Gaussian 09 GINC-KIMIK2032 CBGUSER 000036722 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.5707 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,4,5,2,3,1/rA:35ClCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21069.inp" -scrdir="/scratch/" chk=000036722.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036722 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 3 4 13 14 5 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 1.7926 1.5369 1.5345 1.0973 1.0971 1.5381 1.0962 1.5335 1.0969 1.0953 1.5334 1.0983 1.0977 1.5311 1.0969 1.0971 1.5301 1.0948 1.0966 1.531 1.097 1.097 1.5204 1.0963 1.0963 1.5207 1.0966 1.0965 1.0946 1.0946 1.0947 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 13 1 1 1 2 2 5 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 30 30 31 10 10 10 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 13 14 13 14 14 2 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.0029 109.7609 108.9413 109.1439 109.1047 106.6887 110.7972 110.3058 105.4688 113.0667 108.5929 108.2779 113.3602 109.2167 110.446 108.9815 107.6531 106.9728 115.4369 108.7473 108.5648 108.7307 108.7626 106.2099 113.3216 109.1027 109.0869 109.1967 109.1197 106.8071 111.0597 110.9977 109.3025 108.2427 109.9369 107.2199 113.2773 109.2467 109.0872 109.1065 109.1389 106.7786 111.4969 109.8894 109.8509 109.1691 109.0875 107.2454 113.6221 109.2928 109.2943 108.7294 108.8631 106.8151 110.2594 111.0136 110.9974 108.0792 108.0737 108.311 110.8773 110.8599 110.3584 108.2913 108.177 108.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 1 5 15 1 5 15 1 5 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -55.8994 179.6832 59.4908 66.1789 -58.2385 -178.4309 -177.3402 58.2424 -61.95 -177.2127 -55.4931 61.886 60.3637 -177.9167 -60.5377 -55.8641 65.8554 -176.7655 54.8363 -67.6395 177.2118 179.5212 57.0454 -58.1033 -60.1066 177.4176 62.2689 -179.1937 58.9194 -57.417 58.9553 -62.9315 -179.268 -56.7297 -178.6165 65.0471 -177.0125 -56.5415 61.5196 -54.5279 65.9431 -175.9957 60.7175 -178.8114 -60.7503 179.9103 58.065 -58.318 -58.2554 179.8993 63.5163 58.1519 -63.6934 179.9236 -178.7463 60.0702 -57.6918 59.1659 -62.0176 -179.7796 -57.6507 -178.8342 63.4038 178.774 57.1453 -59.4241 -59.3023 179.069 62.4996 57.0312 -64.5975 178.8331 179.93 -60.3244 60.2018 -58.4678 61.2778 -178.1961 58.4313 178.1769 -61.297 -60.1912 60.127 179.9642 61.7507 -177.931 -58.0938 177.7675 -61.9142 57.923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 7503 NPrTT= 35831 LenC2= 6410 LenP2D= 20193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00304 0.00321 0.00323 0.00350 0.00354 0.00362 0.00392 0.00487 0.00496 0.02963 0.03300 0.03454 0.03457 0.03488 0.03516 0.03538 0.03569 0.03665 0.04589 0.04753 0.04797 0.04803 0.04807 0.04820 0.04862 0.04889 0.05100 0.05538 0.05546 0.05584 0.05620 0.08189 0.08316 0.08371 0.08415 0.08424 0.08456 0.08502 0.08737 0.10308 0.12066 0.12195 0.12256 0.12267 0.12281 0.12290 0.12504 0.12726 0.14628 0.15850 0.16000 0.16001 0.16003 0.16006 0.16167 0.18011 0.20377 0.21903 0.21907 0.21911 0.21991 0.22225 0.22383 0.22878 0.24539 0.27993 0.29035 0.29107 0.29269 0.29344 0.29365 0.29728 0.30055 0.30293 0.32078 0.33731 0.33968 0.33998 0.34009 0.34018 0.34019 0.34023 0.34029 0.34047 0.34063 0.34069 0.34086 0.34098 0.34192 0.34204 0.34274 0.34278 0.34285 0.34288 0.34300 0.34347 0.34651 0.37524 RFO step: Lambda=-2.44893243D-08. 