Gaussian 09 GINC-KIMIK2133 CBGUSER 000028422 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1765999999999 0 1 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8713.inp" -scrdir="/scratch/" chk=000028422.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 000028422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 7 8 11 7 9 12 19 10 20 10 21 22 13 23 14 24 15 16 17 18 1.1606 1.1606 1.1605 1.1606 1.3949 1.3949 1.4545 1.395 1.395 1.4546 1.0887 1.3948 1.0874 1.3948 1.0874 1.086 1.3562 1.0895 1.3562 1.0894 1.4277 1.4273 1.4277 1.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 5 5 13 6 6 14 11 11 15 12 12 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 11 9 12 12 6 19 19 10 20 20 10 21 21 9 22 22 13 23 23 14 24 24 15 16 16 17 18 18 120.006 120.0346 119.9594 119.9982 120.0458 119.956 119.9917 119.9988 120.0094 120.0017 120.8932 119.1051 120.005 120.8811 119.1139 119.9974 120.0022 120.0004 126.7221 113.8019 119.4748 126.715 113.8115 119.4724 119.0933 121.5349 119.362 119.096 121.5423 119.3517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 1 2 3 4 1 2 3 4 15 16 17 18 15 16 17 18 13 13 14 14 13 13 14 14 23 3 24 1 23 3 24 1 -1 -1 -1 -1 -2 -2 -2 -2 180.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1897 180.1152 180.1328 179.9798 180.1038 179.962 179.8332 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 8 8 11 11 7 7 11 11 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 20 20 6 6 21 21 5 5 23 23 6 6 24 24 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 19 6 19 10 20 10 20 13 23 13 23 5 19 5 19 10 21 10 21 14 24 14 24 9 22 9 22 8 22 8 22 15 16 15 16 17 18 17 18 -0.0039 179.9414 179.9808 -0.0739 0.0071 -179.9696 -179.9776 0.0457 -91.2222 88.3689 88.7625 -91.6464 0.0004 -179.945 -179.9691 0.0856 0.0 179.9918 179.9695 -0.0387 88.7142 -91.6767 -91.2552 88.3538 -0.0067 -179.9974 179.9704 -0.0202 0.0031 179.9938 -179.9888 0.0019 -179.7719 -0.919 0.6579 179.5108 -179.7569 -0.9124 0.6539 179.4985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 144 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 24 24 24 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= 7260 NPrTT= 38622 LenC2= 6425 LenP2D= 21746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00454 0.01321 0.01894 0.01939 0.02008 0.02049 0.02098 0.02120 0.02156 0.02162 0.02168 0.02188 0.02311 0.02644 0.02669 0.03181 0.04709 0.05628 0.05947 0.06398 0.07339 0.07637 0.08115 0.08303 0.14424 0.15462 0.15991 0.16010 0.16055 0.16121 0.18188 0.21887 0.22495 0.23244 0.23846 0.24008 0.24200 0.25064 0.25514 0.33782 0.34287 0.34792 0.34898 0.35090 0.35250 0.35922 0.36879 0.39948 0.40753 0.41314 0.41442 0.41734 0.41841 0.43101 0.45220 0.45643 0.46556 0.47654 0.48372 0.55985 0.59489 1.03642 1.27371 1.27417 1.27467 RFO step: Lambda=-3.45291373D-07. 1 2 3 0.00158828 0.00000275 0.00000000 0.00000186 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.25999 2.26105 2.26018 2.26122 2.68862 2.70237 2.76867 2.68795 2.69960 2.76519 2.06638 2.66088 2.06381 2.66196 2.07200 2.06756 2.61839 2.07629 2.61958 2.07616 2.72518 2.72050 2.72464 2.71947 2.07268 2.02929 2.18122 2.06112 2.18454 2.03753 2.12274 2.06468 2.09577 2.09668 2.10850 2.07801 2.10953 2.08291 2.09075 2.10362 2.08707 2.09249 2.27932 2.00245 2.00142 2.28474 1.99879 1.99965 2.08877 2.18520 2.00922 2.08743 2.18128 2.01448 3.14536 3.16717 3.14068 3.15745 3.14362 3.14071 3.14135 3.14219 -0.00110 3.14052 3.14004 -0.00152 0.00082 -3.14078 -3.14028 0.00130 -3.13887 0.00201 0.00224 -3.14006 0.00076 -3.14086 -3.14124 0.00032 -0.00013 