Gaussian 09 GINC-KIMIK2028 CBGUSER 000203490 EM64L-G09RevD.01 6-Nov-2017 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 367.0987699999999 0 1 AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15495.inp" -scrdir="/scratch/" chk=000203490.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 000203490 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 29 127 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 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 R29 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 10 11 12 13 14 15 15 16 16 16 17 17 17 15 12 18 9 16 11 17 14 8 14 21 18 9 10 13 11 19 12 13 20 15 22 23 24 25 26 27 28 29 2.1327 1.7357 1.6993 1.395 1.4534 1.3617 1.4548 1.2127 1.4164 1.4152 1.0345 1.1545 1.433 1.396 1.3893 1.4057 1.0943 1.4104 1.3982 1.0928 1.5057 1.1035 1.1113 1.0963 1.0928 1.0932 1.0938 1.0941 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 11 8 8 14 6 6 9 3 3 8 8 8 11 4 4 10 2 2 11 9 9 12 5 5 6 1 1 1 14 14 22 3 3 3 24 24 25 4 4 4 27 27 28 2 3 4 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 16 17 14 21 21 9 10 10 8 13 13 11 19 19 10 12 12 11 13 13 12 20 20 6 15 15 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 102.8523 113.6356 118.0403 125.6767 114.6448 119.6002 116.585 124.0211 119.3807 116.6108 121.6515 121.5364 118.6836 120.0713 121.2451 125.7379 112.7251 121.537 118.2193 121.6914 120.0037 118.8448 120.1234 121.0316 122.6996 122.9728 114.2747 112.091 108.0623 106.6839 113.6861 109.3452 106.6008 102.0862 110.3395 110.2265 111.603 110.9288 111.3049 110.3172 110.233 101.3503 112.0646 111.2559 111.1303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 18 18 7 7 28 28 -1 -2 181.916 estimate D2E/DX2|estimate D2E/DX2 177.3303 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 18 18 16 16 9 9 9 17 17 11 11 11 14 14 21 21 8 8 21 21 6 6 10 10 6 6 9 9 3 3 8 8 8 8 19 19 4 4 10 10 2 2 11 11 5 5 5 6 6 6 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 12 12 9 9 16 16 16 11 11 17 17 17 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 11 13 8 13 24 25 26 10 12 27 28 29 9 10 9 10 5 15 5 15 3 13 3 13 11 19 11 19 12 20 12 20 4 12 4 12 2 13 2 13 9 20 9 20 1 22 23 1 22 23 -86.7447 96.6202 -109.8004 75.2802 179.0883 60.3419 -62.9936 -0.6718 179.2558 62.2061 -62.0841 -179.8492 176.179 -5.1531 -0.5717 178.0961 -0.0772 177.3491 176.5261 -6.0476 2.7834 177.7091 -175.9495 -1.0238 -178.3403 1.6833 0.2925 -179.6838 176.1078 -3.7666 1.438 -178.4363 179.9024 -0.0193 -0.1216 179.9568 3.82 -179.4862 -176.2489 0.4449 175.4373 -4.6896 -1.1389 178.7343 -103.0128 134.0686 15.0781 79.5688 -43.3498 -162.3403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 174 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= 8911 NPrTT= 44648 LenC2= 7950 LenP2D= 25521. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 2.52D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00410 0.00524 0.01032 0.01228 0.01302 0.01549 0.01669 0.01752 0.01864 0.01921 0.01969 0.02058 0.02103 0.02166 0.02202 0.02328 0.02755 0.03865 0.05033 0.05673 0.06409 0.06997 0.09957 0.10053 0.10620 0.10719 0.12616 0.15569 0.15686 0.15917 0.15990 0.16013 0.16024 0.16095 0.16136 0.16242 0.16424 0.16713 0.20648 0.22841 0.23307 0.23588 0.24208 0.24639 0.24759 0.25237 0.25603 0.26294 0.26911 0.29610 0.30025 0.30893 0.32511 0.33003 0.33835 0.33885 0.34124 0.34326 0.34357 0.34410 0.34538 0.34591 0.35094 0.36230 0.37733 0.39123 0.39569 0.40503 0.42219 0.42667 0.42718 0.44360 0.45522 0.46260 0.46773 0.51477 0.52219 0.55866 0.94443 1.49031 RFO step: Lambda=-1.49991160D-08. 1 2 0.00097117 0.00000076 0.00000045 0.00000000 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 R29 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 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 4.20403 3.49797 3.31198 2.65745 2.76851 2.63029 2.77678 2.40468 2.67960 2.59886 1.94530 2.26513 2.69798 2.66897 2.65817 2.67773 2.06145 2.67871 2.66595 2.06502 2.89405 2.08071 2.07817 2.07733 2.09124 2.09117 2.09060 2.08986 2.07682 1.76471 2.05739 2.05891 2.22457 1.99539 2.06321 2.02335 2.16369 2.09614 1.99733 2.19142 2.09441 2.09250 2.06484 2.12583 2.16348 2.03481 2.08488 2.10792 2.06300 2.11050 2.08786 2.11604 2.07925 2.18516 2.01756 2.08030 2.07985 1.83084 1.83587 1.90521 1.89707 1.90930 1.83692 1.93631 1.93613 1.91672 1.91694 1.91930 1.93866 1.93781 1.82806 1.91784 1.92083 1.91899 3.18687 3.10348 -1.15904 2.04583 3.12855 -0.00523 -3.14051 1.07052 -1.06818 -0.02586 3.10884 1.08599 -1.05367 -3.12412 3.13690 -0.00816 0.00140 3.13953 0.00072 3.12163 3.13602 -0.02626 0.00155 3.13581 -3.13672 -0.00246 3.13682 0.00045 -0.00837 3.13844 -3.13881 0.01239 0.01100 -3.12100 -3.13813 0.01054 -0.00195 -3.13646 0.06961 -3.13699 -3.07856 -0.00197 3.06939 -0.08160 -0.00883 3.12337 -3.02695 1.15530 -0.92610 