1 2 0.00097357 0.00000044 0.00000095 0.00000094 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 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.65313 2.89792 2.91630 2.09331 2.10180 2.89868 2.08779 2.92024 2.09815 2.09163 2.91636 2.09348 2.10181 2.91990 2.09895 2.09795 2.92101 2.09188 2.09823 2.92118 2.09743 2.09815 2.91714 2.09598 2.09693 2.91769 2.09653 2.09617 2.08903 2.09041 2.09087 2.09098 2.09083 2.08933 2.00934 1.90253 1.86251 1.92207 1.90220 1.85848 1.88996 1.88770 1.78168 1.99682 1.94624 1.94692 1.96498 1.90900 1.90441 1.90849 1.91430 1.85968 2.00865 1.90114 1.86413 1.92177 1.90283 1.85876 1.97443 1.91215 1.90672 1.90597 1.90603 1.85471 1.96520 1.90567 1.91025 1.91210 1.90789 1.85975 1.97726 1.90778 1.90869 1.90663 1.90562 1.85378 1.96757 1.90420 1.91073 1.91101 1.91166 1.85527 1.97173 1.90518 1.90506 1.91182 1.91197 1.85437 1.94632 1.93600 1.93754 1.88194 1.88156 1.87773 1.93687 1.93689 1.94706 1.87754 1.88137 1.88130 -1.11896 3.05779 0.82785 1.05050 -1.05594 2.99731 3.05118 0.94474 -1.28520 -3.08349 -0.95801 1.07005 1.04053 -3.11718 -1.08911 -0.99220 1.13329 -3.12184 1.12784 -1.03958 -3.04075 -3.04766 1.06810 -0.93307 -0.81806 -2.98549 1.29653 3.14138 1.01045 -1.01473 1.01561 -1.11532 -3.14050 -1.01777 3.13448 1.10930 3.10891 -1.04641 0.98316 -1.01774 1.11013 3.13969 1.01552 -3.13980 -1.11023 -3.13809 1.01454 -1.00818 -1.00371 -3.13426 1.12621 1.01763 -1.11292 -3.13564 -3.13843 1.01772 -1.00592 1.02053 -1.10650 -3.13014 -1.01135 -3.13838 1.12117 3.13951 1.00794 -1.01202 -1.01248 3.13914 1.11918 1.00788 -1.12368 3.13955 -3.13627 -1.03834 1.04843 -1.01309 1.08483 -3.11158 1.01493 3.11285 -1.08356 -1.04297 1.04371 -3.14126 1.08486 -3.11164 -1.01343 3.11243 -1.08408 1.01414 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -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 0.00000 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 -0.00031 0.00006 -0.00002 0.00004 -0.00003 0.00011 0.00004 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00007 0.00002 0.00002 0.00001 0.00001 0.00003 0.00015 -0.00015 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00006 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00024 0.00030 0.00041 0.00029 0.00034 0.00046 0.00029 0.00034 0.00046 -0.00004 -0.00004 -0.00005 -0.00009 -0.00010 -0.00011 -0.00013 -0.00013 -0.00014 -0.00032 -0.00034 -0.00036 -0.00038 -0.00041 -0.00042 -0.00051 -0.00054 -0.00055 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00009 0.00011 0.00009 0.00014 0.00016 0.00014 0.00016 0.00017 0.00015 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00004 0.00003 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 0.00007 -0.00007 0.00005 -0.00001 0.00007 -0.00007 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00009 0.00004 0.00002 0.00003 0.00008 0.00000 0.00001 0.00002 0.00002 0.00003 0.00010 0.00001 0.00001 0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00007 0.00008 -0.00007 0.00004 0.00005 -0.00012 0.00005 -0.00007 0.00008 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 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0.00001 0.00005 0.00004 0.00001 0.00006 -0.00009 -0.00009 -0.00010 -0.00015 -0.00014 -0.00015 -0.00010 -0.00009 -0.00011 0.00022 0.00023 0.00023 0.00022 0.00024 0.00024 0.00020 0.00022 0.00022 -0.00025 -0.00001 0.00003 0.00003 0.00005 0.00004 0.00006 0.00004 0.00004 0.00005 0.00001 0.00005 0.00005 0.00004 0.00004 0.00004 0.00009 0.00002 0.00003 0.00004 0.00004 0.00004 0.00010 0.00003 0.00002 0.00006 0.00005 0.00005 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00002 0.00001 -0.00005 0.00006 0.00006 -0.00011 0.00008 0.00007 -0.00006 -0.00004 0.00007 -0.00005 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00005 0.00009 -0.00006 -0.00004 -0.00006 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00004 -0.00006 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00087 0.00089 0.00087 0.00075 0.00077 0.00075 0.00081 0.00083 0.00081 -0.00006 -0.00003 -0.00004 0.00005 0.00007 0.00006 -0.00003 0.00000 -0.00001 -0.00053 -0.00059 -0.00062 -0.00065 -0.00071 -0.00075 -0.00069 -0.00075 -0.00078 0.00020 0.00021 0.00019 0.00019 0.00021 0.00018 0.00016 0.00017 0.00015 0.00000 -0.00002 -0.00001 0.00012 0.00011 0.00012 0.00008 0.00007 0.00008 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00010 -0.00008 -0.00007 -0.00006 -0.00004 -0.00002 -0.00008 -0.00007 -0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00006 -0.00006 -0.00007 -0.00011 -0.00011 -0.00012 -0.00008 -0.00007 -0.00009 0.00015 0.00016 0.00016 0.00016 0.00017 0.00018 0.00015 0.00015 0.00016 3.65288 2.89791 2.91633 2.09334 2.10184 2.89872 2.08785 2.92028 2.09819 2.09168 2.91638 2.09353 2.10186 2.91993 2.09898 2.09798 2.92110 2.09190 2.09826 2.92121 2.09747 2.09820 2.91723 2.09601 2.09696 2.91776 2.09658 2.09621 2.08907 2.09044 2.09090 2.09102 2.09087 2.08936 2.00929 1.90251 1.86252 1.92203 1.90227 1.85853 1.88985 1.88778 1.78175 1.99676 1.94621 1.94699 1.96493 1.90901 1.90439 1.90853 1.91433 1.85967 2.00870 1.90123 1.86407 1.92173 1.90277 1.85878 1.97439 1.91216 1.90672 1.90597 1.90604 1.85472 1.96517 1.90564 1.91028 1.91212 1.90789 1.85976 1.97723 1.90778 1.90869 1.90665 1.90566 1.85377 1.96760 1.90413 1.91072 1.91101 1.91168 1.85530 1.97176 1.90517 1.90505 1.91183 1.91197 1.85435 1.94636 1.93599 1.93753 1.88193 1.88156 1.87773 1.93689 1.93693 1.94704 1.87752 1.88136 1.88129 -1.11809 3.05868 0.82872 1.05125 -1.05516 2.99806 3.05199 0.94558 -1.28438 -3.08355 -0.95804 1.07001 1.04058 -3.11710 -1.08905 -0.99223 1.13328 -3.12185 1.12731 -1.04017 -3.04137 -3.04831 1.06738 -0.93381 -0.81875 -2.98624 1.29575 3.14158 1.01066 -1.01454 1.01580 -1.11512 -3.14032 -1.01761 3.13465 1.10945 3.10890 -1.04643 0.98315 -1.01762 1.11023 3.13981 1.01560 -3.13973 -1.11015 -3.13812 1.01452 -1.00819 -1.00374 -3.13429 1.12619 1.01762 -1.11293 -3.13564 -3.13854 1.01764 -1.00598 1.02047 -1.10654 -3.13016 -1.01143 -3.13844 1.12112 3.13951 1.00793 -1.01200 -1.01249 3.13911 1.11918 1.00789 -1.12370 3.13956 -3.13633 -1.03840 1.04836 -1.01321 1.08472 -3.11171 1.01485 3.11278 -1.08365 -1.04282 1.04386 -3.14110 1.08502 -3.11147 -1.01325 3.11257 -1.08392 1.01430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.004670 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.429533e-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 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 3 4 13 14 5 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 1.9332 1.5335 1.5432 1.1077 1.1122 1.5339 1.1048 1.5453 1.1103 1.1068 1.5433 1.1078 1.1122 1.5451 1.1107 1.1102 1.5457 1.107 1.1103 1.5458 1.1099 1.1103 1.5437 1.1091 1.1096 1.544 1.1094 1.1092 1.1055 1.1062 1.1064 1.1065 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 13 1 1 1 2 2 5 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 30 30 31 10 10 10 33 33 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 13 14 13 14 14 2 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.1269 109.0072 106.7138 110.1267 108.9883 106.4829 108.2867 108.1575 102.0829 114.4094 111.5116 111.5501 112.585 109.3777 109.1144 109.3485 109.6815 106.5516 115.087 108.9273 106.8067 110.1094 109.0243 106.4991 113.1264 109.5582 109.2469 109.204 109.2072 106.2671 112.5979 109.1866 109.4491 109.5552 109.314 106.5558 113.2889 109.308 109.3598 109.242 109.1842 106.2137 112.7332 109.1024 109.4768 109.4931 109.5302 106.2994 112.972 109.1586 109.1519 109.5394 109.5476 106.2477 111.5162 110.9245 111.0128 107.8274 107.8056 107.5859 110.9747 110.9759 111.5581 107.575 107.7945 107.