Gaussian 09 GINC-KIMIK2026 CBGUSER 000228732 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 191.54749999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32129.inp" -scrdir="/scratch/" chk=000228732.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 000228732 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 7 5 8 6 10 8 6 7 14 15 16 17 18 9 11 19 20 12 21 22 23 24 25 13 26 27 28 1.7845 1.4624 1.3833 1.4462 1.4525 1.207 1.534 1.5228 1.12 1.107 1.1035 1.1074 1.1119 1.5031 1.522 1.1127 1.1137 1.4986 1.1057 1.1059 1.0976 1.0968 1.1004 1.3299 1.0949 1.0812 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 2 6 6 7 3 3 3 5 5 15 1 1 1 5 5 17 2 2 4 8 8 8 11 11 19 3 3 3 12 12 21 9 9 9 23 23 24 10 10 13 12 12 27 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 10 6 7 14 7 14 14 5 15 16 15 16 16 5 17 18 17 18 18 4 9 9 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 13 26 26 27 28 28 118.5263 113.4672 102.7364 109.0695 108.3287 114.4289 110.9509 110.8605 102.6493 110.3952 109.3882 111.0062 113.5084 109.691 109.3947 108.5448 107.909 111.5471 111.0159 108.3264 121.2912 108.0695 130.6318 110.7511 110.4706 108.1705 111.001 110.7982 105.4907 103.8941 109.0063 108.9509 112.4285 112.3568 109.9523 111.8227 111.0867 111.4638 107.5329 107.129 107.5802 123.135 113.9037 122.9613 122.9164 124.2331 112.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 8 8 8 5 5 10 10 10 6 6 6 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 8 8 8 19 19 19 20 20 20 3 3 21 21 22 22 10 10 26 26 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 8 8 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 6 7 14 4 9 5 15 16 12 21 22 3 15 16 3 15 16 3 15 16 1 17 18 1 17 18 1 17 18 11 19 20 11 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 13 26 27 28 27 28 -166.7861 71.4278 -49.3308 0.6285 -178.4712 -173.6709 -55.2855 65.5076 -179.693 -59.6337 60.3578 133.7235 15.7693 -108.3303 -108.2058 133.8399 9.7404 18.1437 -99.8105 136.0899 52.4181 172.519 -66.5609 -61.9894 58.1115 179.0316 171.6141 -68.2849 52.6352 -138.1875 -14.785 100.2119 42.8263 166.2288 -78.7743 66.2823 -173.5717 -53.608 -56.8139 63.332 -176.7043 -173.6755 -53.5295 66.4342 179.3749 -0.6726 61.6619 -118.3856 -63.0135 116.939 179.943 -0.0453 -0.0052 -179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5634 LenP2D= 18155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.73D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00203 0.00258 0.00362 0.00421 0.00488 0.00810 0.00975 0.01795 0.02127 0.03062 0.03272 0.03801 0.04439 0.04535 0.04855 0.05196 0.05243 0.05605 0.05636 0.05645 0.05700 0.05994 0.06525 0.07429 0.07790 0.09537 0.11044 0.11305 0.13191 0.13309 0.13949 0.14508 0.14923 0.15795 0.16004 0.16018 0.16030 0.16074 0.16086 0.17589 0.19574 0.20868 0.21913 0.22145 0.22486 0.23182 0.23542 0.24892 0.25329 0.26145 0.27985 0.30045 0.31295 0.31603 0.31981 0.32185 0.32329 0.32371 0.32620 0.32897 0.33033 0.33090 0.33199 0.33430 0.33580 0.33676 0.33958 0.34066 0.34305 0.35880 0.36106 0.37715 0.38061 0.40448 0.49455 0.60039 0.94323 RFO step: Lambda=-3.96283366D-09. 1 2 0.00072252 0.00000032 0.00000022 0.00000004 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 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 D51 D52 D53 D54 3.57025 2.81284 2.65664 2.77028 2.78963 2.36412 2.89359 2.88669 2.09534 2.09773 2.09673 2.07811 2.07489 2.86918 2.90764 2.09051 2.09306 2.84578 2.09885 2.10655 2.08534 2.08638 2.08463 2.56119 2.07610 2.07001 2.07336 2.03660 1.95825 1.83381 1.96058 1.89756 1.99417 1.91790 1.85884 1.84162 1.93883 1.94013 1.91504 1.92189 1.90566 1.95576 1.84566 1.84698 1.90790 1.95374 1.95078 2.14295 1.92191 2.21830 1.96900 1.88710 1.87245 1.94787 1.93946 1.84175 1.88393 1.92294 1.89876 1.94345 1.92586 1.88863 1.94025 1.92416 1.93711 1.89245 1.87429 1.89392 2.16933 2.00995 2.10371 2.12055 2.12505 2.03759 -2.77498 1.33019 -0.72254 0.02335 -3.11059 3.01599 -1.19296 0.93286 3.05061 -1.10707 0.96064 3.03152 0.94151 -1.15648 -1.09495 3.09823 1.00023 0.99295 -1.09706 3.08813 1.01287 3.05303 -1.05905 -1.07394 0.96622 3.13733 3.08847 -1.15456 1.01655 -3.04814 -0.88539 1.09341 0.10152 2.26427 -2.04012 1.07185 -3.11212 -1.01311 -1.05702 1.04219 3.14119 -3.10762 -1.00841 1.09060 2.27120 -0.89162 0.15842 -3.00440 -1.93921 1.18115 3.10415 -0.03751 -0.01513 3.12639 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 -0.00001 0.00001 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 -0.00008 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00005 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00006 0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00015 -0.00015 -0.00015 -0.00001 -0.00002 0.00040 0.00042 0.00039 0.00007 0.00003 0.00001 0.00021 0.00019 0.00022 0.00023 0.00020 0.00024 0.00023 0.00021 0.00024 -0.00008 -0.00007 -0.00010 -0.00004 -0.00003 -0.00006 -0.00007 -0.00007 -0.00009 