3.14130 -3.14135 0.00008 0.00069 -3.14064 -3.14131 0.00055 -0.00022 3.14147 3.14138 -0.00011 -0.00013 3.14137 -3.14156 -0.00006 3.14050 -0.00144 -0.00039 3.14086 -3.14038 0.00032 0.00094 -3.14154 0.00012 0.00014 0.00013 0.00010 -0.00001 0.00008 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00010 -0.00004 -0.00006 -0.00008 0.00002 0.00005 -0.00004 0.00007 -0.00003 0.00003 -0.00010 0.00007 -0.00001 0.00000 -0.00002 0.00002 -0.00013 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00005 0.00003 -0.00008 -0.00001 0.00010 -0.00009 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00008 0.00003 0.00008 -0.00003 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00003 -0.00003 -0.00011 0.00004 0.00014 -0.00001 -0.00008 0.00033 0.00011 0.00021 0.00003 0.00021 0.00014 0.00033 0.00006 -0.00008 -0.00007 -0.00021 0.00000 0.00013 0.00013 0.00026 -0.00009 -0.00028 -0.00004 -0.00022 0.00008 0.00010 0.00003 0.00005 -0.00083 -0.00068 -0.00077 -0.00063 -0.00007 -0.00010 0.00006 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00022 0.00014 0.00009 0.00001 -0.00032 0.00016 -0.00046 0.00002 0.00009 0.00010 0.00009 0.00006 -0.00012 0.00021 0.00010 0.00001 -0.00016 0.00009 0.00000 -0.00026 -0.00009 0.00007 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00006 0.00022 -0.00009 -0.00007 0.00002 0.00009 -0.00029 0.00020 0.00004 0.00006 -0.00009 -0.00007 0.00001 0.00006 -0.00014 -0.00017 0.00031 -0.00002 0.00009 -0.00008 0.00010 0.00022 -0.00032 0.00036 0.00005 -0.00041 -0.00058 0.00022 0.00037 -0.00010 0.00036 -0.00026 0.00025 -0.00045 0.00020 0.00014 0.00030 0.00035 0.00011 -0.00456 0.00233 0.00120 0.00016 0.00027 0.00038 0.00031 0.00042 -0.00023 -0.00013 -0.00027 -0.00018 0.00064 0.00061 0.00069 0.00065 -0.00014 -0.00025 -0.00025 -0.00036 -0.00003 -0.00006 0.00007 0.00004 0.00044 0.00011 0.00033 0.00001 0.00006 0.00006 -0.00003 -0.00003 0.00007 0.00007 0.00010 0.00010 0.00043 0.00116 0.00047 0.00120 -0.00034 -0.00044 -0.00002 -0.00012 0.00008 0.00009 0.00009 0.00005 -0.00015 0.00022 0.00011 0.00003 -0.00016 0.00009 -0.00002 -0.00028 -0.00008 0.00006 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00006 0.00025 -0.00009 -0.00007 -0.00001 0.00015 -0.00026 0.00011 0.00003 0.00015 -0.00018 -0.00011 0.00001 0.00010 -0.00017 -0.00019 0.00036 0.00000 0.00007 -0.00008 0.00010 0.00023 -0.00033 0.00025 0.00013 -0.00038 -0.00050 0.00019 0.00031 -0.00004 0.00031 -0.00027 0.00025 -0.00042 0.00017 0.00003 0.00034 0.00049 0.00010 -0.00464 0.00266 0.00131 0.00037 0.00030 0.00059 0.00046 0.00075 -0.00017 -0.00021 -0.00035 -0.00039 0.00064 0.00074 0.00082 0.00091 -0.00024 -0.00053 -0.00029 -0.00058 0.00005 0.00005 0.00010 0.00009 -0.00039 -0.00057 -0.00044 -0.00062 -0.00001 -0.00003 0.00003 0.00000 0.00007 0.00010 0.00007 0.00010 0.00066 0.00130 0.00057 0.00121 -0.00066 -0.00028 -0.00048 -0.00010 2.26007 2.26114 2.26026 2.26127 2.68847 2.70259 2.76878 2.68798 2.69944 2.76527 2.06636 2.66059 2.06373 2.66202 2.07197 2.06760 2.61837 2.07632 2.61957 2.07610 2.72543 2.72041 2.72457 2.71946 2.07283 2.02903 2.18133 2.06115 2.18469 2.03735 2.12263 2.06468 2.09587 2.09651 2.10832 2.07836 2.10953 2.08298 2.09067 2.10372 2.08730 2.09216 2.27956 2.00259 2.00103 2.28424 1.99898 1.99997 2.08872 2.18551 2.00895 2.08768 2.18086 2.01465 3.14539 3.16751 3.14116 3.15755 3.13898 3.14338 3.14266 3.14256 -0.00081 3.14111 3.14050 -0.00078 0.00065 -3.14099 -3.14062 0.00092 -3.13823 0.00275 0.00305 -3.13915 0.00052 -3.14140 -3.14153 -0.00026 -0.00009 3.14134 -3.14126 0.00017 0.00030 -3.14121 3.14144 -0.00007 -0.00023 3.14143 3.14141 -0.00011 -0.00006 3.14146 -3.14148 0.00004 3.14116 -0.00013 0.00018 -3.14111 -3.14104 0.00004 0.00047 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000040 0.007676 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.372537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 7 8 11 7 9 12 19 10 20 10 21 22 13 23 14 24 15 16 17 18 1.1959 1.1965 1.196 1.1966 1.4228 1.43 1.4651 1.4224 1.4286 1.4633 1.0935 1.4081 1.0921 1.4086 1.0965 1.0941 1.3856 1.0987 1.3862 1.0987 1.4421 1.4396 1.4418 1.4391 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 8 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 5 5 13 6 6 14 11 11 15 12 12 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 11 9 12 12 6 19 19 10 20 20 10 21 21 9 22 22 13 23 23 14 24 24 15 16 16 17 18 18 118.7559 116.2695 124.9746 118.0935 125.1648 116.7417 121.6241 118.2973 120.0786 120.1307 120.8082 119.061 120.8669 119.3419 119.7911 120.5288 119.5804 119.8908 130.5952 114.7321 114.6727 130.9062 114.5222 114.5716 119.6775 125.2027 115.1198 119.601 124.9779 115.4211 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A31 A32 A33 A34 A35 A36 A37 1 2 3 4 1 2 3 15 16 17 18 15 16 17 13 13 14 14 13 13 14 23 3 24 1 23 3 24 -1 -1 -1 -1 -2 -2 -2 180.2161 -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 = 0.0 181.4655 179.9476 180.9088 180.1164 179.9497 179.9862 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 8 8 11 11 7 7 11 11 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 20 20 6 6 21 21 5 5 23 23 6 6 24 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 19 6 19 10 20 10 20 13 23 13 23 5 19 5 19 10 21 10 21 14 24 14 24 9 22 9 22 8 22 8 22 15 16 15 16 17 18 17 -0.0632 179.9385 179.911 -0.0873 0.0471 -179.9535 -179.9247 0.0747 -179.8442 0.1153 0.1282 -179.9123 0.0436 -179.9582 -179.9798 0.0184 -0.0077 179.983 -179.9863 0.0044 0.0394 -179.9452 180.0163 0.0317 -0.0127 179.9929 179.9879 -0.0065 -0.0073 179.9871 -179.9979 -0.0036 179.9374 -0.0824 -0.0222 -180.0419 -179.9306 0.0186 0.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.464871 0.000000 10.786568 8.459345 0.000000 8.329258 4.688173 4.464788 0.000000 4.888334 3.730401 7.063711 4.996118 0.000000 7.072201 5.050277 4.888339 3.730514 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0.83958 -0.06383 0.18316 0.19404 1.17442 0.81380 0.76201 0.58569 0.87759 0.83121 0.88583 0.11135 0.12693 0.21393 1.17442 0.81380 0.76200 0.58601 0.88326 0.84126 0.87007 0.11507 0.12510 0.21178 1.17424 0.81415 0.75559 0.32700 0.88544 0.90106 0.87577 -0.02514 -0.00732 -0.04692 1.17424 0.81415 0.75556 0.32720 0.88410 0.90356 0.87455 -0.03027 -0.02265 -0.02602 1.17451 0.81363 0.78041 0.30834 0.91674 0.82338 0.83612 0.16271 0.22074 0.21456 1.17449 0.81361 0.77733 0.32312 0.82460 0.84259 0.91157 0.21916 0.20277 0.16276 1.17451 0.81363 0.78038 0.30830 0.91909 0.82267 0.83456 0.16050 0.22415 0.21327 1.17449 0.81361 0.77734 0.32307 0.82804 0.84905 0.90160 0.21760 0.20144 0.16581 0.51593 0.21808 0.51691 0.22455 0.51695 0.22490 0.51771 0.23316 0.51265 0.20284 0.51268 0.20259 0.0949 6.9684 2.3471 7.3537 -137.8059 -101.6700 -109.3967 0.0385 -0.2592 -7.2947 -21.5150 14.6209 6.8942 0.0385 -0.2592 -7.2947 -1.9687 20.1344 20.3211 -0.0255 98.1649 -75.9242 2.4291 31.2591 -4.2257 -0.1712 -7349.6514 -1240.5665 -793.8011 -0.4605 1.7408 1.7397 -70.5014 -4.1261 -25.9450 -1204.9571 -1203.9381 -353.0062 119.4340 2.6079 -3.7337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432015 0.000000 11.126633 11.206198 0.000000 7.092444 8.472512 4.448368 