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 1 5 15 1 5 15 1 5 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -64.1116 175.1986 47.4324 60.1891 -60.5007 171.7332 174.8195 54.1298 -73.6364 -176.6712 -54.89 61.3095 59.6178 -178.601 -62.4014 -56.8487 64.9325 -178.868 64.6207 -59.5638 -174.2221 -174.618 61.1975 -53.4607 -46.8714 -171.0559 74.2858 179.9881 57.8946 -58.1396 58.1903 -63.9032 -179.9374 -58.314 179.5925 63.5583 178.1273 -59.9547 56.3308 -58.3125 63.6056 179.891 58.1848 -179.8971 -63.6117 -179.7996 58.1288 -57.7644 -57.5082 -179.5799 64.527 58.3058 -63.7659 -179.659 -179.819 58.3111 -57.6348 58.4718 -63.398 -179.3439 -57.946 -179.8158 64.2383 179.8804 57.7508 -57.9843 -58.0111 179.8593 64.1242 57.7474 -64.3822 179.8827 -179.6948 -59.4924 60.0706 -58.0459 62.1564 -178.2806 58.151 178.3533 -62.0837 -59.758 59.8 -179.9809 62.1579 -178.2841 -58.0651 178.3289 -62.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:12,11,10,9,8,7,6,4,5,2,3,1/rA:35ClCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744379 0.000000 1.792585 1.536853 0.000000 3.136647 1.534470 2.561176 0.000000 2.737307 2.565164 1.538121 3.936764 0.000000 4.570075 2.563621 3.935201 1.533468 5.128207 0.000000 3.163597 3.958138 2.596808 5.157681 1.533445 6.488369 0.000000 5.448355 3.933666 5.121154 2.560217 6.461326 1.531075 7.717565 0.000000 4.543093 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5.125650 6.794150 4.439966 4.788376 7.954103 7.556376 2.573823 3.134085 9.512326 9.171860 3.093799 2.534206 10.417347 10.101624 0.000000 7.118236 5.267756 6.694362 4.250724 7.817024 2.808740 9.229499 2.178320 10.368960 1.109244 11.757260 2.181823 5.174491 5.425188 7.022984 4.785629 4.450808 7.799586 7.804953 3.127054 2.582555 9.433187 9.426762 2.532913 3.093379 10.363486 10.351474 1.774800 0.000000 6.607767 7.342005 6.101406 8.673746 4.767654 9.897114 3.536517 11.228035 2.203808 12.470046 1.105466 13.788883 7.494836 7.325417 6.249368 8.730253 8.901564 4.937442 4.919698 9.871574 10.026289 3.821191 3.818021 11.414132 11.273915 2.528160 2.529644 12.442618 12.572734 0.000000 5.400342 6.742400 5.338814 7.922706 4.271650 9.280837 2.834817 10.499929 2.196891 11.845844 1.106195 13.074757 6.915027 6.980066 5.450259 7.977683 7.955311 4.475158 4.797648 9.441427 9.424441 2.617027 3.156931 10.533388 10.542571 2.546074 3.107459 11.964702 11.959210 1.787312 0.000000 5.907289 6.698575 5.328302 7.849984 4.274342 9.177725 2.840801 10.381714 2.198193 11.708143 1.106439 12.928029 7.094769 6.703341 5.182379 7.708949 8.084016 4.816186 4.453641 9.166706 9.486093 3.172783 2.614963 10.568790 10.277315 3.107652 2.547858 11.691918 11.951365 1.787261 1.785347 0.000000 8.314645 6.710255 7.864724 5.311498 9.211656 4.282256 10.406193 2.842627 11.720503 2.198016 12.940058 1.106499 7.080803 6.817269 7.752282 5.195231 5.500224 9.528001 9.172867 4.469021 4.814460 10.611259 10.282511 3.166177 2.614308 11.978244 11.684945 2.548106 3.108189 13.863113 13.148007 12.882494 0.000000 7.986811 6.713496 7.887011 5.314513 9.253648 4.283698 10.480630 2.842940 11.810511 2.197972 13.052172 