Gaussian 09 GINC-KIMIK2034 CBGUSER 000228655 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.4516999999999 0 1 AuxInfo=1/0/N:17,18,16,11,12,10,14,15,13,2,3,1,8,9,7,5,6,4/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:29ClClClOOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHH/rB:;;;;;;;;s4;s5s10;s6s10;s4s7;s5s8;s6s9;s1s13;s2s14;s3s15;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29952.inp" -scrdir="/scratch/" chk=000228655.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228655 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 35 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 16 17 18 10 13 11 14 12 15 13 14 15 11 12 19 20 21 22 23 16 17 18 24 25 26 27 28 29 1.7645 1.7647 1.7655 1.4608 1.3889 1.4546 1.3785 1.447 1.394 1.1986 1.2049 1.2007 1.5305 1.5376 1.1199 1.1072 1.1095 1.1059 1.106 1.5043 1.5028 1.4993 1.1131 1.1127 1.1154 1.1133 1.1231 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 12 4 4 4 11 11 12 5 5 5 10 10 20 6 6 6 10 10 22 4 4 7 5 5 8 6 6 9 1 1 1 13 13 24 2 2 2 14 14 26 3 3 3 15 15 28 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 11 12 19 12 19 19 10 20 21 20 21 21 10 22 23 22 23 23 7 16 16 8 17 17 9 18 18 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 118.116 118.2486 117.3808 106.9786 103.2009 109.7597 113.1526 111.3673 111.9118 108.7185 102.3442 109.8881 112.3242 112.2652 110.8162 108.6734 102.7332 110.1456 112.8335 111.6617 110.4097 122.6951 106.8252 130.4773 122.7078 107.7159 129.5763 121.5842 107.4844 130.9231 108.7612 109.4872 109.5753 110.6479 111.3635 106.9804 108.6858 109.5464 109.7305 110.2014 111.8402 106.8105 108.7052 109.6628 109.7763 109.0685 112.4523 107.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 13 10 10 14 14 14 11 11 15 15 15 12 12 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 13 13 11 11 11 14 14 12 12 12 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 19 7 16 10 20 21 8 17 10 22 23 9 18 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 24 25 1 24 25 2 26 27 2 26 27 3 28 29 3 28 29 -107.8348 132.5695 13.1269 -0.9288 179.5834 91.4876 -149.5192 -31.7428 3.5372 -176.4232 77.165 -163.0785 -45.4512 6.2822 -172.7717 103.4158 -9.113 -134.7913 -143.614 103.8572 -21.8211 -16.5198 -129.0487 105.273 164.8239 51.5741 -73.4809 49.5771 -63.6727 171.2722 -77.2299 169.5203 44.4652 -169.2321 70.4698 -48.3802 11.3346 -108.9635 132.1864 -156.1226 83.8256 -34.8248 23.9206 -96.1312 145.2184 -147.209 93.2591 -25.4444 33.8578 -85.6742 155.6223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 10153 NPrTT= 49863 LenC2= 8451 LenP2D= 26192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.13D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00154 0.00219 0.00446 0.00539 0.00984 0.01207 0.01431 0.02214 0.02456 0.03241 0.03784 0.03958 0.04463 0.04634 0.05107 0.05390 0.05620 0.05737 0.06183 0.06245 0.07118 0.07231 0.07345 0.07670 0.07786 0.08050 0.11289 0.11391 0.13570 0.14285 0.15022 0.15981 0.16049 0.16085 0.16331 0.16493 0.16795 0.19639 0.21164 0.21778 0.22308 0.22866 0.23775 0.24126 0.24568 0.24766 0.25070 0.25155 0.25622 0.25912 0.27667 0.27972 0.28785 0.29497 0.30353 0.30748 0.31199 0.31399 0.31873 0.32036 0.32120 0.32170 0.32328 0.32439 0.32460 0.32710 0.32732 0.32934 0.33020 0.33082 0.33530 0.35864 0.38990 0.40073 0.46141 0.48046 0.50712 0.88515 1.02934 1.04648 RFO step: Lambda=-2.41608388D-09. 1 2 3 0.00232439 0.00000672 0.00000000 0.00000637 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.52045 3.51147 3.51573 2.82183 2.66138 2.80684 2.65094 2.81080 2.67520 2.34854 2.35598 2.34651 2.89960 2.90659 2.08642 2.08014 2.08642 2.07994 2.08375 2.87389 2.86621 2.86528 2.08161 2.07410 2.08330 2.07568 2.08430 2.07494 2.02918 2.00562 2.01155 1.91897 1.86030 1.88805 1.95314 1.93068 1.91035 1.93734 1.82267 1.91143 1.94354 1.91040 1.93711 1.86876 1.83246 1.92570 1.97091 1.92599 1.93654 2.16920 1.88365 2.22970 2.15574 1.88201 2.24446 2.15301 1.87972 2.24912 1.94566 1.85871 1.88321 1.91501 1.93509 1.92456 1.95732 1.87800 1.88555 1.89216 1.93358 1.91634 1.95440 1.87274 1.88290 1.88992 1.93747 1.92557 -1.63735 2.52554 0.47270 0.04957 -3.05607 1.25167 -2.93528 -0.85971 0.15646 -2.94139 1.37941 -2.80466 -0.71705 0.20568 -2.88474 1.36853 -0.65426 -2.80267 -2.85084 1.40957 -0.73885 -0.71568 -2.73847 1.39630 -3.07626 1.19860 -0.97998 1.10850 -0.89983 -3.07840 -1.03821 -3.04654 1.05807 -2.57346 1.65506 -0.47499 0.60570 -1.44897 2.70417 -2.77878 1.43343 -0.67047 0.40948 -1.66150 2.51779 -2.67082 1.55105 -0.56519 0.52568 -1.53565 2.63130 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00005 -0.00001 0.00002 0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00026 -0.00022 