0.00070 0.00068 0.00076 0.00069 0.00067 0.00075 0.00010 0.00008 0.00007 0.00011 0.00009 0.00008 0.00007 0.00005 0.00004 -0.00016 -0.00016 -0.00014 -0.00014 -0.00016 -0.00015 0.00001 0.00005 0.00000 0.00004 0.00004 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00004 -0.00004 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00012 0.00013 0.00013 0.00004 0.00006 0.00028 0.00027 0.00028 0.00019 0.00022 0.00019 -0.00004 -0.00004 -0.00006 -0.00009 -0.00009 -0.00011 -0.00005 -0.00005 -0.00007 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00003 0.00004 0.00003 0.00010 0.00010 0.00012 0.00013 0.00013 0.00015 -0.00029 -0.00028 -0.00027 -0.00031 -0.00031 -0.00030 -0.00028 -0.00027 -0.00026 0.00021 0.00014 0.00022 0.00016 0.00017 0.00011 -0.00011 -0.00008 -0.00004 -0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00005 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00007 0.00006 0.00002 -0.00004 -0.00007 0.00000 0.00007 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 -0.00005 0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00067 0.00069 0.00067 0.00026 0.00025 0.00020 0.00017 0.00014 0.00016 0.00014 0.00011 0.00013 0.00018 0.00016 0.00017 -0.00003 -0.00001 -0.00005 0.00002 0.00004 0.00000 -0.00004 -0.00003 -0.00006 0.00080 0.00078 0.00088 0.00082 0.00080 0.00089 -0.00018 -0.00019 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00022 -0.00023 0.00005 -0.00001 0.00008 0.00002 0.00001 -0.00005 -0.00010 -0.00004 -0.00004 0.00003 3.57021 2.81286 2.65661 2.77028 2.78970 2.36413 2.89359 2.88669 2.09534 2.09774 2.09673 2.07811 2.07489 2.86918 2.90770 2.09049 2.09305 2.84576 2.09885 2.10654 2.08533 2.08638 2.08462 2.56121 2.07609 2.07000 2.07336 2.03660 1.95818 1.83377 1.96057 1.89756 1.99420 1.91794 1.85884 1.84165 1.93883 1.94010 1.91504 1.92189 1.90565 1.95578 1.84567 1.84699 1.90787 1.95372 1.95077 2.14293 1.92194 2.21829 1.96900 1.88713 1.87246 1.94784 1.93939 1.84181 1.88396 1.92290 1.89869 1.94345 1.92593 1.88864 1.94023 1.92415 1.93711 1.89246 1.87432 1.89392 2.16928 2.01001 2.10371 2.12054 2.12500 2.03764 -2.77501 1.33017 -0.72255 0.02339 -3.11054 3.01666 -1.19226 0.93352 3.05087 -1.10682 0.96084 3.03169 0.94165 -1.15633 -1.09481 3.09834 1.00036 0.99313 -1.09690 3.08830 1.01284 3.05302 -1.05910 -1.07392 0.96626 3.13733 3.08843 -1.15458 1.01649 -3.04734 -0.88460 1.09428 0.10233 2.26507 -2.03923 1.07167 -3.11232 -1.01331 -1.05722 1.04198 3.14098 -3.10783 -1.00863 1.09037 2.27125 -0.89164 0.15850 -3.00438 -1.93920 1.18111 3.10405 -0.03755 -0.01517 3.12641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002503 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.769726e-09 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 7 5 8 6 10 8 6 7 14 15 16 17 18 9 11 19 20 12 21 22 23 24 25 13 26 27 28 1.8893 1.4885 1.4058 1.466 1.4762 1.251 1.5312 1.5276 1.1088 1.1101 1.1095 1.0997 1.098 1.5183 1.5387 1.1062 1.1076 1.5059 1.1107 1.1147 1.1035 1.1041 1.1031 1.3553 1.0986 1.0954 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 2 2 2 6 6 7 3 3 3 5 5 15 1 1 1 5 5 17 2 2 4 8 8 8 11 11 19 3 3 3 12 12 21 9 9 9 23 23 24 10 10 13 12 12 27 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 10 6 7 14 7 14 14 5 15 16 15 16 16 5 17 18 17 18 18 4 9 9 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 13 26 26 27 28 28 116.6884 112.1995 105.0698 112.333 108.7223 114.2577 109.8878 106.5036 105.5171 111.0865 111.1612 109.7235 110.1159 109.1863 112.057 105.7483 105.8239 109.3148 111.941 111.7713 122.7821 110.1171 127.0991 112.8154 108.1231 107.2833 111.6046 111.1229 105.5243 107.9414 110.1764 108.791 111.3516 110.3435 108.2104 111.1681 110.246 110.9884 108.4295 107.3891 108.5136 124.2935 115.1617 120.5336 121.4985 121.7564 116.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 8 8 8 5 5 10 10 10 6 6 6 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 8 8 8 19 19 19 20 20 20 3 3 21 21 22 22 10 10 26 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 5 5 5 8 8 6 6 6 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 7 14 4 9 5 15 16 12 21 22 3 15 16 3 15 16 3 15 16 1 17 18 1 17 18 1 17 18 11 19 20 11 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 13 26 27 28 27 -158.9946 76.2143 -41.3987 1.3381 -178.2235 172.8034 -68.3514 53.4487 174.787 -63.4303 55.0406 173.6935 53.9446 -66.2616 -62.7358 177.5154 57.3091 56.892 -62.8568 176.9369 58.0331 174.9258 -60.679 -61.5325 55.3603 179.7555 176.9561 -66.1511 58.2441 -174.6457 -50.7289 62.6477 5.8164 129.7333 -116.8902 61.4127 -178.3114 -58.0472 -60.563 59.7129 179.9772 -178.0533 -57.7774 62.4868 130.1302 -51.0861 9.077 -172.1393 -111.1087 67.6751 177.8549 -2.1494 -0.