1.106422 6.853792 7.046942 7.955375 5.495908 5.207820 9.399027 9.380313 4.811145 4.473182 10.540520 10.512425 2.617914 3.162906 11.931582 11.903308 3.108217 2.547815 13.981196 13.143537 13.120363 1.785454 0.000000 9.097152 7.347935 8.675773 6.095754 9.920660 4.780257 11.247833 3.539839 12.473623 2.204714 13.795987 1.105624 7.475382 7.431296 8.765389 6.262986 6.272103 10.061538 9.859017 4.933246 4.940444 11.460385 11.271537 3.820374 3.817900 12.594163 12.417666 2.530125 2.530413 14.662285 14.012142 13.855493 1.787310 1.787206 0.000000 2.2898335 0.1831025 0.1738275 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 35831 LenC2= 6372 LenP2D= 20033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.34D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -891.949127872656 -892.073630803576 -0.124502930921 -892.326679289451 -0.253048485874 -892.326653691316 0.000025598135 -892.327539564055 -0.000885872739 -892.327610425244 -0.000070861189 -892.327614639171 -0.000004213927 -892.327931411141 -0.000316771970 -892.327931508174 -0.000000097033 -892.327931511955 -0.000000003781 -892.327931527469 -0.000000015515 -892.327931527932 -0.000000000463 -892.327931527922 0.000000000010 -892.327931527902 0.000000000020 -892.327931528 14 8.892150527522e+02 -3.670761821308e+03 1.101462124213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32601585e-02 7.89211368e-01 2.11999284e-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 30 31 32 33 34 35 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000693242 -0.037856947 -0.016341086 0.002007306 -0.009643368 -0.001452856 -0.002382035 0.040916984 0.014676892 0.004719824 0.002839610 -0.001516098 0.002004925 -0.007402023 -0.004104141 -0.001933483 0.000378034 0.001497083 0.002803917 0.005986530 -0.003279285 -0.000421886 0.001987469 -0.000891307 0.000710271 -0.001807931 0.004121480 -0.003151600 0.001438245 -0.000373008 -0.005786106 0.001695001 -0.000993034 0.002720882 -0.000977114 0.000227937 -0.001726577 0.000853073 -0.007325401 -0.002305931 0.006641143 0.004211689 0.000811719 -0.002412665 0.006561205 -0.000178811 -0.002350894 0.008207486 -0.003160303 -0.006722456 -0.002116428 0.000920459 0.000731156 -0.007301773 0.002405053 0.006407063 0.004114920 0.000888029 0.008364369 0.002763483 0.000011322 0.002323048 -0.008117584 0.002443455 -0.006921101 -0.002076637 -0.001436374 -0.001472208 0.008208178 -0.000041813 -0.007809593 -0.002798956 0.000266690 -0.002448871 0.008126432 0.001931400 0.001426578 -0.007549953 0.001138625 0.008261262 0.001517374 -0.001310414 0.007906142 0.002324386 -0.001150935 0.002568135 -0.007857761 -0.007624646 0.002119212 -0.001330518 -0.001243477 -0.006958164 -0.001865927 -0.001209944 -0.001246702 0.007072679 0.001313512 -0.001992147 0.007193703 0.001436897 -0.007065661 -0.002378625 0.007223292 0.002244790 -0.001154548 0.040916984 0.007178971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.338148210312 -892.338157893153 -0.000009682841 -892.338157857527 0.000000035626 -892.338157922210 -0.000000064684 -892.338157923026 -0.000000000815 -892.338157923327 -0.000000000301 -892.338157923344 -0.000000000017 -892.338157923 7 8.884885750865e+02 -3.644544343616e+03 1.088826656790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 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 -100.668599 -9.957238 -9.902062 -9.902043 -9.890330 -9.888522 -9.888465 -9.887357 -9.886588 -9.884528 -9.879547 -9.877732 -9.147417 -6.972452 -6.959946 -6.959840 -0.770994 -0.723622 -0.712756 -0.692577 -0.668812 -0.642183 -0.599951 -0.564025 -0.526137 -0.518204 -0.512190 -0.508430 -0.434095 -0.420557 -0.404052 -0.394071 -0.389978 -0.379377 -0.371530 -0.359004 -0.354733 -0.339971 -0.331345 -0.328374 -0.315533 -0.304848 -0.297853 -0.295270 -0.290462 -0.285729 -0.281168 -0.279356 -0.277699 -0.272081 -0.263312 -0.238598 -0.237822 -0.022325 0.082744 0.086301 0.090055 0.091799 0.101006 0.108798 0.112808 0.129503 0.134850 0.143812 0.144809 0.149401 0.154665 0.160145 0.162590 0.168124 0.174552 0.180129 0.181048 0.182036 0.185814 0.191231 0.195378 0.196214 0.202180 0.215374 0.221271 0.226120 0.234250 0.242082 0.246198 0.246749 0.254355 0.270070 0.277523 0.281017 0.290196 0.301390 0.305688 0.308968 0.315163 0.319892 0.331100 0.332555 0.345717 0.357020 0.367793 0.375375 0.386892 0.392044 0.404637 0.419120 0.429893 0.450127 0.467772 0.477171 0.487479 0.492046 0.503638 0.505047 0.525892 0.534959 0.549617 0.586006 0.606604 0.652943 0.719023 0.752012 0.758588 0.820006 0.832853 0.859962 0.897547 0.926660 0.943867 0.952811 0.965016 0.978764 0.986098 0.999491 1.013413 1.019371 1.025269 1.045754 1.077343 1.083775 1.085779 1.098769 1.106692 1.131518 1.137425 1.143785 1.174344 1.175656 1.181539 1.185578 1.194242 1.213007 1.235493 1.278376 1.294610 1.376263 1.458830 1.538483 5.927363 5.957873 5.968886 8.712919 22.462442 22.531914 22.557745 22.589554 22.616353 22.632940 22.653670 22.665170 22.679323 22.682747 22.690340 217.588090 137.017100 15.959319 15.957012 15.957229 15.958948 15.957933 15.957861 15.958130 15.958937 15.958250 15.957676 15.957716 21.398156 20.480482 20.496598 20.496899 1.814856 1.362782 1.647458 1.802093 1.729741 1.419579 1.487512 1.452148 1.450691 1.228685 1.260775 1.268926 0.990333 0.845129 0.927981 1.074793 1.130893 1.018570 1.056894 1.093527 1.031943 1.269191 1.157192 1.218771 1.288185 1.090641 1.209825 1.437691 1.327466 1.242088 1.100894 1.188419 1.058889 1.022620 1.544871 2.280417 2.283573 2.350125 1.062390 1.032899 0.963845 0.987474 1.024057 1.104092 1.037079 1.233984 1.079030 0.835459 1.161309 1.140234 1.249003 1.129546 1.191508 1.003597 1.143728 1.159468 0.870726 0.994393 1.144944 1.236655 1.123904 1.110585 1.157031 1.316352 1.334532 1.195734 1.600709 1.429635 1.620608 1.482900 1.547568 1.473548 1.220174 1.277323 1.614508 1.455815 1.254865 1.082230 1.395504 1.324639 1.295241 1.390156 1.758211 1.781575 1.427294 1.829420 1.492671 1.687579 1.507788 2.481241 2.288833 2.163647 1.553483 2.082977 2.571810 2.523186 2.259638 2.773079 1.449634 1.820818 2.165030 1.641840 2.121577 2.828628 2.480066 3.111311 2.427254 2.493998 3.019566 3.107360 3.100950 3.135212 3.269837 3.129100 3.133499 2.614271 3.094271 3.068710 2.979569 2.712616 2.959749 3.037467 2.521343 2.576234 2.575910 2.695791 2.616793 2.596363 2.566363 2.659465 2.640056 2.602945 2.628094 2.573881 2.577990 2.730010 2.588764 2.810323 2.719381 2.728579 2.800726 2.914811 16.526779 16.571394 16.514290 34.768191 57.416650 57.417491 57.414827 57.412653 57.406269 57.398019 57.388863 57.379688 57.375458 57.373480 57.371984 561.749173 8.884885750865D+02 PT993.500S Thu May 4 21:36:40 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 30 31 32 33 34 35 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049514 -0.375143 -0.410742 -0.375791 -0.357644 -0.388467 -0.356938 -0.360567 -0.366736 -0.367246 -0.702962 -0.700496 0.223427 0.205631 0.270013 0.196861 0.222885 0.214650 0.202726 0.192527 0.197952 0.219946 0.192767 0.195707 0.191213 0.204770 0.196931 0.198089 0.199781 0.217746 0.215203 