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00023 -0.00021 -0.00011 0.00007 0.00016 0.00032 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00008 -0.00008 -0.00007 -0.00006 -0.00007 -0.00009 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00031 0.00031 0.00029 0.00030 0.00030 0.00028 0.00028 0.00028 0.00026 0.00006 0.00004 0.00007 0.00004 0.00002 0.00004 0.00006 0.00005 0.00007 0.00611 0.00648 0.00592 0.00615 0.00652 0.00597 -0.00038 -0.00040 -0.00037 -0.00040 -0.00042 -0.00039 -0.00019 -0.00021 -0.00018 -0.00020 -0.00021 -0.00019 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00009 -0.00001 0.00002 0.00005 0.00006 0.00006 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00005 0.00006 0.00005 0.00005 0.00003 0.00008 0.00008 0.00007 0.00006 0.00005 0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00002 0.00003 0.00008 0.00005 -0.00044 -0.00048 -0.00044 -0.00048 -0.00052 -0.00048 0.00004 0.00004 0.00004 0.00005 0.00005 0.00006 0.00032 -0.00007 -0.00003 -0.00005 0.00000 0.00002 -0.00006 -0.00002 0.00003 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00025 -0.00021 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00024 -0.00025 -0.00009 0.00007 0.00016 0.00034 0.00003 0.00004 0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00006 -0.00007 -0.00007 0.00002 0.00010 -0.00003 -0.00001 0.00000 -0.00010 -0.00015 -0.00005 -0.00005 -0.00005 0.00008 0.00009 0.00036 0.00035 0.00032 0.00039 0.00038 0.00034 0.00034 0.00033 0.00030 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00005 0.00611 0.00652 0.00594 0.00618 0.00660 0.00602 -0.00082 -0.00088 -0.00081 -0.00088 -0.00094 -0.00087 -0.00016 -0.00018 -0.00014 -0.00015 -0.00016 -0.00013 3.52077 3.51140 3.51570 2.82178 2.66137 2.80686 2.65088 2.81078 2.67522 2.34859 2.35600 2.34651 2.89961 2.90661 2.08643 2.08014 2.08642 2.07993 2.08375 2.87381 2.86623 2.86527 2.08159 2.07405 2.08330 2.07569 2.08430 2.07494 2.02920 2.00562 2.01153 1.91899 1.86032 1.88807 1.95313 1.93065 1.91034 1.93735 1.82266 1.91140 1.94357 1.91039 1.93713 1.86877 1.83246 1.92572 1.97090 1.92598 1.93654 2.16915 1.88390 2.22949 2.15576 1.88200 2.24446 2.15299 1.87971 2.24914 1.94543 1.85845 1.88312 1.91508 1.93525 1.92489 1.95735 1.87804 1.88556 1.89215 1.93356 1.91630 1.95442 1.87277 1.88291 1.88988 1.93746 1.92557 -1.63741 2.52547 0.47263 0.04959 -3.05598 1.25164 -2.93528 -0.85971 0.15636 -2.94155 1.37937 -2.80471 -0.71710 0.20576 -2.88465 1.36889 -0.65390 -2.80235 -2.85045 1.40994 -0.73850 -0.71534 -2.73813 1.39660 -3.07625 1.19860 -0.97995 1.10848 -0.89985 -3.07840 -1.03818 -3.04651 1.05812 -2.56735 1.66158 -0.46905 0.61189 -1.44237 2.71019 -2.77961 1.43254 -0.67128 0.40859 -1.66244 2.51692 -2.67097 1.55087 -0.56533 0.52553 -1.53581 2.63118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.016738 0.002325 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.389452e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 16 17 18 10 13 11 14 12 15 13 14 15 11 12 19 20 21 22 23 16 17 18 24 25 26 27 28 29 1.8629 1.8582 1.8604 1.4932 1.4083 1.4853 1.4028 1.4874 1.4157 1.2428 1.2467 1.2417 1.5344 1.5381 1.1041 1.1008 1.1041 1.1007 1.1027 1.5208 1.5167 1.5162 1.1015 1.0976 1.1024 1.0984 1.103 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 12 4 4 4 11 11 12 5 5 5 10 10 20 6 6 6 10 10 22 4 4 7 5 5 8 6 6 9 1 1 1 13 13 24 2 2 2 14 14 26 3 3 3 15 15 28 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 11 12 19 12 19 19 10 20 21 20 21 21 10 22 23 22 23 23 7 16 16 8 17 17 9 18 18 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 116.2635 114.9134 115.2533 109.9486 106.5874 108.1773 111.9069 110.6196 109.455 111.0017 104.4315 109.5167 111.3568 109.4578 110.9884 107.0722 104.9923 110.3346 112.9248 110.351 110.9558 124.2857 107.9251 127.7524 123.5148 107.8313 128.5982 123.3583 107.7 128.865 111.4783 106.496 107.8998 109.7221 110.8722 110.269 112.1462 107.6013 108.0341 108.4127 110.7862 109.7984 111.9788 107.3002 107.8821 108.2842 111.0086 110.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 13 13 13 10 10 14 14 14 11 11 15 15 15 12 12 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 5 5 5 8 8 8 6 6 6 9 9 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 10 10 10 13 13 11 11 11 14 14 12 12 12 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 11 12 19 7 16 10 20 21 8 17 10 22 23 9 18 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 24 25 1 24 25 2 26 27 2 26 27 3 28 29 3 28 -93.8131 144.7026 27.0837 2.8401 -175.1002 71.7157 -168.179 -49.2576 8.9643 -168.5294 79.0345 -160.6951 -41.0842 11.7845 -165.2835 78.4107 -37.4862 -160.5813 -163.3409 80.7622 -42.3329 -41.0057 -156.9027 80.0023 -176.2568 68.6745 -56.1486 63.5124 -51.5563 -176.3794 -59.4852 -174.5539 60.623 -147.4483 94.828 -27.2151 34.7042 -83.0196 154.9373 -159.2126 82.1292 -38.4152 23.4613 -95.1969 144.2587 -153.0265 88.8685 -32.3828 30.119 -87.