0.13338 -1.96756 2.23423 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00005 0.00008 -0.00001 0.00000 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00017 0.00020 -0.00009 -0.00008 0.00021 0.00020 0.00020 -0.00038 -0.00032 0.00032 0.00031 0.00031 0.00013 0.00015 0.00009 0.00011 0.00006 0.00001 0.00009 0.00005 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00007 0.00001 0.00007 0.00001 -0.00004 -0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00025 -0.00026 -0.00019 -0.00021 -0.00022 -0.00015 -0.00004 -0.00006 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00009 -0.00014 -0.00001 0.00004 0.00008 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00100 0.00101 0.00007 -0.00001 -0.00010 -0.00010 -0.00013 -0.00142 -0.00136 0.00120 0.00119 0.00117 0.00010 0.00000 -0.00002 -0.00012 -0.00029 -0.00021 -0.00016 -0.00008 -0.00019 -0.00011 -0.00009 -0.00001 0.00015 0.00008 0.00004 -0.00003 0.00004 0.00010 -0.00004 0.00001 0.00004 -0.00002 0.00012 0.00005 -0.00009 -0.00009 -0.00003 -0.00003 0.00006 0.00001 0.00007 0.00001 0.00078 0.00083 0.00074 0.00070 0.00076 0.00066 -0.00003 -0.00007 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00003 -0.00006 -0.00003 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00003 0.00117 0.00121 -0.00002 -0.00009 0.00012 0.00010 0.00007 -0.00180 -0.00168 0.00152 0.00150 0.00148 0.00023 0.00014 0.00007 -0.00001 -0.00023 -0.00020 -0.00007 -0.00004 -0.00015 -0.00009 -0.00007 -0.00001 0.00013 0.00006 0.00004 -0.00003 0.00002 0.00007 -0.00005 0.00000 0.00011 -0.00001 0.00018 0.00006 -0.00013 -0.00016 -0.00001 -0.00005 0.00004 0.00000 0.00008 0.00003 0.00053 0.00057 0.00055 0.00050 0.00054 0.00052 4.20399 3.49791 3.31195 2.65747 2.76851 2.63031 2.77677 2.40465 2.67961 2.59887 1.94529 2.26511 2.69797 2.66898 2.65818 2.67771 2.06145 2.67869 2.66596 2.06502 2.89401 2.08071 2.07816 2.07733 2.09123 2.09117 2.09060 2.08985 2.07682 1.76476 2.05741 2.05895 2.22456 1.99540 2.06320 2.02336 2.16370 2.09612 1.99730 2.19142 2.09443 2.09250 2.06486 2.12581 2.16350 2.03477 2.08490 2.10798 2.06295 2.11049 2.08784 2.11602 2.07928 2.18520 2.01755 2.08027 2.07980 1.83081 1.83591 1.90524 1.89708 1.90930 1.83691 1.93631 1.93615 1.91674 1.91690 1.91931 1.93865 1.93782 1.82806 1.91785 1.92080 1.91900 3.18691 3.10345 -1.15786 2.04704 3.12853 -0.00532 -3.14039 1.07062 -1.06811 -0.02766 3.10716 1.08751 -1.05216 -3.12265 3.13713 -0.00801 0.00147 3.13952 0.00049 3.12144 3.13595 -0.02629 0.00140 3.13572 -3.13679 -0.00247 3.13694 0.00051 -0.00834 3.13842 -3.13878 0.01245 0.01095 -3.12100 -3.13802 0.01053 -0.00177 -3.13641 0.06948 -3.13716 -3.07857 -0.00202 3.06943 -0.08160 -0.00876 3.12340 -3.02642 1.15587 -0.92555 0.13388 -1.96701 2.23475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.006025 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.029633e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 10 11 12 13 14 15 15 16 16 16 17 17 17 15 12 18 9 16 11 17 14 8 14 21 18 9 10 13 11 19 12 13 20 15 22 23 24 25 26 27 28 29 2.2247 1.851 1.7526 1.4063 1.465 1.3919 1.4694 1.2725 1.418 1.3753 1.0294 1.1987 1.4277 1.4124 1.4066 1.417 1.0909 1.4175 1.4108 1.0928 1.5315 1.1011 1.0997 1.0993 1.1066 1.1066 1.1063 1.1059 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 11 8 8 14 6 6 9 3 3 8 8 8 11 4 4 10 2 2 11 9 9 12 5 5 6 1 1 1 14 14 22 3 3 3 24 24 25 4 4 4 27 27 28 2 3 4 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 16 17 14 21 21 9 10 10 8 13 13 11 19 19 10 12 12 11 13 13 12 20 20 6 15 15 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 101.1104 117.88 117.9669 127.4584 114.3274 118.2133 115.9292 123.9704 120.1001 114.4386 125.5593 120.0006 119.8915 118.3065 121.8014 123.9583 116.5858 119.4548 120.7749 118.2013 120.9225 119.6257 121.24 119.1321 125.2002 115.5975 119.1926 119.1669 104.8993 105.1875 109.1603 108.6943 109.3949 105.2478 110.9425 110.932 109.82 109.8327 109.9676 111.0768 111.0285 104.7404 109.8841 110.0554 109.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 2 18 7 28 -1 182.5943 -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 18 18 16 16 9 9 9 17 17 11 11 11 14 14 21 21 8 8 21 21 6 6 10 10 6 6 9 9 3 3 8 8 8 8 19 19 4 4 10 10 2 2 11 11 5 5 5 6 6 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 12 12 9 9 16 16 16 11 11 17 17 17 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 11 13 8 13 24 25 26 10 12 27 28 29 9 10 9 10 5 15 5 15 3 13 3 13 11 19 11 19 12 20 12 20 4 12 4 12 2 13 2 13 9 20 9 20 1 22 23 1 22 -66.4079 117.2176 179.253 -0.2997 -179.9379 61.3362 -61.2024 -1.4816 178.1232 62.2228 -60.3706 -178.9989 179.7311 -0.4673 0.08 179.8817 0.0413 178.8564 179.6805 -1.5044 0.089 179.6688 -179.7208 -0.1411 179.7263 0.0257 -0.4798 179.8196 -179.8403 0.7097 0.63 -178.82 -179.8018 0.6041 -0.112 -179.7061 