0.212120 0.211502 0.212527 0.217272 0.00000 -9.88852 -9.88847 -9.88736 -9.88659 -9.88453 -9.87955 -9.87773 -9.14742 -6.97245 -6.95995 -6.95984 -0.77099 -0.72362 -0.71276 -0.69258 -0.66881 -0.64218 -0.59995 -0.56403 -0.52614 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74382 1.22405 0.97395 1.01231 1.07590 0.93778 1.80227 1.78710 1.79820 0.22788 0.22933 0.22840 0.91075 0.71540 0.85761 0.99369 0.69446 0.90291 1.17430 0.81417 0.72466 0.61210 0.85647 0.88400 0.91954 0.02876 0.13969 0.20891 1.17460 0.81388 0.73058 0.74678 0.91315 0.70498 0.88632 0.07255 0.08040 0.22393 1.17429 0.81421 0.72273 0.62226 0.85097 0.90015 0.90670 0.04151 0.16057 0.17575 1.17430 0.81417 0.72489 0.61185 0.85850 0.88183 0.91963 0.03346 0.13259 0.20072 1.17431 0.81422 0.72365 0.61956 0.85994 0.88546 0.90642 0.04681 0.15321 0.18848 1.17430 0.81423 0.72392 0.61568 0.85058 0.90124 0.90438 0.03751 0.15549 0.16654 1.17432 0.81424 0.72476 0.61310 0.85760 0.88721 0.90531 0.03998 0.15421 0.18563 1.17431 0.81429 0.72422 0.60878 0.85392 0.88825 0.90750 0.04732 0.15451 0.18223 1.17431 0.81428 0.72444 0.60726 0.85316 0.88803 0.90764 0.04817 0.15594 0.18379 1.17426 0.81436 0.72481 0.68546 0.88085 0.90884 0.91014 0.16416 0.21460 0.21977 1.17426 0.81436 0.72496 0.68432 0.88301 0.90489 0.91093 0.16741 0.20932 0.22278 0.51076 0.25921 0.50975 0.29796 0.51297 0.22915 0.51341 0.29910 0.51122 0.26541 0.51044 0.26372 0.50960 0.30086 0.51379 0.30074 0.51359 0.29227 0.51089 0.27034 0.51318 0.30360 0.51335 0.29314 0.51355 0.29873 0.51405 0.28677 0.51432 0.29495 0.51421 0.29207 0.51417 0.28991 0.51138 0.27280 0.51065 0.27474 0.51094 0.27945 0.51095 0.27946 0.51087 0.27805 0.51140 0.27332 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 30 31 32 33 34 35 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.115809 -0.362598 -0.347165 -0.369142 -0.351945 -0.372064 -0.343871 -0.356352 -0.355328 -0.357019 -0.697264 -0.696250 0.230027 0.192290 0.257876 0.187491 0.223374 0.225838 0.189540 0.185468 0.194140 0.218771 0.183218 0.193515 0.187718 0.199181 0.190729 0.193718 0.195921 0.215822 0.214610 0.209617 0.209587 0.211077 0.215280 0.00000 4.84378993e-02 9.19559105e-01 3.44890590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1231 2.3373 0.8766 2.4993 -84.4087 -89.5135 -84.5042 -2.9815 -1.1850 -1.0097 1.7334 -3.3714 1.6379 -2.9815 -1.1850 -1.0097 9.7891 44.0278 21.4051 11.5166 18.3484 2.3816 7.1577 13.3009 8.5223 2.6787 -8003.5565 -552.6014 -229.8632 -40.8470 -26.2161 -53.6336 -29.9483 -29.0115 -43.8495 -1412.6415 -1350.8691 -134.5370 -5.1379 -12.1170 -16.3277 0 -892.3381579 5.398E-9 9.831E-6 1.2887705,-2.5065276,1.2177571,-2.2166735,-0.8809987,-0.7507206 C01 [X(C11H23Cl1)] 0.0484379 0.9195591 0.3448906 @ 0.000010380 0.000033571 0.000022341 -0.000003181 -0.000009707 -0.000011778 -0.000009854 -0.000018645 -0.000003835 0.000002920 -0.000005493 0.000003679 0.000006312 -0.000019280 -0.000017966 -0.000002439 0.000007750 -0.000008304 0.000018415 0.000000940 -0.000001070 0.000000268 0.000000696 -0.000000133 -0.000001454 0.000017981 -0.000002473 -0.000004793 -0.000004115 -0.000000865 -0.000013862 0.000000703 0.000002292 -0.000002015 -0.000000275 -0.000004964 0.000000615 -0.000005573 -0.000014801 -0.000002838 0.000012995 0.000005977 0.000008346 -0.000002196 0.000024646 -0.000002806 -0.000000395 0.000014951 -0.000003986 -0.000020162 -0.000002629 -0.000009530 0.000003225 -0.000015896 0.000000874 0.000014752 0.000009271 0.000001104 0.000011883 0.000001203 -0.000000715 -0.000002661 -0.000015885 