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.4516999999999 AuxInfo=1/0/N:17,18,16,11,12,10,14,15,13,2,3,1,8,9,7,5,6,4/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:29ClClClOOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHH/rB:;;;;;;;;s4;s5s10;s6s10;s4s7;s5s8;s6s9;s1s13;s2s14;s3s15;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.079118 0.000000 10.444453 6.483002 0.000000 3.878484 6.941568 7.068373 0.000000 5.908239 3.836848 6.292364 3.258590 0.000000 7.399323 6.255002 3.804464 3.621453 3.846873 0.000000 2.959244 6.567168 7.635758 2.272490 3.593747 4.995543 0.000000 7.865411 2.976677 4.435595 4.761868 2.268716 3.306425 5.167025 0.000000 7.473725 5.988779 3.038652 4.364528 4.416898 2.266685 4.718801 3.578867 0.000000 5.094836 5.843144 5.708252 1.460784 2.426387 2.425463 2.739141 3.414013 3.159170 0.000000 5.794026 5.056101 6.008262 2.404627 1.454594 2.851644 3.646384 2.732057 4.036813 1.530546 0.000000 6.090361 6.788905 5.027132 2.350336 3.715198 1.447006 3.937846 3.999854 2.703952 1.537629 2.560764 0.000000 2.661514 7.167373 7.866557 1.388901 3.723095 4.755627 1.198612 5.432843 4.969272 2.444421 3.362594 3.508014 0.000000 7.051488 2.659278 5.505020 4.364223 1.378476 3.938472 4.468879 1.204929 4.137690 3.227678 2.431888 4.239091 4.816207 0.000000 7.919050 5.803357 2.657553 4.417491 4.170568 1.393962 5.227520 3.071778 1.200653 3.084063 3.607049 2.427399 5.293473 3.860098 0.000000 1.764514 8.517530 9.208960 2.324073 4.964349 5.895326 2.457703 6.817306 6.311429 3.709055 4.484893 4.533279 1.504256 6.173974 6.595815 0.000000 7.319578 1.764672 6.499296 5.342434 2.327958 5.375184 4.870177 2.453080 5.198432 4.404299 3.704648 5.578244 5.458492 1.502809 5.131093 6.780338 0.000000 9.265294 5.593047 1.765516 5.683667 4.780114 2.333820 6.530382 3.044824 2.459192 4.284474 4.366500 3.693367 6.620646 4.141168 1.499260 7.936625 5.365094 0.000000 5.075404 5.377385 5.463788 2.119952 2.452862 2.860044 2.290360 3.240441 2.716535 1.119898 2.201309 2.214428 2.513244 2.967642 2.999505 3.978046 3.924775 4.250216 0.000000 5.471118 5.708489 7.058592 2.414245 2.007585 3.710677 3.862149 3.683578 5.068169 2.203616 1.107219 3.205155 3.339127 3.225105 4.635267 4.151644 4.300961 5.380427 3.008024 0.000000 6.859120 5.039993 5.400144 3.268040 2.108294 2.377761 4.660841 2.398788 3.947103 2.204639 1.109513 2.624573 4.371953 2.565307 3.212814 5.466481 4.010959 3.666199 2.875909 1.824851 0.000000 6.295043 7.532734 5.727888 2.559558 4.256963 2.005544 4.567827 4.700676 3.722255 2.215174 2.888679 1.105880 3.876509 4.934651 3.269241 4.600911 6.321225 4.329395 3.144468 3.211896 2.841480 0.000000 6.042600 7.414018 5.060835 2.728352 4.510659 2.102254 3.936532 4.725737 2.488860 2.200695 3.519550 1.106012 3.600945 4.962944 2.627366 4.572796 6.193134 4.050101 2.489838 4.161961 3.683120 1.816400 0.000000 2.379716 9.308357 9.277992 2.685331 5.724154 5.964663 3.112609 7.379898 6.373899 4.063315 5.050207 4.529891 2.163968 6.876257 6.694111 1.113137 7.605387 8.094779 4.384091 4.792959 5.923130 4.498008 4.373817 0.000000 2.380573 8.645177 9.589185 2.520855 4.955481 6.066291 3.224497 6.929598 6.834045 3.932368 4.382511 4.757432 2.172608 6.270440 6.937281 1.112663 6.926580 8.179802 4.431958 3.792450 5.322460 4.618598 5.008431 1.788999 0.000000 6.933324 2.382306 6.576571 5.323419 2.801563 5.604353 4.412899 3.036210 5.014221 4.461091 4.126403 5.669805 5.208211 2.158783 5.206620 6.566624 1.115434 5.624639 3.738993 4.778157 4.588159 6.526827 6.104879 7.369711 6.879232 0.000000 7.064850 2.383302 7.523089 5.456894 2.454249 6.027895 4.966514 3.273303 6.080831 4.756486 3.892680 6.071168 5.479042 2.177806 5.981767 6.648184 1.113340 6.278389 4.412112 4.210930 4.332742 6.698250 6.750546 7.575522 6.674983 1.789421 0.000000 9.284812 4.547948 2.390157 5.813699 4.257465 2.876827 6.491855 2.207557 2.973401 4.360827 4.138998 4.146929 6.677288 3.385128 2.146949 8.051955 4.506096 1.123116 4.247950 5.159491 3.436192 4.819765 4.656455 8.358665 8.249187 4.875127 5.435971 0.000000 9.719207 6.236428 2.383070 5.963820 5.202830 2.417306 7.136248 3.592046 3.304401 4.645578 4.573877 3.861977 7.058027 4.701599 2.180528 8.267957 6.028722 1.111093 4.858702 5.463531 3.691259 4.226237 4.342608 8.380474 8.391673 6.427407 6.846288 1.797646 0.000000 0.3431591 0.1555454 0.1172682 -18.82276 -18.79709 -18.79556 -18.78461 -10.06271 -10.06103 -10.04898 -9.99718 -9.98569 -9.98471 -9.98312 -9.98173 -9.96312 -9.19160 -9.18999 -9.17716 -7.01783 -7.01621 -7.00327 -7.00291 -7.00284 -7.00136 -7.00119 -6.98860 -6.98841 -1.06690 -1.06248 -1.05333 -0.98845 -0.98134 -0.97249 -0.82504 -0.82252 -0.80869 -0.76662 -0.71225 -0.69044 -0.65767 -0.63629 -0.59996 -0.55035 -0.54301 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0.88780 0.91337 0.92148 0.93292 0.94924 0.97625 0.98619 0.98855 1.00681 1.02174 1.05646 1.06767 1.08179 1.10855 1.12019 1.13280 1.18235 1.19897 1.22658 1.23300 1.26383 1.27202 1.28450 1.61124 1.62730 1.65502 1.69262 1.74733 1.76461 5.88043 5.88225 5.89030 5.89178 5.89575 5.89911 5.89968 5.90448 5.91153 8.65175 8.66281 8.67634 22.34149 22.34330 22.36776 22.42696 22.54024 22.55189 22.55629 22.58159 22.58659 41.46832 41.48282 41.50034 41.50320 41.51679 41.53066 217.53225 217.54440 217.55904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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3.816637 3.872377 0.000000 5.594249 6.025356 7.258386 2.591195 2.057378 3.631348 3.951617 3.781424 5.241211 2.190040 1.100765 2.985548 3.514734 3.306876 4.708157 4.508368 4.416402 5.458977 3.077195 0.000000 6.783202 5.295696 5.663154 3.409731 2.126242 2.493910 4.374337 2.523635 4.227437 2.168423 1.104084 2.656048 4.306553 2.636655 3.417477 5.615394 4.090292 3.825572 2.650802 1.816949 0.000000 6.687639 7.701669 5.997933 2.783443 4.220275 2.066601 4.848370 4.765911 3.767949 2.212703 2.776308 1.100654 4.163267 4.945890 3.314349 5.002740 6.316173 4.434310 3.108495 2.825675 2.847429 0.000000 6.335680 7.566284 5.284281 2.642168 4.652063 2.137327 4.249787 4.719917 2.457642 2.182039 3.500505 1.102673 3.701868 5.040088 2.614584 4.565839 6.295363 4.084241 2.517462 3.930074 3.711161 1.815338 0.000000 2.418541 8.045075 9.038830 2.918009 5.471722 6.273274 2.972165 6.609607 5.930259 4.240526 5.296287 4.945982 2.157973 6.102637 6.544687 1.101541 6.441329 7.938931 4.322615 5.339077 6.273314 5.334765 4.568684 0.000000 2.435590 8.074266 9.427099 2.429716 4.858006 6.080961 3.314594 6.508193 6.418354 3.916065 4.578515 4.667663 2.169533 5.847115 6.717627 1.097565 6.288482 8.047136 4.403479 4.270920 5.617189 4.730251 4.615106 1.804360 0.000000 5.080008 2.430463 7.537583 4.586350 2.785625 5.977894 2.810359 3.035152 5.870697 4.275338 4.063697 5.724270 3.889154 2.138257 5.909837 5.088336 1.102435 6.352201 3.682119 4.737386 4.611359 6.440017 6.173831 5.715992 5.788491 0.000000 5.845214 2.433742 8.234021 5.176651 2.479171 6.356935 4.008867 3.291470 6.845992 4.771128 3.957851 6.195877 4.775456 2.165509 6.577806 5.918276 1.098401 6.827119 4.511959 4.401199 4.379525 6.683157 6.894453 6.756927 6.360235 1.800597 0.000000 8.903440 5.307089 2.428625 5.638227 4.671425 2.848899 5.830620 2.704855 2.989580 4.185191 4.263597 4.090991 6.225924 3.925227 2.136555 7.687285 5.155804 1.102965 3.709577 5.263032 3.545406 4.833828 4.575556 7.965631 8.044889 5.580391 5.979281 0.000000 9.738715 6.962769 2.433389 6.049560 5.575403 2.451868 6.857289 4.116347 3.308470 4.620843 4.725477 3.937748 6.955477 5.204941 2.167566 8.297021 6.603509 1.098011 4.505678 5.509833 3.850303 4.386293 4.417628 8.539096 8.457839 7.053484 7.301948 1.806533 0.000000 0.3144208 0.1651769 0.1229714 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= 203 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 49863 LenC2= 8468 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.45D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 204 206 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2179.52491394299 -2179.35760311074 0.167310832252 -2179.71497672681 -0.357373616076 -2179.69384081217 0.021135914644 -2179.82542336413 -0.131582551967 -2179.84133042878 -0.015907064647 -2179.84185692459 -0.000526495813 -2179.84217703804 -0.000320113442 -2179.84218890743 -0.000011869391 -2179.84235201955 -0.000163112125 -2179.84235055999 0.000001459564 -2179.84235258097 -0.000002020978 -2179.84235261479 -0.000000033823 -2179.84235266101 -0.000000046220 -2179.84235266222 -0.000000001216 -2179.84235266221 0.000000000014 -2179.84235266228 -0.000000000073 -2179.84235266 17 2.173839720365e+03 -8.640796227805e+03 2.544439402394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72260845e-01 -8.76024179e-01 1.89527003e+00 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 17 17 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005352261 -0.036325327 -0.021517069 0.040206734 0.015283727 -0.004426958 0.008472319 0.035966461 -0.025042334 -0.012315620 -0.002240133 0.011004918 0.006368402 -0.021301489 -0.001939293 0.006092156 0.012180787 0.018254341 0.036215324 -0.007660643 -0.058608687 0.005140640 0.062767088 0.005955198 -0.012327484 -0.012839580 -0.067674079 -0.005224610 0.006325889 0.000419711 0.001188148 0.002275055 0.010336045 -0.006354188 0.000085500 0.001772541 -0.028082611 