3.9881 -179.7365 -176.3883 -0.113 175.863 -4.6754 -0.506 178.9556 -173.4316 66.1938 -53.0616 7.6419 -112.7326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 367.0987699999999 AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.241556 0.000000 5.369656 5.172732 0.000000 8.047546 2.772195 5.520566 0.000000 3.827959 6.836263 4.941308 4.880705 0.000000 3.605001 5.960161 2.692476 4.938410 2.308229 0.000000 10.860464 2.852643 6.554088 4.097329 8.053241 7.285617 0.000000 4.873354 4.546166 2.406281 3.697503 2.899356 1.416393 5.996953 0.000000 5.657944 4.015889 1.394956 4.127896 4.310980 2.424116 5.558268 1.433000 0.000000 5.696022 4.028691 3.685752 2.462885 2.812714 2.483493 5.448466 1.396040 2.442411 0.000000 7.005265 2.704994 4.165476 1.361651 4.171319 3.740422 4.290837 2.410087 2.773808 1.405650 0.000000 7.565326 1.735734 3.691681 2.308029 5.243410 4.226192 3.683988 2.813493 2.399843 2.457409 1.410368 0.000000 6.978668 2.741835 2.431014 3.609859 5.303191 3.715819 4.456969 2.462941 1.389258 2.844815 2.432346 1.398201 0.000000 3.038249 6.931655 4.096558 5.395532 1.212707 1.415234 8.179101 2.519362 3.770399 3.024643 4.425748 5.233436 4.971274 0.000000 2.132749 8.333424 4.795739 6.896400 2.392729 2.453965 9.503073 3.813646 4.853451 4.507755 5.899432 6.610628 6.168903 1.505659 0.000000 5.456644 5.686249 1.453408 6.303478 5.744535 3.573830 7.459660 3.381129 2.384109 4.596288 4.988996 4.393189 3.114047 4.878343 5.445286 0.000000 8.012114 4.209424 6.426497 1.454809 4.505085 5.237001 5.200625 4.263655 5.069063 2.870158 2.415163 3.659456 4.842236 5.308306 6.774092 7.254338 0.000000 10.109259 1.699259 5.839331 3.321567 7.422673 6.601417 1.154469 5.242268 4.761954 4.690753 3.433211 2.685590 3.567496 7.537332 8.904915 6.628400 4.599906 0.000000 5.524381 4.887710 4.566262 2.773789 2.109496 2.746426 6.144479 2.162766 3.439495 1.094344 2.183858 3.452399 3.939156 2.734132 4.220567 5.462920 2.587327 5.465268 0.000000 7.691214 2.925400 2.681587 4.481147 6.335587 4.579302 4.517884 3.451738 2.155971 3.937479 3.430383 2.173626 1.092832 5.908906 7.003127 3.093111 5.802255 3.675480 5.031797 0.000000 3.428387 6.415625 2.205677 5.761035 3.216634 1.034541 7.727698 2.073282 2.512392 3.362855 4.482356 4.702992 3.899917 2.125924 2.591468 2.989718 6.191615 7.055553 3.758079 4.572937 0.000000 2.688069 8.560824 4.601899 7.347291 3.208281 2.682234 9.519012 4.057122 4.890383 4.930892 6.267959 6.828804 6.236219 2.195368 1.103496 5.347737 7.350105 8.999846 4.797738 6.973002 2.501565 0.000000 2.672898 9.047861 5.842484 7.344423 2.548426 3.372191 10.092462 4.630518 5.792125 5.088887 6.491389 7.353702 7.054134 2.147197 1.111270 6.541555 7.011090 9.547273 4.585976 7.943028 3.653179 1.775761 0.000000 5.533560 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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 -88.12988 -18.81005 -18.80360 -18.77287 -14.06230 -14.00634 -10.03972 -9.98681 -9.97982 -9.97509 -9.96933 -9.96130 -9.95774 -9.94671 -9.94535 -9.93330 -9.92150 -7.73403 -5.75794 -5.75114 -5.74195 -1.01333 -1.00518 -0.99393 -0.88531 -0.85108 -0.81508 -0.76939 -0.73970 -0.71379 -0.69220 -0.67299 -0.64131 -0.62268 -0.59834 -0.56508 -0.54865 -0.51870 -0.50183 -0.47931 -0.47026 -0.46152 -0.44276 -0.43641 -0.43078 -0.42307 -0.41840 -0.41587 -0.40377 -0.38899 -0.38514 -0.38229 -0.37095 -0.35787 -0.34521 -0.33497 -0.32801 -0.31165 -0.30778 -0.29807 -0.29389 -0.27990 -0.25971 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.03569 0.95736 0.94563 1.01870 0.87047 0.67483 0.76547 0.53359 0.02941 0.03124 0.02211 0.74101 1.22739 0.97725 1.00701 1.09741 0.79486 1.79109 1.81243 1.79417 0.21132 0.20774 0.21137 0.61707 0.89297 0.65096 0.22505 0.84511 0.47714 1.13227 0.85946 0.93641 0.91300 1.25171 1.08395 1.11573 0.40825 0.24836 0.36158 1.13228 0.85936 0.94518 0.89062 1.18136 0.97817 1.29382 0.36181 0.13620 0.46228 1.13243 0.85925 0.97162 0.84139 1.28287 1.10482 1.02921 0.39518 0.22692 0.35831 1.15915 0.83112 0.82229 0.75726 0.97160 0.99814 1.14424 0.14617 0.15293 0.45929 1.16038 0.82963 0.95321 0.70468 0.87033 0.87216 0.99677 0.17534 0.22404 0.16020 1.17435 0.81391 0.76219 0.34683 0.82003 0.95355 0.81279 -0.08129 -0.10812 0.18059 1.17430 0.81391 0.76034 0.31859 0.89895 0.81174 0.86726 0.04400 -0.05462 0.19653 1.17421 0.81400 0.74049 0.56397 0.89875 0.95508 0.82261 0.06116 0.16702 0.26195 1.17439 0.81380 0.77568 0.28813 0.90052 0.84560 0.81232 -0.15725 -0.14775 0.17065 1.17419 0.81397 0.73131 0.64782 0.84854 0.93337 0.88522 -0.00226 0.25013 0.25705 1.17434 0.81398 0.75220 0.52406 0.91233 0.94566 0.77994 -0.02355 0.21834 0.21109 1.17449 0.81414 0.79201 0.20736 0.89100 0.84905 0.76993 -0.00697 0.04850 0.14570 1.17432 0.81416 0.71164 0.92578 0.84893 0.95025 0.85577 0.13639 0.34126 0.20896 1.17435 0.81425 0.75130 