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.54749999999996 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937702 0.000000 4.389597 3.395675 0.000000 4.034178 2.259328 4.779983 0.000000 2.703307 1.462397 2.327284 2.720403 0.000000 3.183859 2.341149 1.446178 4.165551 1.534018 0.000000 1.784465 2.431579 3.359849 3.031223 1.522775 2.569863 0.000000 3.656889 1.383259 4.513115 1.206994 2.446244 3.648828 3.049788 0.000000 4.464763 2.337232 5.625257 2.465595 3.722285 4.627826 4.334598 1.503137 0.000000 5.431166 4.562818 1.452505 6.153127 3.681285 2.423676 4.672877 5.765610 6.711297 0.000000 5.902437 3.557143 6.552359 2.992041 4.819243 5.776141 5.533443 2.489423 1.522039 7.624446 0.000000 6.599508 5.631521 2.323996 6.861708 4.622875 3.665987 5.564378 6.676635 7.731309 1.498600 8.475048 0.000000 7.795250 6.877357 3.604959 8.166467 5.923911 4.862404 6.852157 7.946097 8.932919 2.488615 9.643206 1.329896 0.000000 3.706130 2.103153 2.312562 2.564160 1.120038 2.199185 2.188153 2.655170 4.049864 3.738821 4.845678 4.348945 5.671576 0.000000 3.703072 2.311387 2.105373 4.414225 2.189984 1.106968 3.395821 3.645287 4.304329 2.662160 5.418814 4.012515 5.086215 2.822309 0.000000 2.799846 3.039873 2.090136 4.873012 2.218412 1.103493 2.638422 4.358408 5.284637 2.724940 6.569172 4.034045 5.125133 3.046667 1.807279 0.000000 2.380670 3.404280 3.274563 3.935270 2.187186 2.839940 1.107384 4.086343 5.418818 4.498228 6.573319 5.226694 6.469470 2.603778 3.858619 2.691892 0.000000 2.375066 2.757375 4.212109 2.457818 2.183948 3.529857 1.111908 2.838658 4.164660 5.603645 5.209729 6.372078 7.686217 2.497662 4.266092 3.732543 1.799155 0.000000 4.550772 2.356625 5.424273 3.309669 3.814221 4.356185 4.619390 2.160444 1.112740 6.324398 2.183743 7.449938 8.575169 4.279684 3.794583 4.986449 5.672225 4.706136 0.000000 4.295415 2.922071 6.316534 2.920983 4.237701 5.183305 4.500773 2.131629 1.113701 7.428296 2.181905 8.522204 9.744024 4.717564 4.935888 5.659361 5.607350 4.238121 1.772142 0.000000 5.274593 4.992377 2.092445 6.711980 4.063285 2.674959 4.782155 6.284287 7.212800 1.105667 8.272587 2.175467 2.865807 4.342772 3.000739 2.506172 4.484980 5.811946 6.790134 7.808120 0.000000 5.782837 4.540200 2.091932 6.294861 3.991223 2.679883 5.179437 5.743371 6.477710 1.105919 7.327010 2.174780 2.873140 4.103689 2.440369 3.122517 5.210599 6.089897 5.944431 7.253327 1.811097 0.000000 6.364075 3.684348 6.250641 3.280279 4.838374 5.664811 5.796396 2.815382 2.182507 7.232488 1.097592 7.971122 9.078883 4.697346 5.240520 6.576040 6.766251 5.572262 2.526288 3.104661 7.987976 6.864150 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22407 0.97362 1.01222 1.08121 0.91916 1.80176 1.79848 1.78847 0.22757 0.22771 0.22835 0.90908 0.86874 0.74354 0.93667 0.87486 0.64141 1.13238 0.85925 0.95096 0.89044 1.00790 1.22473 1.20297 0.16802 0.44427 0.39302 1.13236 0.85938 0.94323 0.90996 1.02296 1.28354 1.11999 0.21873 0.42356 0.37634 1.13244 0.85923 0.97265 0.83344 1.28513 1.05144 1.08061 0.43382 0.36786 0.20382 1.17446 0.81399 0.75145 0.53447 0.76005 0.88209 0.90536 0.00015 0.02874 0.15336 1.17439 0.81410 0.74812 0.63226 0.80442 0.93416 0.86247 0.05191 0.19255 0.09581 1.17433 0.81410 0.72773 0.79326 0.97345 0.85960 0.81289 0.31941 0.11613 0.10239 1.17460 0.81393 0.81304 0.20945 0.84029 0.75041 0.87562 0.03399 0.11580 0.06721 1.17421 0.81424 0.72522 0.64500 0.89662 0.90069 0.89991 0.13711 0.13869 0.15796 1.17438 0.81418 0.75146 0.61145 0.79056 0.93300 0.88736 0.05340 0.16341 0.10172 1.17420 0.81442 0.72542 0.67676 0.90985 0.89003 0.92497 0.20267 0.16617 0.20097 1.17447 0.81412 0.76670 0.44160 0.90472 0.77354 0.91192 0.03669 0.18203 0.09212 1.17438 0.81431 0.75341 0.56002 0.91341 0.79282 0.93833 0.13611 0.25311 0.23579 0.50118 0.21802 0.51237 0.26025 0.51599 0.26687 0.50637 0.21219 0.50254 0.18453 0.50550 0.24847 0.50386 0.25925 0.51508 0.27768 0.51468 0.27572 0.51284 0.26397 0.51370 0.25982 0.50965 0.24780 0.51071 0.23546 0.51901 0.25430 0.52033 0.25907 0.9453 1.1668 -1.5915 2.1881 -78.2608 -88.2418 -86.0906 -2.7509 1.7979 -4.1528 5.9369 -4.0441 -1.8929 -2.7509 1.7979 -4.1528 25.5914 66.8474 33.8845 11.4516 41.7387 -18.2810 28.2193 21.8492 22.9605 2.9658 -4001.7989 -1394.0053 -373.7635 -148.9412 20.0736 -262.9011 -102.9644 -0.4091 -73.3393 -915.2456 -756.0567 -269.8393 -20.3220 -12.5688 -62.8414 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 0 191.54749999999996 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203737 0.000000 3.893046 3.665379 0.000000 4.457757 2.333663 5.006385 0.000000 2.840862 1.488493 2.386368 2.765896 0.000000 3.301422 2.396961 1.465970 4.194388 1.531223 0.000000 1.889297 2.505416 2.939403 3.194249 1.527572 2.569062 0.000000 4.035498 1.405831 4.795249 1.251036 2.464077 3.683983 3.165495 0.000000 4.897475 2.397888 6.037258 2.482300 3.785978 4.754175 4.475281 1.518302 0.000000 4.797819 4.836087 1.476208 6.415193 3.737323 2.442043 4.253636 6.080717 7.190513 0.000000 6.142091 3.772812 7.306875 2.902706 5.007421 6.122713 5.577451 2.546456 1.538655 8.539836 0.000000 5.806365 6.062269 2.411759 7.325521 