46.5009 -12.2143 -0.0031 -0.0028 -0.0002 7.5303 13.0443 24.2325 51.2372 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 -45.8343 23.9576 51.1292 63.7535 116.3058 129.2918 135.3006 211.4417 235.1951 247.3137 311.2268 315.4996 355.5500 385.0530 408.1383 463.2949 477.5732 531.0565 597.0583 620.7875 706.9395 777.3251 826.5412 832.8265 848.7840 924.4716 954.8084 964.8195 984.8180 990.7923 994.3104 1048.8748 1055.0704 1108.9913 1110.6460 1119.4284 1185.2070 1218.1538 1297.6919 1382.4973 1393.0434 1398.4499 1407.8233 1439.6332 1469.9229 1472.5285 1473.5328 1474.3940 1594.8276 1595.4139 2973.8691 2981.2689 3064.2125 3079.9149 3093.7000 3102.9772 3138.8170 3140.2918 3164.9549 3167.7660 1.0202 3.1548 4.8258 4.1711 1.1333 5.0898 4.4028 5.3266 6.3793 6.8200 5.0218 4.2557 8.0783 4.1277 2.8662 6.6467 4.4120 5.0095 6.5106 6.9614 3.3323 4.8189 1.6903 4.7146 1.2438 9.0345 12.8652 1.3006 1.3815 1.4410 5.4925 1.5985 2.4937 1.3466 1.2575 1.2859 1.1348 3.0849 1.2613 6.3234 2.9465 1.2174 1.1205 1.0484 1.1037 2.1889 1.0690 1.0830 6.0152 6.9572 1.0280 1.0390 1.0947 1.1059 1.1001 1.1027 1.0893 1.0895 1.0956 1.0970 0.0013 0.0011 0.0074 0.0100 0.0090 0.0501 0.0475 0.1403 0.2079 0.2458 0.2866 0.2496 0.6017 0.3606 0.2813 0.8406 0.5929 0.8324 1.3674 1.5806 0.9812 1.7156 0.6804 1.9266 0.5279 4.5493 6.9103 0.7133 0.7894 0.8334 3.1994 1.0361 1.6356 0.9758 0.9139 0.9494 0.9392 2.6971 1.2514 7.1208 3.3689 1.4028 1.3085 1.2802 1.4050 2.7965 1.3676 1.3871 9.0142 10.4335 5.3568 5.4410 6.0557 6.1806 6.2038 6.2554 6.3233 6.3304 6.4663 6.4859 0.3623 5.0839 1.3748 1.0501 0.1150 2.0479 2.9329 17.6781 3.3707 4.4419 4.0453 6.7439 3.7172 0.7665 0.0000 31.7089 46.4807 131.2604 50.7075 0.1387 1.3210 4.8498 95.9289 38.1109 0.4046 77.8978 80.9442 1.5395 0.0000 4.9274 2.0546 20.3561 24.5921 13.2609 0.1327 6.9264 9.2244 5.9581 2.4000 0.4380 11.2986 16.9728 0.7373 16.2981 17.2716 23.7683 11.2654 23.1421 15.3686 0.1252 45.2992 19.9633 18.6053 24.0187 14.3801 10.5019 13.4022 5.4548 0.3162 9.0243 16 8 8 8 6 6 6 6 6 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