0.68275 0.95929 0.86985 0.81554 0.19347 0.14533 0.11816 1.17433 0.81425 0.75256 0.68997 0.96354 0.70512 0.98021 0.19768 0.07248 0.18477 1.17452 0.81396 0.78888 0.43627 0.86844 0.82484 0.91230 0.19304 0.22129 0.17015 0.50066 0.17112 0.51057 0.21318 0.47989 0.17190 0.50500 0.18720 0.49833 0.16951 0.51512 0.24582 0.51827 0.25142 0.51847 0.24934 0.51569 0.25118 0.51535 0.24942 0.51270 0.23688 -5.2838 -1.4238 1.8178 5.7663 -149.9175 -112.1156 -127.9888 9.1651 14.2256 -5.1761 -19.9102 17.8917 2.0185 9.1651 14.2256 -5.1761 31.6612 30.7778 -112.8210 80.3240 -0.4779 -7.6298 21.1275 15.4789 -15.2439 14.0504 -9461.8839 -1689.0845 -560.0491 4.5683 365.1218 95.1321 8.9461 54.0791 30.4534 -1724.8220 -1554.4346 -399.0243 -52.3662 20.4189 0.4251 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 0 367.0987699999999 AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.254903 0.000000 4.458443 5.307079 0.000000 8.339079 3.009080 5.627081 0.000000 4.420426 7.059061 4.940437 4.937281 0.000000 3.375317 6.080801 2.629540 4.974860 2.351198 0.000000 10.645229 2.950036 7.059724 3.758143 7.970604 7.429253 0.000000 4.726687 4.666835 2.382686 3.749655 2.972407 1.417986 6.118335 0.000000 5.198168 4.125637 1.406261 4.223950 4.374619 2.412359 5.877994 1.427708 0.000000 5.860543 4.164227 3.694233 2.479646 2.896007 2.498703 5.367339 1.412358 2.460821 0.000000 7.143057 2.849708 4.236020 1.391890 4.260828 3.775509 4.159466 2.448952 2.834570 1.416995 0.000000 7.447379 1.851048 3.762400 2.390128 5.318271 4.233303 3.806644 2.817946 2.435331 2.447985 1.417514 0.000000 6.602681 2.807982 2.501386 3.697867 5.370934 3.712885 4.803787 2.454651 1.406644 2.839362 2.460667 1.410762 0.000000 3.258131 7.061114 3.986182 5.422256 1.272502 1.375256 8.189092 2.504805 3.732359 3.044627 4.457016 5.229140 4.945885 0.000000 2.224675 8.513775 4.766498 6.951677 2.376674 2.508238 9.633175 3.869296 4.894411 4.568782 5.975667 6.668236 6.220491 1.531465 0.000000 5.479319 5.491975 1.465034 6.507632 6.403241 4.092926 7.341875 3.731725 2.459817 4.917548 5.159689 4.322759 2.913273 5.442417 6.127941 0.000000 8.462958 4.469040 6.481663 1.469409 4.502048 5.232240 4.772698 4.287231 5.133617 2.875293 2.452512 3.735373 4.912182 5.300891 6.767776 7.549700 0.000000 9.963162 1.752625 6.210837 3.130554 7.436760 6.723483 1.198657 5.347870 5.002424 4.660452 3.355026 2.783593 3.822694 7.576405 9.041932 6.470198 4.393795 0.000000 5.887695 5.045527 4.537965 2.778672 2.163518 2.730477 5.963920 2.155440 3.438046 1.090871 2.197050 3.449901 3.929808 2.743092 4.244416 5.857534 2.577127 5.382890 0.000000 7.193731 2.899431 2.799076 4.554236 6.411670 4.594336 4.987139 3.454403 2.183383 3.931808 3.441822 2.164576 1.092764 5.894168 7.075122 2.621816 5.865122 3.993149 5.022356 0.000000 2.745937 6.515926 2.122489 5.802752 3.244492 1.029406 7.977618 2.067123 2.490481 3.372317 4.515879 4.708735 3.895019 2.071126 2.644212 3.504071 6.189540 7.240785 3.737065 4.592732 0.000000 2.724181 9.033036 5.395828 7.356363 2.720588 3.171808 9.843038 4.458194 5.503495 5.055073 6.450173 7.195110 6.797757 2.159772 1.101064 6.733702 7.075838 9.371547 4.645887 7.657552 3.332129 0.000000 2.727717 9.086253 5.546630 7.363311 2.624561 3.254766 10.322998 4.534464 5.619317 5.084379 6.486443 7.269654 6.907650 2.152765 1.099720 6.904932 7.048941 9.695200 4.629759 7.789237 3.460755 1.796086 0.000000 5.117267 6.590988 2.049837 7.503354 6.823430 4.472276 8.386253 4.431753 3.335132 5.731069 6.132467 5.385538 3.983053 5.734434 6.155072 1.099278 8.468571 7.546672 6.587152 3.716307 3.678077 6.742982 6.927395 0.000000 6.148138 5.196300 2.128366 6.502196 6.860086 4.627812 7.392762 4.103672 2.778860 5.153718 5.216136 4.249210 2.898725 5.975729 6.743923 1.106636 7.630821 6.410694 6.138091 2.418845 4.137518 7.458300 7.409132 1.804994 0.000000 6.191122 5.240679 2.128209 6.498476 6.848206 4.616243 6.770961 4.095392 2.777736 5.143871 5.212641 4.250931 2.900507 5.963232 6.722850 1.106600 7.614091 6.001170 6.125096 2.416256 4.127669 7.199981 7.587085 1.805105 1.812618 0.000000 8.087572 5.010276 6.475472 2.133599 4.054943 4.999024 5.759700 4.214561 5.195081 2.865016 2.782886 4.113167 5.153983 4.925242 6.340542 7.625404 1.106296 5.246859 2.366086 6.152189 5.978255 6.749256 6.468121 8.487007 7.655383 7.846694 0.000000 8.126586 5.018228 6.450564 2.132700 4.081341 4.993730 4.907866 4.202152 5.171292 2.858231 2.769002 4.085321 5.121635 4.935143 6.343059 7.590580 1.105904 4.704057 2.378505 6.110508 5.968209 6.492912 6.702158 8.453966 7.829019 7.596028 1.810844 0.000000 9.558193 4.773671 7.482640 2.046646 5.529024 6.329644 4.731162 5.351324 6.107771 3.944611 3.319977 4.436120 5.728121 6.381322 7.831029 8.477940 1.099006 4.502492 3.671098 6.600139 7.281155 8.109172 8.075973 9.434509 8.504116 8.486897 1.807093 1.805607 