4.790112 3.740048 5.093552 7.193862 8.426556 1.505919 9.691452 0.000000 6.412039 7.167809 3.560203 8.477579 5.889247 4.841671 5.960875 8.337823 9.559602 2.530739 10.860604 1.355325 0.000000 3.798301 2.122403 2.601198 2.495179 1.108807 2.174679 2.127265 2.613663 4.062148 4.029571 5.049858 4.850760 6.046242 0.000000 4.269930 2.578174 2.133606 4.394295 2.173517 1.110069 3.515350 3.782721 4.675973 2.787079 6.019538 4.101275 5.296211 2.529278 0.000000 2.835330 2.689764 2.134128 4.774512 2.178150 1.109542 2.812714 4.080889 4.942193 2.670456 6.413541 4.087272 4.974502 3.096181 1.809113 0.000000 2.430338 3.443208 2.565087 4.031193 2.157322 2.780514 1.099687 4.151945 5.523933 3.808470 6.596780 4.376114 5.147317 2.486518 3.804422 3.097983 0.000000 2.430293 2.797645 3.919931 2.667272 2.189170 3.524034 1.097985 2.945724 4.252070 5.294657 5.111312 6.050095 6.922742 2.470423 4.348119 3.824257 1.819497 0.000000 5.362870 2.567941 6.019359 3.207965 4.004428 4.660933 4.972869 2.138680 1.106249 7.027416 2.201067 8.329566 9.493489 4.292204 4.345653 4.836898 5.970522 4.956737 0.000000 4.464715 2.647867 6.268075 3.136722 4.040363 4.939524 4.475235 2.128673 1.107598 7.357962 2.196024 8.650695 9.687467 4.559606 5.009204 4.888911 5.568524 4.276906 1.762510 0.000000 4.450289 5.034001 2.131614 6.820537 4.057717 2.736186 4.362102 6.364870 7.373299 1.110664 8.800709 2.172395 2.680711 4.598574 3.232839 2.494039 3.967997 5.453024 7.226756 7.376190 0.000000 5.475597 4.954223 2.117067 6.636586 4.079337 2.650024 4.911981 6.200258 7.182217 1.114736 8.533015 2.162782 3.201455 4.312836 2.528662 2.932079 4.638496 5.927863 6.853625 7.425065 1.802788 0.000000 6.755926 4.089545 7.377460 2.929728 5.188341 6.283898 5.917762 2.831857 2.193504 8.622422 1.103513 9.697096 10.930185 5.008002 6.061941 6.739787 6.855049 5.463652 2.563779 3.116053 9.013653 8.547240 0.000000 6.853766 4.573932 8.184836 3.990502 5.916224 6.919554 6.498396 3.496728 2.182234 9.346265 1.104065 10.566516 11.724115 6.047087 6.753907 7.105856 7.549216 6.072707 2.544796 2.526045 9.545659 9.280105 1.790819 0.000000 6.042176 4.122747 7.559555 2.819863 5.192383 6.474810 5.476122 2.803008 2.190955 8.874449 1.103139 9.952066 11.075916 5.213673 6.540628 6.760561 6.476846 4.820815 3.117382 2.566636 9.115030 8.996428 1.778279 1.791462 0.000000 6.324673 6.211613 2.664726 7.192354 4.900127 4.037812 5.302614 7.204342 8.501437 2.209438 9.657548 1.098623 2.134672 4.708450 4.278325 4.632197 4.569168 6.150014 8.414667 8.853835 3.122307 2.619903 9.545490 10.579501 9.911949 0.000000 7.321003 8.087471 4.437740 9.229886 6.750220 5.799031 6.764757 9.193136 10.470980 3.528388 11.719812 2.142001 1.095400 6.790669 6.233900 6.013723 5.867261 7.659858 10.431166 10.641373 3.772970 4.127186 11.738532 12.619102 11.901279 2.485866 0.000000 6.235335 7.329694 3.929275 8.829414 6.142074 5.024098 6.115729 8.577048 9.715425 2.798912 11.086281 2.146154 1.097177 6.482008 5.543576 4.910789 5.362873 7.123558 9.644317 9.724023 2.489286 3.486634 11.255688 11.896640 11.301728 3.120242 1.866926 0.000000 1.2379584 0.2634960 0.2361227 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5574 LenP2D= 17906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.43D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1036.54443335915 -1036.55407127015 -0.009637911003 -1036.71554170671 -0.161470436563 -1036.20655154195 0.508990164758 -1036.76482231661 -0.558270774655 -1036.81321576437 -0.048393447765 -1036.81425183606 -0.001036071688 -1036.81429682088 -0.000044984823 -1036.81430381957 -0.000006998690 -1036.81441710750 -0.000113287925 -1036.81441711024 -0.000000002737 -1036.81441728262 -0.000000172389 -1036.81441744453 -0.000000161900 -1036.81441746297 -0.000000018448 -1036.81441746410 -0.000000001125 -1036.81441746411 -0.000000000010 -1036.81441746412 -0.000000000013 -1036.81441746 17 1.033509993379e+03 -4.254701464305e+03 1.277795093541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71918985e-01 4.59036284e-01 -6.26157508e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009509662 -0.025190460 -0.029919943 -0.000104583 0.007538903 -0.016372827 0.002102651 0.002131391 0.007682985 -0.015079633 -0.009397930 0.068594591 0.000933367 0.001869622 -0.002061830 0.004624302 0.002825377 0.011071415 0.005425978 0.007554026 0.038743669 0.009313369 0.007350208 -0.059655592 -0.006464469 -0.000966157 -0.010794874 -0.005783547 -0.003666055 0.005802517 -0.009987098 0.005529211 0.004890090 -0.010968912 -0.005042092 -0.000204088 0.022275962 0.010424547 0.003474882 0.002834313 -0.006770665 -0.007105586 -0.003638281 -0.001217289 -0.000775605 -0.002884577 -0.004235800 -0.003554019 -0.001219851 0.003491613 -0.002557209 0.005836451 0.001693084 -0.005224267 0.000213662 -0.003089014 0.007180289 0.001229001 0.002133366 0.003036108 0.004166395 -0.000465710 -0.004840830 0.001965483 0.002264521 -0.004895165 