0.000000 4.989050 4.016016 7.217342 4.722813 0.000000 7.274326 6.296109 4.985653 4.008768 2.483895 0.000000 5.880464 5.438741 5.811273 3.544538 1.422757 1.422404 0.000000 5.810212 3.545489 7.841711 5.980098 1.430035 2.856861 2.454961 0.000000 7.829470 5.973588 5.884046 5.437202 2.841567 1.428568 2.444959 2.445826 0.000000 7.197740 4.726970 7.260087 6.265114 2.459518 2.467781 2.821466 1.408076 1.408647 0.000000 3.536873 3.625987 8.130612 4.880255 1.465117 3.783024 2.452751 2.567786 4.303870 3.835232 0.000000 8.380779 7.749846 3.534073 3.619356 3.855408 1.463274 2.561611 4.317292 2.462356 3.771489 5.013707 0.000000 2.638030 2.635909 9.515389 6.157562 2.590058 5.052352 3.794461 3.188700 5.352567 4.589499 1.385594 6.351033 0.000000 8.575922 8.620243 2.637850 2.635584 4.610330 2.592160 3.192285 5.370933 3.805460 5.040387 5.494251 1.386221 6.878439 0.000000 1.195934 3.489255 10.342119 6.552290 3.862113 6.225617 4.867425 4.619185 6.690521 6.011741 2.445032 7.411760 1.442101 7.739525 0.000000 3.499194 1.196496 10.377440 7.387464 3.169509 5.599111 4.566358 3.107317 5.530862 4.460030 2.508429 7.013519 1.439627 7.755150 2.432042 0.000000 9.964338 10.030460 1.196035 3.498297 6.032055 3.861387 4.621199 6.705877 4.875348 6.213581 6.935093 2.444373 8.319676 1.441815 9.159476 9.187419 0.000000 7.681224 8.428129 3.505870 1.196585 4.473688 3.170221 3.114635 5.548809 4.574094 5.580586 4.988577 2.505942 6.350818 1.439082 6.984557 7.431525 2.435396 0.000000 5.653039 6.039321 5.561830 2.559890 2.166782 2.185865 1.093482 3.438731 3.443102 3.914813 2.613249 2.824274 3.992824 2.948453 4.791085 5.032997 4.373176 2.398624 0.000000 5.567731 2.567982 8.933830 6.910722 2.199432 3.948809 3.453257 1.092121 3.427031 2.160865 2.841361 5.408454 2.957019 6.454113 4.380460 2.401648 7.796841 6.567503 4.350843 0.000000 8.925568 6.892895 5.679517 6.060490 3.938015 2.185892 3.440001 3.436069 1.096456 2.172846 5.400128 2.647648 6.436253 4.027931 7.784135 6.543119 4.823628 5.063027 4.354017 4.324964 0.000000 7.923538 4.881720 8.020385 7.340466 3.449113 3.456688 3.915573 2.168122 2.171975 1.094107 4.729541 4.634084 5.285766 5.965246 6.727667 4.879720 7.040957 6.613476 5.008913 2.478666 2.498658 0.000000 3.408386 4.616062 7.775822 4.093370 2.168118 3.991873 2.569571 3.498577 4.821829 4.626891 1.098725 4.989564 2.097155 5.187764 2.570878 3.446830 6.597366 4.422820 2.248265 3.910999 5.893799 5.606925 0.000000 9.365090 8.359969 3.401265 4.611034 4.647235 2.163954 3.489279 4.831235 2.576924 3.985000 5.922457 1.098655 7.213425 2.096486 8.353773 7.735110 2.567910 3.444341 3.893228 5.893358 2.282638 4.647018 6.003485 0.000000 0.8039815 0.1956931 0.1573849 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 38622 LenC2= 6292 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.96D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -754.728664632486 -754.594222270866 0.134442361619 -754.887649766434 -0.293427495568 -754.908734609241 -0.021084842807 -754.921835321717 -0.013100712476 -754.927955720104 -0.006120398387 -754.928216015932 -0.000260295828 -754.928238970547 -0.000022954614 -754.928240747086 -0.000001776540 -754.928250343659 -0.000009596573 -754.928250156710 0.000000186949 -754.928250573536 -0.000000416826 -754.928250605608 -0.000000032071 -754.928250652768 -0.000000047160 -754.928250655418 -0.000000002651 -754.928250655706 -0.000000000288 -754.928250655723 -0.000000000017 -754.928250655711 0.000000000013 -754.928250656 18 7.521981998887e+02 -3.794815591514e+03 1.267311605179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73518308e-02 