0.010092848 0.047831309 -0.008936789 -0.053337013 -0.003621303 0.009353953 0.006241046 0.058382337 -0.012224449 0.015178164 0.022303932 -0.019191744 -0.025525657 -0.009522342 0.015794099 -0.019269951 0.026822987 -0.002780209 0.001566700 0.009255982 -0.005238431 0.006529266 -0.001810430 -0.002127017 -0.002406006 -0.002538162 -0.000391024 -0.006004640 -0.003943530 0.000618724 -0.003272693 0.000119209 0.007080030 -0.001031016 -0.000452383 0.001858855 0.004157164 -0.007116040 0.000852963 0.002847842 0.007130145 -0.003469381 0.009144342 -0.001018614 -0.012562266 0.004837507 -0.002643395 -0.002664265 -0.004265239 -0.007714034 0.067674079 0.019964336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2179.87383440800 -2179.87385273095 -0.000018322958 -2179.87385265595 0.000000075005 -2179.87385284934 -0.000000193394 -2179.87385289094 -0.000000041597 -2179.87385289757 -0.000000006630 -2179.87385289772 -0.000000000146 -2179.87385289767 0.000000000044 -2179.87385289776 -0.000000000090 -2179.87385290 9 2.172588440303e+03 -8.606983230062e+03 2.528332217659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714212 -100.702799 -100.701554 -18.846494 -18.838326 -18.837372 -18.801621 -18.794277 -18.792984 -10.071405 -10.062672 -10.060700 -10.004305 -9.993813 -9.993089 -9.991095 -9.979751 -9.978807 -9.192692 -9.181347 -9.180075 -7.019413 -7.007956 -7.006727 -7.004334 -7.004094 -6.992999 -6.992811 -6.991730 -6.991514 -1.049427 -1.039958 -1.038985 -0.974962 -0.964602 -0.964204 -0.803596 -0.792526 -0.790717 -0.766920 -0.707693 -0.692922 -0.666899 -0.642538 -0.604663 -0.558382 -0.535897 -0.528285 -0.489387 -0.483695 -0.483139 -0.470437 -0.464469 -0.454652 -0.447307 -0.444874 -0.432761 -0.426633 -0.418363 -0.407746 -0.403177 -0.393182 -0.386977 -0.382588 -0.375680 -0.366251 -0.362689 -0.341441 -0.337529 -0.335066 -0.309439 -0.294594 -0.280176 -0.278963 -0.274475 -0.268073 -0.267672 -0.266358 -0.263617 -0.262138 -0.259827 -0.257523 -0.096202 -0.083047 -0.080971 -0.046029 -0.037363 -0.031605 0.009575 0.029003 0.062402 0.067973 0.077056 0.085397 0.085881 0.099269 0.107618 0.109017 0.116466 0.122437 0.131523 0.134864 0.142182 0.150886 0.158321 0.159973 0.172302 0.182050 0.187354 0.192603 0.222437 0.225304 0.234405 0.243720 0.248982 0.260530 0.263329 0.270823 0.276288 0.277856 0.286644 0.297895 0.309998 0.315317 0.327931 0.339631 0.346108 0.353477 0.363998 0.376696 0.397712 0.414518 0.433970 0.442444 0.458519 0.465124 0.474129 0.482052 0.493854 0.505555 0.511529 0.588361 0.595404 0.596366 0.606113 0.610676 0.619992 0.638919 0.662445 0.669872 0.691902 0.698238 0.705659 0.711751 0.717506 0.728498 0.736201 0.738284 0.769673 0.786085 0.803714 0.813254 0.838297 0.841474 0.846656 0.858860 0.880534 0.889636 0.899330 0.911538 0.925323 0.947683 0.949064 0.980786 0.981707 0.990158 1.010563 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22402 0.97417 1.01215 1.08857 0.92346 1.80118 1.78398 1.80187 0.22763 0.22918 0.22766 0.90131 0.68050 0.90929 0.92999 0.60438 0.94298 0.74384 1.22402 0.97412 1.01213 1.08772 0.92266 1.78696 1.80079 1.79938 0.22891 0.22767 0.22789 0.71896 0.89640 0.87727 0.65894 0.92210 0.90204 0.74384 1.22402 0.97412 1.01217 1.08785 0.92275 1.80337 1.79028 1.79346 0.22752 0.22866 0.22831 0.92837 0.76097 0.80257 0.98238 0.72576 0.77467 1.13243 0.85924 0.95142 0.90690 1.18919 1.05493 1.16396 0.40718 0.26303 0.35733 1.13242 0.85925 0.95349 0.89813 1.08366 1.18654 1.14094 0.28697 0.37802 0.32168 1.13244 0.85925 0.95313 0.89944 1.17767 1.09404 1.13443 0.38284 0.32302 0.30709 1.13254 0.85912 0.97886 0.85797 1.07430 1.20449 1.09543 0.26441 0.41166 0.33098 1.13252 0.85915 0.97574 0.86029 1.16753 1.05729 1.15444 0.40527 0.20894 0.40649 1.13256 0.85911 0.98120 0.85479 1.12306 1.13166 1.11628 0.34453 0.37965 0.27444 1.17444 0.81399 0.75051 0.55045 0.82403 0.75817 0.97090 0.05082 -0.00142 0.14107 1.17440 0.81412 0.74787 0.63117 0.80535 0.90107 0.88818 0.08887 0.16204 0.12050 1.17440 0.81411 0.74570 0.66397 0.85349 0.73971 0.99574 0.11329 0.04904 0.22450 1.17467 0.81404 0.81303 0.19567 0.85943 0.80905 0.76174 0.05384 0.04306 0.08912 1.17467 0.81401 0.81414 0.19554 0.78267 0.88178 0.76509 0.07262 0.03887 0.08166 1.17468 0.81401 0.81442 0.19485 0.83326 0.79524 0.79876 0.06356 0.07276 0.06146 1.17434 0.81413 0.72575 0.84644 0.90546 0.74513 0.98105 0.17216 0.07778 0.25419 1.17433 0.81413 0.72536 0.84939 0.79342 0.90720 0.93592 0.11271 0.16657 0.21905 1.17433 0.81413 0.72497 0.85357 0.93387 0.82281 0.87974 0.19962 0.12914 0.17290 0.50698 0.18137 0.51078 0.23344 0.50482 0.23733 0.51301 0.23887 0.50557 0.23116 0.50189 0.20107 0.50452 0.20238 0.49810 0.18187 0.50356 0.20556 0.49744 0.17661 0.50435 0.20782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl O O O O O O C C C C C C C C C H H H H H H H H H H H -0.006140 -0.011797 -0.011072 -0.285605 -0.241106 -0.263346 -0.209768 -0.227654 -0.197275 -0.032958 -0.333570 -0.373965 0.386363 0.378955 0.377021 -0.696441 -0.698082 -0.705076 0.311647 0.255783 0.257854 0.248129 0.263270 0.297041 0.293099 0.320034 0.290880 0.325953 0.287828 0.00000 -1.31862666e+00 -6.63559110e-01 2.07872001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3516 -1.6866 5.2836 6.4803 -124.6878 -141.2526 -128.3946 0.5974 2.5660 5.5527 6.7572 -9.8076 3.0504 0.5974 2.5660 5.5527 -184.2249 4.8566 147.8710 -20.8865 -11.7666 56.7744 -43.0652 0.4794 89.9565 0.0685 -3538.1755 -6715.1132 -906.2230 -338.6089 269.4221 -529.0843 -51.8927 179.0715 -123.8450 -1593.8716 -729.9754 -1246.9892 -37.5940 47.7058 -121.1443 0 -2179.8738529 4.511E-9 4.637E-6 5.0238243,-7.2917052,2.2678809,0.4441841,1.9077893,4.1283091 C01 [X(C9H11Cl3O6)] -1.3186267 -0.6635591 2.07872 @ -0.000002982 0.000001283 -0.000003666 -0.000012467 -0.000006177 0.000001761 0.000002375 -0.000001010 0.000005430 0.000008012 0.000007424 0.000002716 -0.000001836 -0.000000815 -0.000007070 -0.000000411 -0.000002556 0.000008430 -0.000000007 0.000004600 -0.000001774 0.000003381 0.000008753 0.000003427 -0.000002191 -0.000000116 -0.000001488 -0.000009282 -0.000009701 -0.000002417 0.000000016 -0.000002348 0.000000147 0.000003441 0.000004825 0.000001175 -0.000002718 -0.000009328 -0.000004590 -0.000009736 -0.000008459 -0.000000962 0.000005636 0.000003483 0.000003122 -0.000003281 0.000007308 0.000004379 0.000016163 0.000007050 -0.000011238 0.000001950 0.000001741 0.000001146 0.000002280 0.000001964 0.000000356 0.000001466 -0.000001642 0.000000178 0.000000864 -0.000001318 -0.000001090 0.000002055 -0.000000107 0.000001148 0.000000248 0.000000494 0.000001579 -0.000001649 0.000001201 -0.000002928 -0.000000601 0.000002626 -0.000002772 -0.000005454 -0.000003458 0.000001795 0.000000584 -0.000001979 -0.000001093 0.000001806 -0.000002099 0.000001272 0.000002338 -0.000001638 0.000003026 310.4516999999999 AuxInfo=1/0/N:17,18,16,11,12,10,14,15,13,2,3,1,8,9,7,5,6,4/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:29ClClClOOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHH/rB:;;;;;;;;s4;s5s10;s6s10;s4s7;s5s8;s6s9;s1s13;s2s14;s3s15;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000228655 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11Cl3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.4516999999999 0 1 AuxInfo=1/0/N:17,18,16,11,12,10,14,15,13,2,3,1,8,9,7,5,6,4/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:29ClClClOOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHH/rB:;;;;;;;;s4;s5s10;s6s10;s4s7;s5s8;s6s9;s1s13;s2s14;s3s15;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31465.inp" -scrdir="/scratch/" chk=000228655-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228655 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 35 35 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000052 0.141086 0.025068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.511573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.1886577703 226 512 226 82 82 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.4516999999999 AuxInfo=1/0/N:17,18,16,11,12,10,14,15,13,2,3,1,8,9,7,5,6,4/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:29ClClClOOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHH/rB:;;;;;;;;s4;s5s10;s6s10;s4s7;s5s8;s6s9;s1s13;s2s14;s3s15;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.500946 0.000000 10.407323 7.313276 0.000000 3.958191 6.522998 7.102517 0.000000 5.314830 4.006073 6.890583 3.122147 0.000000 7.586890 6.720816 3.990938 3.727717 4.148956 0.000000 3.155023 5.078182 7.377549 2.345182 3.059879 5.002315 0.000000 6.895557 3.131277 4.970890 4.348341 2.335292 3.600204 3.929724 0.000000 7.515071 6.683322 3.158455 4.253836 5.098080 2.340751 4.728597 3.986858 0.000000 5.205554 5.761504 5.796499 1.493249 2.488813 2.433397 2.787348 3.128921 3.258665 0.000000 5.694127 5.232213 6.306034 2.479442 1.485318 2.954874 3.464733 2.740499 4.363251 1.534404 0.000000 6.363547 6.979771 5.239532 2.430412 3.837120 1.487410 4.145638 4.033176 2.760985 1.538102 2.545827 0.000000 2.803229 6.119304 7.701498 1.408340 3.326201 4.803030 1.242791 4.559934 4.823697 2.464624 3.299542 3.652080 0.000000 6.012650 2.806822 6.171792 3.967875 1.402819 4.273655 3.309227 1.246729 4.784513 3.069839 2.435060 4.322010 3.975209 0.000000 7.944787 6.468076 2.805662 4.369982 4.700029 1.415653 5.098864 3.507955 1.241718 3.090527 3.831051 2.452160 5.156612 4.423727 0.000000 1.862944 7.438988 9.029510 2.369517 4.643441 6.017714 2.484290 6.072924 6.010376 