0.003524888 0.003291203 0.000280402 -0.003478629 0.001361576 -0.003331920 -0.000586273 -0.001746420 0.002077107 0.000944269 0.000684478 0.001516699 0.003598324 0.002743135 0.010427205 0.000717100 -0.001098672 -0.013484202 0.068594591 0.013095086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.83677061757 -1036.83680341809 -0.000032800514 -1036.83680336712 0.000000050966 -1036.83680348998 -0.000000122864 -1036.83680353127 -0.000000041285 -1036.83680353655 -0.000000005284 -1036.83680353685 -0.000000000300 -1036.83680353688 -0.000000000032 -1036.83680353690 -0.000000000017 -1036.83680354 9 1.032756167413e+03 -4.222126878967e+03 1.262012415603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -100.684682 -18.812011 -18.773686 -18.768853 -10.035128 -9.979054 -9.955249 -9.954909 -9.954479 -9.920031 -9.914992 -9.904550 -9.892236 -9.163343 -6.989090 -6.975587 -6.975201 -1.014834 -0.944825 -0.936704 -0.774727 -0.731165 -0.719569 -0.695625 -0.634969 -0.614287 -0.592150 -0.542101 -0.513843 -0.499942 -0.460798 -0.451409 -0.441430 -0.432036 -0.423642 -0.420947 -0.402151 -0.400146 -0.372290 -0.370010 -0.361705 -0.350652 -0.339692 -0.336511 -0.329086 -0.316668 -0.308883 -0.304155 -0.282545 -0.268905 -0.251588 -0.248838 -0.242023 -0.234662 -0.215336 -0.052976 -0.041009 -0.026337 0.032354 0.078467 0.086624 0.095521 0.101750 0.110679 0.112765 0.118545 0.121080 0.137061 0.143605 0.149119 0.158692 0.163471 0.165734 0.169717 0.177544 0.183092 0.187856 0.190270 0.192360 0.204573 0.206081 0.229235 0.244728 0.256174 0.264308 0.271221 0.274280 0.282792 0.288172 0.291698 0.307650 0.316655 0.318406 0.330826 0.351498 0.352534 0.366930 0.372464 0.382812 0.389535 0.397474 0.408296 0.429222 0.438502 0.469842 0.485158 0.494827 0.502374 0.547705 0.559351 0.567350 0.611884 0.622525 0.655038 0.674301 0.688376 0.720369 0.756615 0.804950 0.827281 0.835546 0.843967 0.864044 0.870572 0.874175 0.884088 0.893256 0.916344 0.950407 0.958644 0.999788 1.019050 1.032166 1.048164 1.069143 1.088241 1.090870 1.115963 1.126740 1.142551 1.168115 1.180652 1.207744 1.229477 1.260975 1.274767 1.346582 1.352578 1.659397 1.724046 1.748240 5.911349 5.917511 5.935915 8.667869 22.374228 22.379621 22.459233 22.542506 22.564325 22.594165 22.606164 22.641062 22.674461 41.509387 41.518091 41.533781 217.540339 137.017157 29.115517 29.118130 29.116987 15.957604 15.958649 15.959046 15.956916 15.957924 15.956389 15.956563 15.957093 15.957664 21.398325 20.479761 20.497261 20.497860 2.474100 2.522873 2.747606 2.177085 1.882292 1.530525 1.861055 1.763387 1.703953 1.592111 1.717752 1.373516 1.551626 1.245046 1.394934 1.306025 1.514776 1.176915 1.251719 1.171019 1.944102 1.337795 1.413136 1.620931 1.577260 1.445398 1.424259 1.311976 1.470433 1.275508 1.917354 2.056058 2.368631 2.290574 2.339906 1.243143 2.400701 2.123758 2.236731 1.457271 2.435950 2.151941 1.560941 1.319197 1.482744 1.706263 1.227108 1.206238 1.145049 1.292650 1.359646 1.882258 1.221556 1.391656 1.304313 1.039167 1.326357 1.384908 1.373241 1.320711 1.146274 1.518217 1.675950 1.649696 1.302729 1.642484 1.255230 1.326140 1.656408 1.475807 1.516786 1.430032 1.474828 1.421069 1.624403 1.469156 1.410274 1.624605 1.712090 1.557635 2.050654 2.384480 2.010845 2.239921 1.774226 1.733264 1.925615 1.931797 2.451916 2.481469 2.499010 2.245099 2.196041 2.627942 2.791052 2.646422 2.411907 2.628535 2.707117 3.102525 3.040469 2.901486 2.772407 2.848683 2.811046 2.804202 3.020061 2.786459 2.911131 3.084075 2.856311 2.928685 3.076677 2.869865 3.032130 2.633537 2.704168 2.529916 2.646564 2.662302 2.922468 2.617709 2.786273 2.822461 2.724379 2.786707 2.855646 2.832907 3.090783 2.864118 2.845140 5.099266 5.315890 5.109501 16.521450 16.549363 16.539897 34.758795 57.405634 57.399279 57.411272 57.389334 57.403928 57.398377 57.378691 57.378427 57.394943 105.849537 105.847414 105.841520 561.714420 1.032756167413D+03 PT3325.400S Sat Jan 6 11:30:47 2018 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 Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H -0.000743 -0.273946 -0.290046 -0.220445 -0.004118 -0.310200 -0.693298 0.305637 -0.489668 -0.280924 -0.685463 -0.097909 -0.571689 0.280809 0.227378 0.217133 0.281446 0.312933 0.246030 0.236897 0.207243 0.209608 0.223190 0.226474 0.242551 0.253828 0.226689 0.220606 0.00000 -9.97905 -9.95525 -9.95491 -9.95448 -9.92003 -9.91499 -9.90455 -9.89224 -9.16334 -6.98909 -6.97559 -6.97520 -1.01483 -0.94482 -0.93670 -0.77473 -0.73117 -0.71957 -0.69562 -0.63497 -0.61429 -0.59215 -0.54210 -0.51384 -0.49994 -0.46080 -0.45141 -0.44143 -0.43204 -0.42364 -0.42095 -0.40215 -0.40015 -0.37229 -0.37001 -0.36171 -0.35065 -0.33969 -0.33651 -0.32909 -0.31667 -0.30888 -0.30416 -0.28254 -0.26890 -0.25159 -0.24884 -0.24202 -0.23466 -0.21534 -0.05298 -0.04101 -0.02634 0.03235 0.07847 0.08662 0.09552 0.10175 0.11068 0.11277 0.11855 0.12108 0.13706 0.14360 0.14912 