0.000000 0.5666278 0.1008120 0.0880903 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 204 204 204 204 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 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= 8911 NPrTT= 44648 LenC2= 7904 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 2.85D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 203 203 204 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1169.01542609275 -1168.80925425636 0.206171836388 -1169.20019188964 -0.390937633279 -1169.23684485097 -0.036652961325 -1169.31414782946 -0.077302978496 -1169.31736503691 -0.003217207451 -1169.31809252946 -0.000727492552 -1169.31826426375 -0.000171734290 -1169.31827706714 -0.000012803389 -1169.31827906002 -0.000001992873 -1169.31827916622 -0.000000106199 -1169.31827918098 -0.000000014760 -1169.31827918176 -0.000000000788 -1169.31827918189 -0.000000000127 -1169.31827918190 -0.000000000005 -1169.31827918190 -0.000000000004 -1169.31827918 16 1.157848246808e+03 -5.466640797419e+03 1.777210246317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.07880262e+00 -5.60183140e-01 7.15163635e-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 25 26 27 28 29 53 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013383101 -0.009213759 0.014935507 0.037831722 -0.014811551 0.038826980 -0.005858858 0.000461368 -0.011092507 0.004979209 0.013872885 0.001103445 0.019088188 0.071014962 0.015433048 -0.006369019 0.001100000 0.001043295 0.053425800 0.012743696 -0.083086948 -0.007474968 -0.014945545 -0.002583283 -0.006902857 0.013200297 -0.006660818 0.003765808 0.017802055 0.001699024 -0.002692796 -0.010730201 -0.000643842 -0.033769401 -0.002856493 -0.010876118 0.002200922 -0.002370890 0.002256858 -0.002631333 -0.071100648 -0.015365688 -0.006204281 0.012446985 -0.024519331 -0.005321150 -0.010282829 -0.008600860 0.013460564 0.001071231 0.002998588 -0.040288509 -0.007727591 0.059011644 0.000868841 -0.003743612 0.000019263 0.000858762 -0.000340941 -0.000512752 0.004339301 0.005939509 -0.000769713 0.002037634 -0.003127004 0.003168605 0.004514757 -0.004729610 0.005536396 -0.002799357 -0.006428121 0.006680780 -0.004430551 0.001878832 0.008276055 0.004337359 -0.004554916 0.005868786 -0.006073801 0.003880768 0.003607085 -0.003793627 0.004284390 -0.005271995 -0.003715255 0.007266732 -0.000481503 0.083086948 0.019826434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.34974766275 -1169.34975655342 -0.000008890665 -1169.34975648920 0.000000064219 -1169.34975662337 -0.000000134174 -1169.34975665300 -0.000000029627 -1169.34975665836 -0.000000005361 -1169.34975665852 -0.000000000164 -1169.34975665857 -0.000000000043 -1169.34975665860 -0.000000000034 -1169.34975666 9 1.156755366825e+03 -5.422477851455e+03 1.755759714015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 939524096 MDV= 689239233 LenX= 689239233 LenY= 689194271 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= 22366 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 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 -88.142011 -18.822295 -18.808521 -18.768541 -14.066388 -14.016862 -10.038175 -9.989499 -9.989422 -9.981136 -9.973968 -9.971089 -9.961842 -9.957919 -9.957611 -9.939604 -9.925872 -7.742270 -5.766339 -5.760392 -5.750535 -0.998491 -0.986890 -0.980273 -0.889252 -0.834918 -0.807624 -0.756708 -0.723790 -0.712932 -0.691313 -0.674391 -0.640103 -0.625740 -0.601178 -0.566857 -0.547997 -0.519746 -0.501430 -0.474665 -0.462534 -0.451039 -0.446106 -0.438617 -0.436462 -0.422817 -0.418181 -0.408142 -0.389350 -0.382767 -0.381773 -0.377387 -0.358735 -0.352344 -0.346432 -0.328503 -0.326207 -0.318850 -0.305844 -0.301857 -0.293322 -0.287081 -0.268644 -0.257904 -0.246574 -0.238441 -0.232308 -0.226838 -0.195578 -0.094287 -0.082296 -0.052093 -0.044795 -0.032907 -0.007043 0.003004 0.008528 0.022625 0.027012 0.031906 0.040262 0.048893 0.076305 0.087275 0.090090 0.095765 0.099681 0.116182 0.125641 0.132378 0.149030 0.151326 0.154217 0.159127 0.163707 0.169340 0.176717 0.183930 0.203730 0.207665 0.213286 0.225367 0.236888 0.240648 0.249535 0.257952 0.260967 0.267065 0.275521 0.282287 0.285749 0.289694 0.296449 0.303234 0.312622 0.322974 0.332984 0.344215 0.357330 0.357568 0.362688 0.368137 0.374229 0.390604 0.399616 0.405807 0.412261 0.418795 0.436184 0.449864 0.460567 0.465845 0.492491 0.494065 0.509661 0.521414 0.529100 0.542321 0.560283 0.566483 0.585174 0.597086 0.607817 0.627355 0.632991 0.649017 0.696253 0.705141 0.714659 0.725518 0.740559 0.747264 0.764750 0.768143 0.795763 0.800704 0.803101 0.809892 0.819040 0.850349 0.857489 0.889035 0.897362 0.920093 0.937296 0.957457 0.970521 1.006284 1.031802 1.043882 1.047565 1.052908 1.062008 1.077706 1.097697 1.116604 1.138874 1.158799 1.166970 1.203307 1.216451 1.277382 1.311846 