2.74159595e+00 9.23435188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.064528980 -0.021364865 0.033113192 0.022368091 -0.034302199 -0.063585668 0.065426981 -0.020792465 0.032226970 -0.025634661 -0.038048456 -0.060211187 0.000356003 -0.003643402 -0.005906599 -0.000997767 -0.004399761 -0.005290044 0.000129259 -0.008469079 0.009392270 -0.007455451 0.010500661 -0.008738509 0.007269963 0.010912476 -0.008536817 0.000047800 0.006876570 -0.004501124 -0.003170397 0.008238839 0.015041499 0.004557875 0.010065984 0.013267875 -0.001779953 0.001488956 0.000827740 0.000310230 -0.000561838 0.002504914 0.052510349 0.013615444 -0.030876830 -0.021144251 0.026499696 0.053529584 -0.053043069 0.013529291 -0.030501595 0.024436942 0.030377888 0.050195718 0.000062690 -0.003922355 0.002353770 -0.005645899 0.000349752 -0.000933219 0.005627397 0.000435736 -0.001051132 -0.000047343 0.003999663 -0.004169271 -0.007718873 -0.000912793 0.006107064 0.008063065 -0.000473744 0.005741403 0.065426981 0.023728350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.969648409004 -754.969671155516 -0.000022746512 -754.969670941307 0.000000214209 -754.969671394701 -0.000000453394 -754.969671582441 -0.000000187739 -754.969671593876 -0.000000011435 -754.969671594470 -0.000000000594 -754.969671594595 -0.000000000125 -754.969671594595 0.000000000000 -754.969671595 9 7.510152701444e+02 -3.734827309645e+03 1.237713619466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1.17441 0.81392 0.75809 0.58921 0.96338 0.86928 0.76640 0.14378 0.06398 0.17473 1.17443 0.81395 0.75779 0.59041 0.94511 0.87828 0.76962 0.15529 0.13257 0.19564 1.17439 0.81408 0.75474 0.54968 0.91167 0.90720 0.79462 -0.02255 0.15829 0.20928 1.17446 0.81380 0.76121 0.61823 0.91433 0.89744 0.76460 -0.01569 0.19867 0.20914 1.17446 0.81379 0.76081 0.61985 0.93268 0.88566 0.75811 0.10249 0.12281 0.17332 1.17423 0.81413 0.74630 0.38341 0.92327 0.85547 0.86998 -0.14487 -0.04215 0.12912 1.17422 0.81415 0.74643 0.37906 0.86531 0.89798 0.88667 -0.09188 -0.08637 0.12194 1.17456 0.81365 0.78180 0.34284 0.85227 0.87255 0.81197 0.21124 0.17472 0.20429 1.17457 0.81354 0.78337 0.36304 0.82775 0.87601 0.82978 0.22344 0.17526 0.19138 1.17456 0.81365 0.78183 0.34291 0.93773 0.79721 0.80143 0.13276 0.24330 0.21576 1.17457 0.81352 0.78372 0.35735 0.83001 0.88703 0.81669 0.21557 0.16804 0.20207 0.51184 0.23359 0.51137 0.22407 0.51354 0.23939 0.51312 0.23623 0.51029 0.22497 0.51110 0.23334 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N C C C C C C C C C C C C C C H H H H H H 0.023667 0.004705 0.022339 0.001609 0.473181 0.497906 -0.494562 -0.317174 -0.413090 -0.251410 -0.336197 -0.343979 0.291120 0.292484 -0.239881 -0.258136 -0.241158 -0.248569 0.254564 0.264560 0.247065 0.250655 0.264742 0.255558 0.00000 8.90134618e-01 1.93277713e+00 -9.35154591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2625 4.9126 -2.3769 5.9078 -155.3870 -107.3990 -107.9208 6.6178 -9.5801 4.2205 -31.8181 16.1699 15.6482 6.6178 -9.5801 4.2205 22.9712 9.9938 -61.4916 57.1364 39.1550 -64.0812 8.6998 -3.2777 -50.6844 -17.3162 -9084.6882 -1426.5799 -660.6888 127.2263 -795.4070 88.5974 360.4331 -480.8353 377.2925 -1588.2261 -1349.1423 -364.4957 277.7812 -175.0328 53.7330 0 -754.9696716 9.427E-9 5.646E-5 -23.6559607,12.0219361,11.6340246,4.9201879,-7.122588,3.1378609 C01 [X(C14H6N4)] 0.8901346 1.9327771 -0.9351546 @ -0.000060657 -0.000125728 -0.000016121 -0.000064190 0.000091075 -0.000082135 0.000126224 0.000006776 0.000025274 -0.000044908 -0.000072787 