0.15869 0.16347 0.16573 0.16972 0.17754 0.18309 0.18786 0.19027 0.19236 0.20457 0.20608 0.22924 0.24473 0.25617 0.26431 0.27122 0.27428 0.28279 0.28817 0.29170 0.30765 0.31666 0.31841 0.33083 0.35150 0.35253 0.36693 0.37246 0.38281 0.38954 0.39747 0.40830 0.42922 0.43850 0.46984 0.48516 0.49483 0.50237 0.54771 0.55935 0.56735 0.61188 0.62253 0.65504 0.67430 0.68838 0.72037 0.75661 0.80495 0.82728 0.83555 0.84397 0.86404 0.87057 0.87418 0.88409 0.89326 0.91634 0.95041 0.95864 0.99979 1.01905 1.03217 1.04816 1.06914 1.08824 1.09087 1.11596 1.12674 1.14255 1.16811 1.18065 1.20774 1.22948 1.26098 1.27477 1.34658 1.35258 1.65940 1.72405 1.74824 5.91135 5.91751 5.93591 8.66787 22.37423 22.37962 22.45923 22.54251 22.56433 22.59417 22.60616 22.64106 22.67446 41.50939 41.51809 41.53378 217.54034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22405 0.97388 1.01245 1.08047 0.92888 1.80313 1.79274 1.79160 0.22784 0.22855 0.22859 0.92224 0.79080 0.77703 0.98597 0.80634 0.75326 1.13242 0.85925 0.95043 0.90990 0.97248 1.25742 1.18284 0.15783 0.46822 0.37978 1.13240 0.85937 0.94361 0.92309 0.93471 1.35301 1.11862 0.16558 0.47385 0.38544 1.13253 0.85915 0.97611 0.85919 1.30533 1.01687 1.05474 0.44594 0.38497 0.21232 1.17445 0.81400 0.74838 0.53834 0.74106 0.91448 0.88967 0.00477 0.05506 0.12662 1.17439 0.81412 0.74443 0.62476 0.75572 0.96578 0.87093 0.01389 0.20406 0.10841 1.17444 0.81408 0.73273 0.78904 0.99841 0.79129 0.80719 0.28660 0.08633 0.12808 1.17471 0.81397 0.81296 0.23995 0.84171 0.70669 0.86917 0.02871 0.15968 0.05604 1.17423 0.81422 0.72566 0.64493 0.85657 0.93604 0.89545 0.07762 0.20545 0.15893 1.17442 0.81419 0.74872 0.63452 0.76771 0.95356 0.87073 0.03450 0.18296 0.11349 1.17423 0.81442 0.72485 0.68271 0.86339 0.93183 0.91483 0.14670 0.23051 0.17592 1.17449 0.81416 0.76561 0.44089 0.88554 0.83018 0.85851 0.01717 0.16689 0.10724 1.17447 0.81431 0.75850 0.57502 0.91051 0.82099 0.87223 0.15349 0.21934 0.25665 0.50636 0.23638 0.51299 0.27287 0.51006 0.27416 0.50444 0.19544 0.50838 0.19299 0.50668 0.25106 0.50522 0.24449 0.51330 0.27874 0.51160 0.29421 0.50931 0.26427 0.51052 0.27216 0.50870 0.25821 0.51290 0.25256 0.51254 0.26555 0.51231 0.26799 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 Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H -0.071644 -0.270573 -0.289688 -0.247169 -0.006838 -0.276490 -0.608194 0.296419 -0.489110 -0.294794 -0.659380 -0.060657 -0.555496 0.257258 0.214140 0.215778 0.300116 0.298629 0.242262 0.250295 0.207963 0.194188 0.226418 0.217320 0.233095 0.234546 0.221908 0.219700 0.00000 2.85094403e-01 7.74356888e-01 -6.64593837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7246 1.9682 -1.6892 2.6930 -74.1420 -88.5850 -86.5486 -0.0018 4.2958 -3.1715 8.9499 -5.4931 -3.4568 -0.0018 4.2958 -3.1715 8.6873 46.7316 25.5513 -3.7013 7.8234 -15.2723 14.3308 6.9452 13.5840 9.3024 -4616.2120 -863.7297 -351.4482 -66.9459 121.5417 -9.3866 -28.5371 -2.0529 -25.8389 -980.4422 -893.2614 -183.0638 15.0818 -7.0328 6.7559 0 -1036.8368035 4.842E-9 8.561E-6 6.6540132,-4.0839979,-2.5700153,-0.0013289,3.1938252,-2.3579616 C01 [X(C9H15Cl1O3)] 0.2850944 0.7743569 -0.6645938 @ 0.000000642 0.000001600 0.000014861 -0.000013040 -0.000000036 0.000008633 -0.000021307 -0.000004844 0.000009425 0.000001053 0.000003192 0.000013940 0.000008937 -0.000001376 0.000009255 0.000000579 -0.000001163 -0.000005296 -0.000001624 -0.000001089 -0.000001839 0.000013365 0.000001902 -0.000024131 0.000016670 -0.000008553 -0.000007669 0.000036102 0.000006287 -0.000020455 -0.000014346 0.000000773 0.000008294 -0.000015759 0.000006840 -0.000001121 0.000014024 -0.000007790 -0.000003572 -0.000001848 0.000003913 -0.000001456 0.000000262 -0.000001842 -0.000007185 0.000000044 -0.000004914 0.000001989 0.000000295 0.000007355 0.000005983 0.000000734 0.000005551 0.000008864 -0.000005371 -0.000007155 -0.000000953 -0.000004018 -0.000005614 0.000009221 -0.000005520 -0.000003196 0.000001922 -0.000007640 -0.000003121 -0.000005769 0.000002625 -0.000001660 -0.000001709 -0.000000529 -0.000003481 -0.000000313 -0.000000644 0.000001062 0.000001071 0.000002969 0.000004735 -0.000007176 -0.000001307 0.000010524 -0.000003812 -0.000005349 0.000002098 -0.000000999 191.54749999999996 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000228732 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H15ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.54749999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-781.inp" -scrdir="/scratch/" chk=000228732-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 000228732 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000213 0.000052 0.104059 0.032459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.179047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.5215212514 168 384 168 55 55 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 28 28 28 