3.766330 4.569705 4.693637 1.520796 5.420885 6.440879 0.000000 5.852321 1.858190 7.310862 4.852816 2.360394 5.745208 3.520633 2.492828 5.963060 4.292296 3.731846 5.679176 4.440773 1.516735 5.774291 5.730134 0.000000 9.144636 6.330427 1.860443 5.640056 5.232105 2.368176 6.156728 3.549189 2.490712 4.225991 4.538535 3.736468 6.379964 4.696747 1.516242 7.757248 6.015917 0.000000 5.274368 5.112573 5.264197 2.115995 2.618720 2.662631 2.386460 2.589153 2.718382 1.104086 2.183256 2.171633 2.528282 2.690845 2.781742 3.978177 3.816637 3.872377 0.000000 5.594250 6.025356 7.258386 2.591196 2.057378 3.631348 3.951617 3.781423 5.241212 2.190040 1.100765 2.985548 3.514734 3.306877 4.708157 4.508368 4.416401 5.458976 3.077195 0.000000 6.783203 5.295696 5.663155 3.409731 2.126242 2.493910 4.374337 2.523635 4.227437 2.168422 1.104084 2.656048 4.306553 2.636655 3.417478 5.615393 4.090291 3.825572 2.650802 1.816948 0.000000 6.687639 7.701670 5.997934 2.783443 4.220276 2.066601 4.848370 4.765911 3.767949 2.212704 2.776308 1.100654 4.163268 4.945891 3.314350 5.002740 6.316173 4.434309 3.108495 2.825676 2.847429 0.000000 6.335680 7.566285 5.284282 2.642168 4.652064 2.137328 4.249787 4.719917 2.457643 2.182039 3.500506 1.102673 3.701868 5.040089 2.614584 4.565839 6.295363 4.084241 2.517462 3.930074 3.711162 1.815339 0.000000 2.418541 8.045074 9.038830 2.918008 5.471721 6.273274 2.972164 6.609606 5.930258 4.240526 5.296287 4.945981 2.157973 6.102637 6.544686 1.101541 6.441328 7.938931 4.322614 5.339077 6.273314 5.334765 4.568683 0.000000 2.435589 8.074266 9.427100 2.429716 4.858006 6.080961 3.314594 6.508193 6.418354 3.916065 4.578515 4.667664 2.169533 5.847115 6.717627 1.097564 6.288481 8.047136 4.403479 4.270921 5.617189 4.730251 4.615107 1.804359 0.000000 5.080008 2.430464 7.537584 4.586350 2.785626 5.977894 2.810359 3.035152 5.870697 4.275338 4.063698 5.724271 3.889154 2.138258 5.909837 5.088335 1.102435 6.352201 3.682119 4.737386 4.611360 6.440017 6.173832 5.715991 5.788491 0.000000 5.845215 2.433741 8.234022 5.176652 2.479171 6.356935 4.008866 3.291469 6.845992 4.771127 3.957851 6.195877 4.775456 2.165509 6.577806 5.918276 1.098401 6.827119 4.511959 4.401200 4.379525 6.683158 6.894453 6.756927 6.360235 1.800597 0.000000 8.903440 5.307089 2.428626 5.638227 4.671425 2.848899 5.830620 2.704855 2.989580 4.185191 4.263596 4.090991 6.225925 3.925226 2.136555 7.687284 5.155803 1.102966 3.709577 5.263032 3.545406 4.833828 4.575556 7.965630 8.044889 5.580391 5.979281 0.000000 9.738715 6.962768 2.433389 6.049559 5.575403 2.451867 6.857289 4.116347 3.308471 4.620843 4.725476 3.937747 6.955477 5.204941 2.167566 8.297020 6.603508 1.098010 4.505678 5.509833 3.850303 4.386293 4.417628 8.539095 8.457839 7.053484 7.301948 1.806533 0.000000 C9H11Cl3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.4516999999999 AuxInfo=1/0/N:17,18,16,11,12,10,14,15,13,2,3,1,8,9,7,5,6,4/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:29ClClClOOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHH/rB:;;;;;;;;s4;s5s10;s6s10;s4s7;s5s8;s6s9;s1s13;s2s14;s3s15;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3144208 0.1651769 0.1229713 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= 10153 NPrTT= 49863 LenC2= 8468 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.45D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 206 206 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2179.54397410361 -2179.25153321006 0.292440893551 -2179.71706176738 -0.465528557323 -2179.71127055366 0.005791213717 -2179.82916118151 -0.117890627851 -2179.87262627460 -0.043465093091 -2179.87303561647 -0.000409341863 -2179.87370777302 -0.000672156553 -2179.87372851993 -0.000020746913 -2179.87387783255 -0.000149312621 -2179.87387750439 0.000000328158 -2179.87387813176 -0.000000627369 -2179.87387828292 -0.000000151157 -2179.87387840712 -0.000000124196 -2179.87387841076 -0.000000003641 -2179.87387841089 -0.000000000133 -2179.87387841089 0.000000000001 -2179.87387841088 0.000000000013 -2179.87387841 18 2.172588154802e+03 -8.606982702370e+03 2.528332011387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857012. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.31D-14 1.11D-09 XBig12= 1.80D+02 3.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 1.23D+02 3.09D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 4.71D-01 9.53D-02. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 3.32D-04 1.75D-03. 73 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 7.21D-08 3.01D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 5.91D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 1.66D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.349 -5.637 135.236 5.499 -13.610 112.271 259.939 -9.298 215.649 18.457 -36.476 221.