0.000053228 0.000043957 -0.000014028 0.000038803 -0.000065524 0.000012346 0.000003599 -0.000020103 -0.000019299 -0.000008209 0.000044494 0.000117417 -0.000079696 0.000071788 -0.000058083 -0.000001089 -0.000110628 -0.000048271 0.000025184 0.000001685 0.000007150 0.000004938 0.000055545 -0.000009934 0.000008288 0.000030149 0.000020152 -0.000051174 0.000052314 0.000033080 0.000083204 0.000026516 0.000129708 0.000092994 0.000035416 -0.000120813 0.000086679 -0.000130924 -0.000016588 -0.000066452 -0.000014954 0.000088417 -0.000092170 0.000004570 -0.000015307 0.000000720 0.000009055 -0.000018795 0.000010781 -0.000008597 0.000013863 -0.000007863 0.000028090 0.000012329 -0.000007261 -0.000003673 -0.000024789 -0.000010424 -0.000005648 0.000012109 -0.000011098 224.1765999999999 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000028422 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H6N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11258.inp" -scrdir="/scratch/" chk=000028422-Freq.chk nprocshared=8 mem=31GB #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 000028422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000059 0.007069 0.002763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.780957e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.1287481207 192 456 192 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432014 0.000000 11.126634 11.206198 0.000000 7.092444 8.472511 4.448368 0.000000 4.989051 4.016016 7.217342 4.722812 0.000000 7.274326 6.296109 4.985653 4.008767 2.483895 0.000000 5.880464 5.438741 5.811274 3.544537 1.422756 1.422404 0.000000 5.810212 3.545489 7.841711 5.980098 1.430035 2.856861 2.454961 0.000000 7.829471 5.973588 5.884046 5.437202 2.841567 1.428568 2.444960 2.445827 0.000000 7.197740 4.726970 7.260087 6.265114 2.459518 2.467781 2.821466 1.408076 1.408647 0.000000 3.536873 3.625986 8.130613 4.880255 1.465117 3.783023 2.452750 2.567785 4.303870 3.835232 0.000000 8.380779 7.749846 3.534074 3.619356 3.855407 1.463274 2.561611 4.317291 2.462355 3.771488 5.013707 0.000000 2.638030 2.635908 9.515389 6.157562 2.590058 5.052352 3.794461 3.188700 5.352567 4.589500 1.385594 6.351033 0.000000 8.575922 8.620243 2.637851 2.635584 4.610329 2.592160 3.192285 5.370933 3.805460 5.040387 5.494251 1.386222 6.878439 0.000000 1.195934 3.489255 10.342120 6.552290 3.862113 6.225617 4.867425 4.619185 6.690521 6.011741 2.445032 7.411760 1.442102 7.739525 0.000000 3.499194 1.196496 10.377440 7.387464 3.169509 5.599111 4.566358 3.107317 5.530862 4.460031 2.508428 7.013519 1.439626 7.755149 2.432042 0.000000 9.964338 10.030460 1.196036 3.498297 6.032054 3.861387 4.621199 6.705877 4.875348 6.213581 6.935093 2.444373 8.319676 1.441816 9.159476 9.187419 0.000000 7.681224 8.428129 3.505871 1.196584 4.473688 3.170221 3.114635 5.548809 4.574094 5.580586 4.988577 2.505943 6.350819 1.439082 6.984557 7.431525 2.435396 0.000000 5.653039 6.039321 5.561830 2.559889 2.166782 2.185865 1.093482 3.438732 3.443102 3.914814 2.613250 2.824274 3.992825 2.948453 4.791085 5.032997 4.373176 2.398623 0.000000 5.567731 2.567982 8.933830 6.910722 2.199433 3.948809 3.453258 1.092121 3.427031 2.160865 2.841361 5.408454 2.957020 6.454113 4.380460 2.401648 7.796841 6.567503 4.350844 0.000000 8.925568 6.892895 5.679517 6.060489 3.938014 2.185891 3.440002 3.436069 1.096456 2.172846 5.400127 2.647647 6.436253 4.027931 7.784135 6.543119 4.823627 5.063027 4.354016 4.324964 0.000000 7.923537 4.881719 8.020385 7.340465 3.449113 3.456688 3.915572 2.168121 2.171975 1.094107 4.729540 4.634083 