1.342202 1.400535 1.482862 1.660140 1.751620 1.809604 5.102356 5.129110 5.180081 7.426660 12.739983 22.253801 22.379779 22.443849 22.492103 22.506974 22.531948 22.557354 22.593185 22.664722 22.697224 22.774789 31.477329 31.478218 41.515356 41.527358 41.558169 191.679501 121.096209 29.116625 29.116110 29.117428 22.044053 22.048039 15.958144 15.955194 15.955316 15.955118 15.958313 15.956971 15.954533 15.958158 15.950796 15.953692 15.952745 18.393830 17.452744 17.462137 17.475360 2.499171 2.537138 2.468634 2.159022 2.211110 1.699554 1.946447 1.468740 1.758244 1.708629 1.642234 1.507902 1.205675 1.559348 1.592132 1.579118 1.561221 1.722288 1.743486 1.601094 1.518158 1.121938 1.722102 1.236303 1.221531 1.333498 1.369312 1.148868 1.469304 1.807479 1.831810 1.445707 1.430530 1.189680 1.492921 1.528089 2.047677 1.957524 2.007578 1.827033 1.851026 1.841243 0.835115 0.618208 1.762492 2.038076 1.782743 1.939035 1.326545 1.751322 1.958031 1.773594 2.167060 2.361125 1.905043 1.568951 1.184707 1.612778 0.256219 0.533748 2.128969 1.266073 1.153690 1.857990 1.971217 1.563270 1.528313 1.476029 1.153727 1.207528 1.893667 1.636364 1.238144 1.154978 1.584298 2.156918 1.727980 1.907292 1.179909 1.145538 1.689818 1.370026 1.444454 1.242127 1.702080 1.274069 1.631963 1.590412 1.749016 1.511151 1.497776 1.596812 1.588903 1.765963 1.648598 1.782828 2.171881 1.626765 1.594468 2.070253 1.907117 1.875534 2.308418 1.659983 2.556255 1.835685 2.190100 1.808901 1.952566 1.665043 2.284013 1.774325 2.703131 1.805081 2.177132 2.261748 2.475777 2.153439 2.961954 2.181042 2.387254 2.421563 2.410852 2.578027 2.229022 2.157580 2.704957 2.553431 2.798497 2.571233 1.437749 2.745540 2.495969 2.837579 2.684222 2.080480 2.594606 2.603845 2.547893 2.877538 3.228211 2.637340 2.897993 2.824570 2.723445 2.706620 2.664156 2.507906 2.587137 2.654231 2.611015 2.832124 2.834132 2.732485 2.913383 3.020124 2.781370 2.916362 3.048841 3.116101 3.323714 3.700824 3.122917 3.188066 3.702353 4.994602 5.383331 5.454987 13.869137 13.841359 13.885269 29.771101 2.808525 57.404559 57.404571 57.407240 57.389628 57.390338 57.407470 57.383316 57.408809 57.394763 57.399225 57.385150 80.063237 80.070117 105.846045 105.842165 105.839688 495.285355 1.156755366825D+03 PT6899.500S Mon Nov 6 12:06:12 2017 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 I S O O O N N C C C C C C C C C C C H H H H H H H H H H H 0.115504 0.418676 -0.310725 -0.241088 -0.202001 -0.442186 0.053260 0.325158 0.168997 -0.459236 0.523922 -0.539324 -0.308380 0.314800 -0.967460 -0.524304 -0.534912 -0.403684 0.328222 0.276245 0.348204 0.307797 0.332165 0.239061 0.230311 0.232195 0.233131 0.235230 0.250424 0.00000 -14.01686 -10.03817 -9.98950 -9.98942 -9.98114 -9.97397 -9.97109 -9.96184 -9.95792 -9.95761 -9.93960 -9.92587 -7.74227 -5.76634 -5.76039 -5.75054 -0.99849 -0.98689 -0.98027 -0.88925 -0.83492 -0.80762 -0.75671 -0.72379 -0.71293 -0.69131 -0.67439 -0.64010 -0.62574 -0.60118 -0.56686 -0.54800 -0.51975 -0.50143 -0.47467 -0.46253 -0.45104 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AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000203490 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11IN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.0987699999999 0 1 AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9025.inp" -scrdir="/scratch/" chk=000203490-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 000203490 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 29 127 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 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| 0.000237 0.000062 0.197155 0.031856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.6129991034 211 483 211 69 69 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 0 367.0987699999999 AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.254903 0.000000 4.458443 5.307079 0.000000 8.339078 3.009081 5.627081 0.000000 4.420426 7.059061 4.940437 4.937281 0.000000 3.375317 6.080801 2.629539 4.974859 2.351199 0.000000 10.645230 2.950036 7.059725 3.758143 7.970605 7.429253 0.000000 4.726687 4.666835 2.382686 3.749655 2.972407 1.417985 6.118336 0.000000 5.198167 4.125637 1.406261 4.223950 4.374619 2.412358 5.877995 1.427708 0.000000 5.860543 4.164227 3.694234 2.479645 2.896008 2.498703 5.367339 1.412359 2.460822 0.000000 7.143057 2.849708 4.236021 1.391890 4.260828 3.775509 4.159466 2.448952 2.834570 1.416995 0.000000 7.447378 1.851049 3.762400 2.390127 5.318271 4.233302 3.806645 2.817945 2.435331 2.447985 1.417514 0.000000 6.602681 2.807982 2.501387 3.697867 5.370935 3.712885 4.803787 2.454651 1.406644 2.839362 2.460667 1.410762 0.000000 3.258131 7.061115 3.986182 5.422256 1.272501 1.375257 8.189093 2.504805 3.732359 3.044627 4.457016 5.229140 4.945886 0.000000 2.224676 