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 0 191.54749999999996 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203737 0.000000 3.893046 3.665379 0.000000 4.457757 2.333663 5.006385 0.000000 2.840861 1.488493 2.386368 2.765896 0.000000 3.301422 2.396962 1.465970 4.194387 1.531223 0.000000 1.889296 2.505416 2.939404 3.194249 1.527572 2.569062 0.000000 4.035499 1.405831 4.795249 1.251036 2.464078 3.683983 3.165496 0.000000 4.897475 2.397887 6.037258 2.482300 3.785978 4.754175 4.475281 1.518301 0.000000 4.797819 4.836087 1.476208 6.415193 3.737323 2.442044 4.253636 6.080717 7.190513 0.000000 6.142091 3.772811 7.306875 2.902705 5.007421 6.122713 5.577451 2.546456 1.538655 8.539836 0.000000 5.806364 6.062269 2.411759 7.325521 4.790112 3.740048 5.093552 7.193863 8.426556 1.505919 9.691452 0.000000 6.412038 7.167809 3.560203 8.477579 5.889246 4.841671 5.960874 8.337823 9.559602 2.530739 10.860603 1.355324 0.000000 3.798301 2.122403 2.601198 2.495179 1.108807 2.174679 2.127265 2.613664 4.062148 4.029571 5.049858 4.850761 6.046241 0.000000 4.269929 2.578175 2.133606 4.394295 2.173518 1.110069 3.515350 3.782721 4.675974 2.787080 6.019538 4.101276 5.296211 2.529278 0.000000 2.835330 2.689764 2.134127 4.774512 2.178150 1.109541 2.812714 4.080889 4.942192 2.670456 6.413541 4.087272 4.974501 3.096181 1.809112 0.000000 2.430338 3.443209 2.565088 4.031192 2.157322 2.780515 1.099687 4.151946 5.523933 3.808470 6.596780 4.376115 5.147316 2.486517 3.804423 3.097983 0.000000 2.430293 2.797646 3.919932 2.667272 2.189170 3.524034 1.097986 2.945725 4.252070 5.294658 5.111312 6.050095 6.922742 2.470423 4.348121 3.824257 1.819497 0.000000 5.362870 2.567941 6.019358 3.207965 4.004429 4.660932 4.972868 2.138679 1.106249 7.027415 2.201067 8.329566 9.493488 4.292204 4.345652 4.836898 5.970522 4.956737 0.000000 4.464714 2.647867 6.268075 3.136722 4.040363 4.939524 4.475235 2.128673 1.107598 7.357961 2.196024 8.650695 9.687466 4.559606 5.009204 4.888911 5.568523 4.276906 1.762511 0.000000 4.450289 5.034002 2.131614 6.820537 4.057717 2.736186 4.362102 6.364870 7.373300 1.110664 8.800709 2.172395 2.680711 4.598575 3.232840 2.494039 3.967997 5.453024 7.226756 7.376190 0.000000 5.475597 4.954224 2.117067 6.636586 4.079337 2.650024 4.911982 6.200258 7.182217 1.114737 8.533015 2.162782 3.201454 4.312837 2.528662 2.932079 4.638497 5.927864 6.853625 7.425065 1.802788 0.000000 6.755926 4.089544 7.377460 2.929728 5.188341 6.283898 5.917762 2.831856 2.193503 8.622422 1.103513 9.697096 10.930184 5.008003 6.061941 6.739786 6.855049 5.463652 2.563779 3.116054 9.013653 8.547240 0.000000 6.853766 4.573932 8.184836 3.990502 5.916224 6.919553 6.498396 3.496727 2.182234 9.346265 1.104065 10.566516 11.724114 6.047088 6.753906 7.105856 7.549216 6.072707 2.544796 2.526045 9.545659 9.280105 1.790818 0.000000 6.042176 4.122747 7.559555 2.819863 5.192383 6.474810 5.476122 2.803008 2.190955 8.874449 1.103139 9.952067 11.075916 5.213673 6.540628 6.760561 6.476846 4.820814 3.117382 2.566636 9.115030 8.996428 1.778279 1.791462 0.000000 6.324673 6.211613 2.664726 7.192354 4.900126 4.037813 5.302614 7.204343 8.501437 2.209438 9.657548 1.098623 2.134671 4.708451 4.278325 4.632197 4.569168 6.150015 8.414666 8.853835 3.122307 2.619904 9.545491 10.579501 9.911949 0.000000 7.321003 8.087471 4.437740 9.229887 6.750220 5.799032 6.764758 9.193137 10.470980 3.528388 11.719812 2.142001 1.095401 6.790669 6.233900 6.013723 5.867261 7.659859 10.431166 10.641373 3.772970 4.127186 11.738532 12.619102 11.901279 2.485865 0.000000 6.235334 7.329693 3.929275 8.829414 6.142073 5.024098 6.115728 8.577047 9.715424 2.798911 11.086280 2.146154 1.097177 6.482007 5.543576 4.910788 5.362872 7.123558 9.644317 9.724022 2.489285 3.486634 11.255688 11.896639 11.301727 3.120242 1.866927 0.000000 C9H15ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:13,11,12,9,10,7,6,5,8,1,4,3,2/CRV:1.3,3.3,9.3,11.1/rA:28ClOOO1CCCC3CCCC3C3HHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1s5;s2s4;s8;s3;s9;s10;s12;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2379587 0.2634960 0.2361227 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= 6328 NPrTT= 31193 LenC2= 5574 LenP2D= 17906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.43D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1036.57231942617 -1036.52872971935 0.043589706814 -1036.71509293436 -0.186363215003 -1036.73004031588 -0.014947381527 -1036.83018058698 -0.100140271099 -1036.83618636487 -0.006005777889 -1036.83675532309 -0.000568958215 -1036.83681504310 -0.000059720010 -1036.83681697124 -0.000001928145 -1036.83682781841 -0.000010847165 -1036.83682796824 -0.000000149834 -1036.83682792443 0.000000043815 -1036.83682802913 -0.000000104705 -1036.83682804289 -0.000000013758 -1036.83682804318 -0.000000000295 -1036.83682804321 -0.000000000028 -1036.83682804321 -0.000000000002 -1036.83682804 17 1.032756063331e+03 -4.222126579958e+03 1.262012167333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191958. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.48D+02 6.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 7.10D+01 2.52D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 1.61D-01 5.27D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 5.75D-05 9.56D-04. 47 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 5.30D-09 7.31D-06. 3 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 2.06D-13 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.874 -10.394 97.625 -3.084 -7.687 96.881 205.207 -23.786 160.185 2.220 -24.671 184.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.500S Sat Jan 6 11:37:36 2018 -100.68470 -18.81201 -18.77369 -18.76886 -10.03513 -9.97905 -9.95525 -9.95491 -9.95448 -9.92003 -9.91499 -9.90455 -9.89223 -9.16336 -6.98911 -6.97560 -6.97522 -1.01483 -0.94482 -0.93670 -0.77473 -0.73117 -0.71957 -0.69562 -0.63497 -0.61429 -0.59215 -0.54210 -0.51384 -0.49994 -0.46080 -0.45141 -0.44143 -0.43204 -0.42364 -0.42095 -0.40215 -0.40015 -0.37229 -0.37001 -0.36171 -0.35065 -0.33969 -0.33651 -0.32909 -0.31667 -0.30888 -0.30416 -0.28255 -0.26891 -0.25160 -0.24886 -0.24202 -0.23466 -0.21534 -0.05298 -0.04101 -0.02634 0.03235 0.07846 0.08662 0.09552 0.10175 0.11068 0.11276 0.11854 0.12108 0.13706 0.14360 0.14912 0.15870 0.16347 0.16573 0.16972 0.17754 0.18309 0.18785 0.19027 0.19236 0.20457 0.20608 0.22923 0.24472 0.25617 0.26430 0.27121 0.27428 0.28280 0.28818 0.29169 0.30764 0.31665 0.31840 0.33083 0.35150 0.35253 0.36693 0.37247 0.38281 0.38952 0.39747 0.40829 0.42922 0.43848 0.46982 0.48515 0.49479 0.50234 0.54769 0.55934 0.56735 0.61186 0.62251 0.65503 0.67429 0.68836 0.72035 0.75661 0.80494 0.82728 0.83554 0.84397 0.86406 0.87057 0.87417 0.88409 0.89326 0.91635 0.95041 0.95865 0.99979 1.01905 1.03216 1.04817 1.06914 1.08824 1.09087 1.11597 1.12674 1.14255 1.16812 1.18065 1.20777 1.22948 1.26097 1.27477 1.34658 1.35258 1.65938 1.72404 1.74824 5.91131 5.91751 5.93586 8.66786 22.37422 22.37962 22.45923 22.54251 22.56433 22.59417 22.60617 22.64107 22.67446 41.50938 41.51809 41.53378 217.54032 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 Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H -0.071696 -0.270521 -0.289635 -0.247114 -0.007005 -0.276645 -0.607857 0.296302 -0.489057 -0.294754 -0.659371 -0.060680 -0.555520 0.257282 0.214154 0.215830 0.300057 0.298557 0.242252 0.250287 0.207969 0.194170 0.226418 0.217314 0.233087 0.234550 0.221914 0.219710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C C C C C C -0.071696 -0.270521 -0.289635 -0.247114 0.250276 0.153339 -0.009242 0.296302 0.003483 0.107384 0.017449 0.173871 -0.113896 0.00000 -2.81792204e-01 -6.95254688e-01 -7.48095915e-01 1.55873684e+02 -1.03944068e+01 9.76250383e+01 -3.08370013e+00 -7.68731624e+00 9.68807850e+01 -7.3149 -3.9338 -0.0017 0.0012 0.0020 11.9190 13.3428 23.8805 36.7889 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 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 12.6920 23.8255 36.7433 42.4047 57.5904 71.7114 85.2465 117.8986 144.3999 166.7146 188.4660 203.6186 230.2145 252.5287 285.1264 348.3375 419.2563 429.6062 510.7443 529.9146 558.5162 633.4265 641.9645 671.0063 791.8474 815.7270 845.6178 894.5199 914.7389 942.6731 954.9613 972.5366 975.9449 1008.2065 1016.4547 1045.9978 1059.8875 1077.0227 1086.2797 1124.8003 1128.6641 1147.1353 1168.1987 1208.4677 1214.4416 1242.9116 1280.1323 1282.0914 1289.2377 1328.4882 1341.4372 1345.8098 1393.6227 1399.4598 1431.8066 1436.3788 1442.7390 1467.5519 1471.8118 1481.4077 1481.5797 1648.4541 1665.7137 2911.9858 2956.4307 2982.1866 2997.7456 3000.6059 3002.9910 3022.5582 3046.2605 3074.2091 3091.9832 3097.3456 3103.4666 3119.8636 3161.1903 3201.9136 2.1479 4.4545 3.0976 5.2281 3.5434 3.5194 3.7152 4.2355 2.8389 2.6139 1.5749 3.1076 4.4709 3.4169 3.2957 3.1706 2.7652 3.0731 2.9706 3.1960 3.5172 1.8579 3.3638 4.4519 1.3587 3.3198 3.4979 2.1623 2.0381 2.3765 1.3558 2.2437 1.6980 1.2468 1.8002 3.1233 2.3459 2.9456 1.6322 2.3578 2.2615 1.4404 1.2575 1.1915 1.2745 1.1742 1.2437 1.2775 1.3743 1.3093 1.6082 1.4794 1.4687 1.2112 1.1132 1.1982 1.0849 1.0986 1.0393 1.0515 1.0753 9.5523 4.7997 1.0602 1.0558 1.0997 1.0551 1.0425 1.0879 1.1014 1.0981 1.0571 1.0604 1.1004 1.1003 1.0945 1.1108 1.1144 0.0002 0.0015 0.0025 0.0055 0.0069 0.0107 0.0159 0.0347 0.0349 0.0428 0.0330 0.0759 0.1396 0.1284 0.1579 0.2267 0.2864 0.3342 0.4566 0.5288 0.6464 0.4392 0.8168 1.1810 0.5019 1.3015 1.4737 1.0194 1.0048 1.2443 0.7285 1.2504 0.9529 0.7467 1.0958 2.0134 1.5527 2.0131 1.1348 1.7575 1.6974 1.1168 1.0111 1.0252 1.1075 1.0688 1.2008 1.2372 1.3459 1.3614 1.7051 1.5787 1.6807 1.3976 1.3446 1.4565 1.3305 1.3940 1.3265 1.3596 1.3907 15.2936 7.8464 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