5.285765 5.965246 6.727666 4.879719 7.040957 6.613476 5.008913 2.478664 2.498658 0.000000 3.408386 4.616062 7.775821 4.093369 2.168117 3.991872 2.569570 3.498577 4.821829 4.626891 1.098726 4.989563 2.097156 5.187763 2.570878 3.446830 6.597366 4.422819 2.248265 3.910999 5.893798 5.606924 0.000000 9.365090 8.359969 3.401265 4.611034 4.647235 2.163954 3.489280 4.831235 2.576923 3.985000 5.922457 1.098654 7.213425 2.096486 8.353773 7.735109 2.567910 3.444342 3.893229 5.893358 2.282637 4.647018 6.003485 0.000000 C14H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:10,8,9,7,11,12,15,16,17,18,5,6,13,14,1,2,3,4/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:24N1N1N1N1C3C3C3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s5;s6;s11;s12;s1s13;s2s13;s3s14;s4s14;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8039814 0.1956931 0.1573849 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= 7260 NPrTT= 38622 LenC2= 6292 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.96D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -754.800324936650 -754.831526588098 -0.031201651447 -754.924973664622 -0.093447076524 -754.482225833094 0.442747831528 -754.929968128135 -0.447742295041 -754.969401737118 -0.039433608983 -754.969670103845 -0.000268366728 -754.969711093703 -0.000040989858 -754.969717163028 -0.000006069325 -754.969700458477 0.000016704551 -754.969697759612 0.000002698865 -754.969700737478 -0.000002977866 -754.969700810002 -0.000000072524 -754.969700834181 -0.000000024179 -754.969700844744 -0.000000010564 -754.969700845047 -0.000000000303 -754.969700845091 -0.000000000044 -754.969700845096 -0.000000000005 -754.969700845098 -0.000000000002 -754.969700845 19 7.510150540334e+02 -3.734826951766e+03 1.237713448766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379278. IVT= 132190 IEndB= 132190 NGot= 4160749568 MDV= 3988964723 LenX= 3988964723 LenY= 3988927418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254493. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.05D-14 1.33D-09 XBig12= 1.29D+03 2.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.05D-14 1.33D-09 XBig12= 4.73D+02 3.92D+00. 72 vectors produced by pass 2 Test12= 1.05D-14 1.33D-09 XBig12= 3.78D+00 2.88D-01. 72 vectors produced by pass 3 Test12= 1.05D-14 1.33D-09 XBig12= 4.08D-03 8.29D-03. 67 vectors produced by pass 4 Test12= 1.05D-14 1.33D-09 XBig12= 1.02D-06 1.01D-04. 24 vectors produced by pass 5 Test12= 1.05D-14 1.33D-09 XBig12= 1.60D-10 1.42D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.33D-09 XBig12= 1.49D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.515 0.324 210.069 -0.006 0.025 65.253 714.151 -12.813 515.714 -0.021 0.087 96.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.100S Wed May 3 23:07:08 2017 -14.06086 -14.05791 -14.05277 -14.04956 -10.02084 -10.01826 -9.99498 -9.99384 -9.99204 -9.99024 -9.98651 -9.98311 -9.98287 -9.98220 -9.97016 -9.96887 -9.96589 -9.96205 -0.88485 -0.88183 -0.87083 -0.86755 -0.84869 -0.81301 -0.79649 -0.74983 -0.74155 -0.66543 -0.66067 -0.60502 -0.59586 -0.57594 -0.56021 -0.52507 -0.49375 -0.47200 -0.46849 -0.43580 -0.42117 -0.41474 -0.41332 -0.40475 -0.38436 -0.38079 -0.36880 -0.34871 -0.34566 -0.34087 -0.34065 -0.33745 -0.33717 -0.33240 -0.33017 -0.32945 -0.32671 -0.32341 -0.30562 -0.26693 -0.25802 -0.16099 -0.15415 -0.08001 -0.07608 -0.07286 -0.05593 -0.03765 -0.03479 -0.02898 -0.02493 0.03714 0.04189 0.04505 0.05547 0.05901 0.06440 0.06658 0.06806 0.10046 0.10299 0.13279 0.14490 0.15256 0.15923 0.17343 0.19558 0.20142 0.20292 