8.513775 4.766499 6.951676 2.376673 2.508238 9.633175 3.869295 4.894410 4.568782 5.975667 6.668235 6.220491 1.531464 0.000000 5.479319 5.491975 1.465034 6.507633 6.403241 4.092926 7.341876 3.731725 2.459817 4.917549 5.159689 4.322759 2.913274 5.442417 6.127941 0.000000 8.462958 4.469040 6.481663 1.469409 4.502049 5.232240 4.772699 4.287231 5.133617 2.875293 2.452513 3.735373 4.912182 5.300892 6.767776 7.549701 0.000000 9.963161 1.752624 6.210836 3.130554 7.436760 6.723482 1.198658 5.347870 5.002424 4.660451 3.355026 2.783593 3.822693 7.576405 9.041931 6.470198 4.393795 0.000000 5.887695 5.045527 4.537964 2.778672 2.163519 2.730477 5.963920 2.155439 3.438045 1.090871 2.197050 3.449900 3.929808 2.743092 4.244416 5.857534 2.577127 5.382890 0.000000 7.193731 2.899431 2.799077 4.554236 6.411671 4.594336 4.987139 3.454404 2.183384 3.931809 3.441822 2.164576 1.092764 5.894168 7.075122 2.621817 5.865122 3.993149 5.022355 0.000000 2.745937 6.515927 2.122489 5.802752 3.244492 1.029407 7.977618 2.067123 2.490482 3.372318 4.515880 4.708735 3.895020 2.071127 2.644212 3.504071 6.189540 7.240785 3.737065 4.592733 0.000000 2.724181 9.033036 5.395829 7.356362 2.720588 3.171808 9.843038 4.458194 5.503495 5.055073 6.450173 7.195109 6.797757 2.159772 1.101063 6.733703 7.075839 9.371546 4.645887 7.657553 3.332129 0.000000 2.727716 9.086254 5.546630 7.363311 2.624561 3.254766 10.322998 4.534464 5.619316 5.084379 6.486443 7.269653 6.907650 2.152764 1.099720 6.904932 7.048941 9.695199 4.629759 7.789238 3.460755 1.796086 0.000000 5.117267 6.590987 2.049837 7.503354 6.823430 4.472276 8.386253 4.431753 3.335133 5.731070 6.132467 5.385538 3.983054 5.734435 6.155073 1.099278 8.468571 7.546672 6.587152 3.716308 3.678077 6.742983 6.927396 0.000000 6.148139 5.196300 2.128367 6.502196 6.860087 4.627812 7.392762 4.103673 2.778860 5.153719 5.216137 4.249210 2.898726 5.975730 6.743923 1.106636 7.630821 6.410694 6.138091 2.418846 4.137519 7.458300 7.409132 1.804995 0.000000 6.191122 5.240679 2.128209 6.498476 6.848207 4.616243 6.770961 4.095393 2.777736 5.143872 5.212642 4.250931 2.900507 5.963233 6.722850 1.106601 7.614092 6.001170 6.125096 2.416256 4.127669 7.199981 7.587085 1.805105 1.812619 0.000000 8.087571 5.010276 6.475471 2.133598 4.054943 4.999023 5.759700 4.214561 5.195080 2.865016 2.782886 4.113166 5.153982 4.925242 6.340542 7.625404 1.106295 5.246859 2.366086 6.152189 5.978255 6.749256 6.468122 8.487007 7.655382 7.846694 0.000000 8.126586 5.018228 6.450564 2.132700 4.081341 4.993730 4.907866 4.202152 5.171292 2.858231 2.769002 4.085320 5.121635 4.935144 6.343059 7.590580 1.105905 4.704057 2.378505 6.110508 5.968210 6.492912 6.702158 8.453966 7.829020 7.596028 1.810844 0.000000 9.558193 4.773671 7.482640 2.046646 5.529025 6.329644 4.731162 5.351324 6.107771 3.944611 3.319977 4.436119 5.728121 6.381322 7.831029 8.477940 1.099005 4.502491 3.671098 6.600139 7.281155 8.109172 8.075974 9.434509 8.504115 8.486897 1.807093 1.805608 0.000000 C11H11IN2O3S 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 0 367.0987699999999 AuxInfo=1/0/N:16,17,10,13,15,18,8,9,11,12,14,1,7,6,5,3,4,2/CRV:3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29ISOOO1NN1C3C3C3C3C3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;s6;s3s8;s8;s4s10;s2s11;s9s12;s5s6;s1s14;s3;s4;s2s7;s10;s13;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5666277 0.1008120 0.0880903 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= 8911 NPrTT= 44648 LenC2= 7904 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 2.85D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1169.04755772896 -1168.52059847412 0.526959254839 -1169.04342375460 -0.522825280482 -1169.28205116475 -0.238627410148 -1169.30842666532 -0.026375500572 -1169.34671957516 -0.038292909836 -1169.34899966854 -0.002280093378 -1169.34955961099 -0.000559942456 -1169.34971840960 -0.000158798609 -1169.34976639776 -0.000047988153 -1169.34977279772 -0.000006399965 -1169.34977348733 -0.000000689606 -1169.34977355304 -0.000000065715 -1169.34977357527 -0.000000022230 -1169.34977357717 -0.000000001893 -1169.34977357721 -0.000000000046 -1169.34977357726 -0.000000000048 -1169.34977358 17 1.156755232979e+03 -5.422477166358e+03 1.755759160699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 939524096 MDV= 689238889 LenX= 689238889 LenY= 689193927 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523591 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903047. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 5.53D+02 1.20D+01. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 1.91D+02 3.53D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 6.56D-01 1.25D-01. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 7.24D-04 3.74D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 1.91D-07 4.03D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 2.72D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 4.30D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.594 -16.560 201.255 -10.650 6.540 100.587 464.204 -52.344 420.883 -22.352 27.658 187.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1980.800S Mon Nov 6 12:14:45 2017 -88.14200 -18.82229 -18.80852 -18.76854 -14.06640 -14.01687 -10.03818 -9.98951 -9.98943 -9.98115 -9.97397 -9.97110 -9.96185 -9.95792 -9.95761 -9.93962 -9.92589 -7.74226 -5.76633 -5.76038 -5.75053 -0.99849 -0.98689 -0.98028 -0.88926 -0.83492 -0.80763 -0.75671 -0.72380 -0.71294 -0.69132 -0.67439 -0.64011 -0.62575 -0.60118 -0.56686 -0.54801 -0.51975 -0.50143 -0.47467 -0.46254 -0.45105 -0.44611 -0.43862 -0.43646 -0.42282 -0.41818 -0.40815 -0.38936 -0.38277 -0.38178 -0.37739 -0.35874 -0.35235 -0.34644 -0.32851 -0.32621 -0.31885 -0.30585 -0.30186 -0.29333 -0.28708 -0.26865 -0.25791 -0.24658 -0.23845 -0.23231 -0.22684 -0.19559 -0.09432 -0.08231 -0.05210 -0.04481 -0.03291 -0.00705 0.00301 0.00851 0.02259 0.02700 0.03173 0.04020 0.04889 0.07631 0.08728 0.09007 0.09575 0.09966 0.11616 0.12563 0.13236 0.14903 0.15132 0.15419 0.15909 0.16370 0.16933 0.17670 0.18393 0.20372 0.20764 0.21331 0.22534 0.23688 0.24065 0.24946 0.25795 0.26087 0.26701 0.27550 0.28226 0.28572 0.28967 0.29644 0.30322 0.31258 0.32294 0.33299 0.34422 0.35728 0.35751 0.36266 0.36805 0.37422 0.39058 0.39955 0.40578 0.41223 0.41881 0.43617 0.44985 0.46058 0.46585 0.49254 0.49406 0.50961 0.52140 0.52909 0.54230 0.56025 0.56650 0.58521 0.59711 0.60782 0.62740 0.63297 0.64906 0.69630 0.70516 0.71468 0.72553 0.74054 0.74729 0.76476 0.76812 0.79576 0.80067 0.80312 0.80989 0.81904 0.85036 0.85748 0.88904 0.89737 0.92008 0.93729 0.95743 0.97048 1.00625 1.03179 1.04386 1.04756 1.05288 1.06193 1.07767 1.09767 1.11653 1.13878 1.15879 1.16698 1.20327 1.21644 1.27737 1.31183 1.34218 1.40050 1.48286 1.66014 1.75166 1.80961 5.10238 5.12908 5.18007 7.42666 12.74004 22.25379 22.37977 22.44385 22.49210 22.50697 22.53193 22.55734 22.59317 22.66471 22.69721 22.77477 31.47732 31.47820 41.51535 41.52736 41.55817 191.67951 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 I S O O O N N C C C C C C C C C C C H H H H H H H H H H H 0.040545 0.340851 -0.306332 -0.252782 -0.253615 -0.418684 0.009595 0.327157 0.163597 -0.456516 0.515294 -0.469664 -0.295176 0.273610 -0.843931 -0.525708 -0.531470 -0.332078 0.329418 0.271652 0.351679 0.317430 0.318042 0.249964 0.229288 0.231423 0.230107 0.234120 0.252183 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 I S O O O N N C C C C C C C C C C C 0.040545 0.340851 -0.306332 -0.252782 -0.253615 -0.067005 0.009595 0.327157 0.163597 -0.127098 0.515294 -0.469664 -0.023523 0.273610 -0.208459 0.184967 0.184940 -0.332078 0.00000 1.64054063e+00 -9.01997633e-01 -7.68764467e-01 2.85594305e+02 -1.65603935e+01 2.01255207e+02 -1.06497513e+01 6.53958560e+00 1.00586540e+02 -4.0084 -0.3940 -0.0016 -0.0012 0.0009 6.5681 8.9101 27.4800 39.3040 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 7.0807 27.4550 39.2948 55.6135 63.9535 66.5935 80.3843 101.2528 114.8178 145.1866 162.0152 178.9278 189.0939 214.2691 241.7863 250.7475 283.3430 294.9204 304.7959 347.8419 370.7052 389.3706 431.9504 447.2395 455.1645 468.7915 531.6386 553.4689 590.9222 615.0862 631.3649 667.9257 684.9341 701.0894 737.6767 791.2757 811.1385 838.7293 853.5231 904.1295 937.6299 947.6917 998.5805 1027.1657 1112.4731 1117.7895 1143.7208 1146.1669 1159.1080 1167.8263 1188.2928 1207.5731 1236.2897 1257.1165 1296.2652 1380.8875 1401.4424 1411.6068 1438.4015 1449.6167 1466.8249 1468.3930 1469.0188 1472.1056 1489.1604 1516.8958 1584.1945 1593.9465 1618.5223 2106.5441 2969.4144 2974.2222 3060.9882 3065.5905 3068.0456 3134.4146 3138.6259 3146.5724 3173.5541 3189.8523 3424.8451 6.4444 9.3411 6.1185 10.5585 3.6699 4.4278 5.2222 6.7238 4.7535 4.2925 5.0031 3.9925 3.2136 1.2113 6.1735 1.4501 9.5812 3.3832 5.3690 8.8737 12.6485 8.2747 5.1492 5.3077 6.3149 4.4219 7.1648 3.0438 5.2195 12.6999 5.5603 5.6157 8.6282 6.4419 2.5598 1.2665 6.3525 1.6925 1.5045 1.5033 6.8061 6.9684 8.6456 3.9097 1.2573 1.2548 1.9006 1.2646 1.3718 2.0777 2.1788 1.2764 1.8569 1.5783 4.3718 7.3661 2.2223 1.2662 1.2504 1.5302 1.2061 1.0495 1.0547 1.0996 1.8044 2.7270 7.0845 5.6900 7.1696 12.7523 1.0325 1.0323 1.1047 1.0569 1.1047 1.1003 1.1007 1.1071 1.0913 1.0918 1.0769 0.0002 0.0041 0.0056 0.0192 0.0088 0.0116 0.0199 0.0406 0.0369 0.0533 0.0774 0.0753 0.0677 0.0328 0.2126 0.0537 0.4532 0.1734 0.2939 0.6326 1.0241 0.7391 0.5661 0.6255 0.7708 0.5726 1.1931 0.5494 1.0738 2.8309 1.3059 1.4761 2.3849 1.8656 0.8207 0.4672 2.4625 0.7015 0.6457 0.7240 3.5254 3.6874 5.0794 2.4304 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