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1945.800S Sat Jan 6 14:13:35 2018 -100.71420 -100.70280 -100.70155 -18.84649 -18.83834 -18.83740 -18.80164 -18.79430 -18.79299 -10.07141 -10.06268 -10.06070 -10.00430 -9.99381 -9.99309 -9.99109 -9.97975 -9.97880 -9.19268 -9.18135 -9.18007 -7.01940 -7.00796 -7.00672 -7.00432 -7.00408 -6.99300 -6.99281 -6.99172 -6.99151 -1.04943 -1.03997 -1.03899 -0.97497 -0.96461 -0.96421 -0.80359 -0.79253 -0.79071 -0.76692 -0.70769 -0.69292 -0.66690 -0.64254 -0.60466 -0.55838 -0.53590 -0.52829 -0.48939 -0.48370 -0.48314 -0.47044 -0.46447 -0.45465 -0.44731 -0.44487 -0.43276 -0.42663 -0.41837 -0.40775 -0.40318 -0.39318 -0.38698 -0.38259 -0.37568 -0.36625 -0.36269 -0.34144 -0.33753 -0.33507 -0.30945 -0.29460 -0.28018 -0.27896 -0.27447 -0.26808 -0.26767 -0.26636 -0.26362 -0.26213 -0.25984 -0.25753 -0.09620 -0.08305 -0.08097 -0.04603 -0.03737 -0.03160 0.00958 0.02901 0.06238 0.06797 0.07705 0.08540 0.08588 0.09927 0.10762 0.10901 0.11647 0.12244 0.13152 0.13483 0.14218 0.15087 0.15832 0.15997 0.17230 0.18205 0.18735 0.19260 0.22238 0.22532 0.23441 0.24370 0.24896 0.26056 0.26334 0.27082 0.27628 0.27786 0.28666 0.29789 0.30996 0.31530 0.32795 0.33962 0.34612 0.35350 0.36394 0.37670 0.39770 0.41451 0.43397 0.44243 0.45850 0.46512 0.47413 0.48204 0.49384 0.50556 0.51151 0.58837 0.59539 0.59636 0.60611 0.61068 0.61999 0.63890 0.66242 0.66988 0.69191 0.69823 0.70566 0.71172 0.71750 0.72849 0.73620 0.73829 0.76969 0.78604 0.80372 0.81326 0.83830 0.84147 0.84665 0.85887 0.88055 0.88965 0.89934 0.91156 0.92533 0.94769 0.94907 0.98079 0.98172 0.99017 1.01056 1.04262 1.05891 1.10219 1.10733 1.13366 1.14796 1.17482 1.19168 1.20226 1.22178 1.24619 1.26235 1.28251 1.59978 1.64008 1.65761 1.67929 1.71298 1.75659 5.87734 5.88536 5.88912 5.89054 5.89447 5.89703 5.89787 5.90639 5.90743 8.62569 8.64231 8.64579 22.31842 22.33798 22.34681 22.41987 22.53511 22.54110 22.55387 22.56333 22.58251 41.46020 41.47425 41.49335 41.49704 41.50163 41.51998 217.49745 217.51489 217.51879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl O O O O O O C C C C C C C C C H H H H H H H H H H H -0.006135 -0.011815 -0.011067 -0.285655 -0.241066 -0.263339 -0.209780 -0.227624 -0.197269 -0.032960 -0.333687 -0.373878 0.386445 0.378971 0.376891 -0.696517 -0.698101 -0.704965 0.311700 0.255787 0.257894 0.248128 0.263233 0.297049 0.293112 0.320046 0.290877 0.325928 0.287798 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 Cl Cl Cl O O O O O O C C C C C C C C C -0.006135 -0.011815 -0.011067 -0.285655 -0.241066 -0.263339 -0.209780 -0.227624 -0.197269 0.278740 0.179993 0.137483 0.386445 0.378971 0.376891 -0.106356 -0.087178 -0.091238 0.00000 9.27650848e-01 -1.39409867e+00 1.92261210e+00 1.70348904e+02 -5.63676662e+00 1.35236404e+02 5.49948134e+00 -1.36100749e+01 1.12271096e+02 -9.8580 -5.0955 -1.7737 -0.0013 0.0019 0.0023 5.0023 16.3054 25.3592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1347 16.1481 25.3073 26.8999 36.1936 49.5518 65.8183 67.9466 86.5322 89.5028 112.9197 145.1577 149.7501 192.9412 203.6436 229.0773 256.1059 268.9244 297.3446 304.3737 349.3413 371.4637 426.1005 486.7760 514.2635 539.7173 545.3817 558.5450 650.8361 658.3753 664.3906 728.3739 736.0396 738.7084 803.8843 817.3658 835.2279 880.8986 915.2306 916.7268 918.5947 931.9260 965.5390 979.1897 1036.1993 1073.4062 1084.4494 1105.0712 1117.5020 1130.6670 1166.3113 1171.7796 1177.0126 1221.8298 1256.2007 1283.6810 1289.1556 1291.5052 1314.1145 1339.3734 1362.8159 1379.5056 1425.0382 1426.8702 1428.2848 1437.7695 1460.9440 1662.6927 1674.1211 1684.6218 3038.9137 3048.1975 3051.6481 3055.2077 3056.9997 3060.4301 3124.4822 3129.5741 3141.8693 3144.3336 3151.4489 7.8108 16.4205 15.9904 8.9503 6.0529 9.2958 6.9735 4.0167 3.9731 6.3567 7.6840 9.1122 6.3075 5.5664 7.2075 8.4018 6.9923 8.7982 4.8127 3.4433 6.6419 4.1329 2.9918 4.7992 4.3517 3.4664 3.4875 4.0157 5.2181 5.8567 6.8323 6.1309 6.1582 6.2942 4.9830 4.5358 5.3814 3.4179 1.8154 1.7795 1.8188 3.1385 6.8647 4.7884 2.6945 3.2150 2.9574 2.4997 2.6791 2.7593 1.2143 1.2377 1.3141 1.1902 1.1236 1.3539 1.3649 1.4192 1.2110 1.2178 1.3288 1.3612 1.0883 1.0928 1.0870 1.0898 1.0948 10.2778 10.8152 10.5442 1.0593 1.0602 1.0596 1.0591 1.0824 1.0591 1.1063 1.1086 1.1052 1.1050 1.1059 0.0004 0.0025 0.0060 0.0038 0.0047 0.0134 0.0178 0.0109 0.0175 0.0300 0.0577 0.1131 0.0833 0.1221 0.1761 0.2598 0.2702 0.3749 0.2507 0.1879 0.4776 0.3360 0.3200 0.6700 0.6781 0.5949 0.6112 0.7381 1.3023 1.4957 1.7769 1.9164 1.9656 2.0237 1.8973 1.7854 2.2119 1.5627 0.8959 0.8811 0.9042 1.6060 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