0.20556 0.21625 0.22065 0.22755 0.23063 0.24427 0.24778 0.26107 0.26271 0.27242 0.27637 0.28491 0.29230 0.30212 0.30386 0.30436 0.31425 0.31826 0.33153 0.34044 0.34154 0.34437 0.35012 0.35802 0.36520 0.37510 0.37676 0.38237 0.38736 0.39531 0.40018 0.40692 0.41444 0.43535 0.44030 0.45016 0.46479 0.47580 0.48245 0.49944 0.50660 0.52307 0.54388 0.56105 0.57033 0.57321 0.57739 0.58628 0.59278 0.59514 0.59898 0.60527 0.61210 0.63302 0.64836 0.67078 0.68102 0.70998 0.74965 0.78297 0.79585 0.80548 0.82346 0.82889 0.89326 0.91312 0.93780 0.97445 0.98211 0.99756 1.00659 1.01872 1.03121 1.04662 1.05079 1.09395 1.13618 1.14919 1.22432 1.25570 1.28227 1.29919 1.31610 1.33754 1.33969 1.37119 1.42928 22.20710 22.38687 22.42185 22.50882 22.51063 22.57378 22.58350 22.59094 22.60004 22.62392 22.67564 22.68882 22.69630 22.74096 31.43794 31.44062 31.45715 31.46070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N C C C C C C C C C C C C C C H H H H H H 0.023669 0.004698 0.022332 0.001603 0.473086 0.497892 -0.494509 -0.317163 -0.413091 -0.251390 -0.336244 -0.344042 0.291149 0.292427 -0.239887 -0.258127 -0.241139 -0.248538 0.254631 0.264566 0.247089 0.250666 0.264751 0.255571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N C C C C C C C C C C C C C C 0.023669 0.004698 0.022332 0.001603 0.473086 0.497892 -0.239878 -0.052597 -0.166002 -0.000723 -0.071493 -0.088471 0.291149 0.292427 -0.239887 -0.258127 -0.241139 -0.248538 0.00000 -6.40517430e-01 -2.23436211e+00 1.75836753e-03 3.47514750e+02 3.24060176e-01 2.10069109e+02 -5.75231124e-03 2.46116976e-02 6.52530238e+01 -0.0008 0.0006 0.0008 1.6185 6.4616 7.5918 24.1721 28.3155 60.5509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1142 28.2790 60.5509 79.1801 90.7892 116.7451 125.7386 138.2061 172.7978 207.7860 209.8337 237.4896 309.3599 322.2396 348.7773 372.9565 416.3486 428.6316 437.7239 448.1526 482.2556 594.6035 596.2776 602.4736 621.6077 628.0999 657.5904 661.0922 689.1782 764.1871 768.9371 816.6349 818.7180 907.7412 926.8628 963.1010 968.7202 974.2668 986.1256 1007.4419 1111.6160 1147.5063 1152.0255 1197.7473 1205.6982 1266.5881 1333.4328 1361.1451 1371.0179 1404.0928 1433.6932 1481.8150 1573.3260 1588.8135 1590.7620 1604.6005 2167.5674 2168.1222 2179.1792 2179.9908 3121.4511 3121.9815 3135.2320 3164.6936 3171.4208 3192.6095 10.1422 10.8613 11.6602 5.1406 6.2475 10.5472 13.2596 11.9829 10.4047 8.0252 6.5137 7.8202 3.9049 3.8559 8.7511 6.0238 4.1982 9.4481 10.4026 9.8326 4.9193 12.0975 12.2149 5.0386 7.4696 7.4050 6.8803 5.4503 1.7158 7.8330 6.4392 6.5021 1.5080 1.4451 1.3650 1.5209 1.5980 3.3794 6.1462 1.3971 1.9496 4.5133 3.7098 1.6853 1.1676 2.8747 1.6394 1.8340 1.9338 3.0055 2.5609 2.3252 5.2770 6.2632 5.9164 5.5988 12.6196 12.6217 12.6368 12.6384 1.0898 1.0897 1.0898 1.0934 1.0915 1.0955 0.0035 0.0051 0.0252 0.0190 0.0303 0.0847 0.1235 0.1349 0.1830 0.2041 0.1690 0.2599 0.2202 0.2359 0.6272 0.4937 0.4288 1.0227 1.1743 1.1635 0.6741 2.5200 2.5588 1.0776 1.7005 1.7212 1.7530 1.4034 0.4802 2.6951 2.2432 2.5548 0.5956 0.7016 0.6909 0.8312 0.8835 1.8899 3.5214 0.8355 1.4194 3.5015 2.9009 1.4245 1.0001 2.7171 1.7174 2.0019 2.1416 3.4910 3.1014 3.0081 7.6962 9.3152 8.8210 8.4934 34.9335 34.9570 35.3569 35.3878 6.2564 6.2578 6.3114 6.4521 6.4680 6.5790 4.3422 0.0585 2.8901 1.9028 0.0004 1.3962 3.7484 8.0795 0.0308 10.6438 1.4080 0.0113 0.0586 0.5161 1.0042 0.2987 3.1364 0.0011 5.1544 1.1876 2.9342 0.7260 1.1156 0.1220 17.6723 9.0870 2.6373 0.0956 39.6492 2.8987 0.0584 1.5568 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