0.000003050 -0.000011295 0.000000078 -0.000000778 0.000002883 0.000015193 -0.000001601 -0.000015213 -0.000001465 -0.000002686 -0.000001269 0.000015198 0.000004109 -0.000005694 -0.000010839 0.000003981 0.000009474 0.000000509 -0.000000990 0.000016457 -0.000002586 -0.000001727 -0.000002442 -0.000019733 -0.000011471 0.000007721 -0.000001178 -0.000001914 -0.000008894 0.000000234 0.000001519 0.000004196 0.000016090 0.000001621 -0.000001946 0.000012852 0.000004586 -0.000015806 -0.000002666 0.000010540 0.000005833 -0.000005450 167.5707 AuxInfo=1/0/N:12,11,10,9,8,7,6,4,5,2,3,1/rA:35ClCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000036722 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H23Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.5707 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,4,5,2,3,1/rA:35ClCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17524.inp" -scrdir="/scratch/" chk=000036722-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 000036722 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1 1 1 1 1 1 1 1 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 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| 0.000185 0.000033 0.071880 0.029231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.8909479879 174 392 174 53 53 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 35 35 35 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 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:12,11,10,9,8,7,6,4,5,2,3,1/rA:35ClCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819416 0.000000 1.933151 1.533515 0.000000 3.300904 1.543240 2.596743 0.000000 2.817467 2.578517 1.533916 3.969948 0.000000 4.700642 2.569321 3.961201 1.545326 5.143509 0.000000 3.303752 3.969077 2.596534 5.187260 1.543273 6.505403 0.000000 5.635957 3.953903 5.174522 2.578978 6.501186 1.545143 7.759826 0.000000 4.689628 5.144908 3.962327 6.508597 2.569880 7.702146 1.545733 9.053070 0.000000 7.046677 5.151117 6.511976 3.963197 7.723638 2.581804 9.073123 1.545821 10.277405 0.000000 5.622337 6.495775 5.168117 7.754893 3.949182 9.045201 2.572243 10.322049 1.543683 11.615843 0.000000 8.117451 6.493642 7.750238 5.155085 9.057397 3.960278 10.332569 2.576122 11.610478 1.543976 12.890836 0.000000 2.967987 1.107734 2.164544 2.187494 2.828248 2.820685 4.293109 4.260426 5.306051 5.293076 6.723879 6.695259 0.000000 3.801287 1.112224 2.137697 2.176143 2.743837 2.782765 4.167108 4.228084 5.156303 5.249902 6.559837 6.655801 1.778553 0.000000 2.419055 2.194264 1.104811 2.791809 2.195102 4.237898 2.788353 5.258156 4.243782 6.669528 5.252028 7.793113 3.093759 2.583623 0.000000 3.672335 2.179762 2.814223 1.110294 4.228988 2.181214 5.255474 2.810337 6.635895 4.251749 7.771477 5.273395 3.100624 2.537436 2.557161 0.000000 2.838180 2.173789 2.857395 1.106843 4.303771 2.182946 5.385026 2.815150 6.778360 4.258797 7.941281 5.281909 2.529300 3.088859 3.099742 1.777088 0.000000 2.958125 2.832631 2.163924 4.293550 1.107822 5.313361 2.187367 6.732633 2.810694 7.863415 4.251076 9.247415 2.631083 3.101767 3.093098 4.797057 4.521986 0.000000 3.800122 2.740363 2.139288 4.169391 1.112230 5.147335 2.176645 6.561134 2.794453 7.671301 4.231781 9.054283 3.086508 2.436339 2.590464 4.345137 4.752193 1.778816 0.000000 5.341069 2.799968 4.224641 2.184241 5.219788 1.110714 6.616467 2.179493 7.698107 2.806237 9.077881 4.245655 3.149127 2.551845 4.442363 2.539588 3.099490 5.455344 4.984065 0.000000 4.805224 2.796804 4.254271 2.179817 5.283044 1.110185 6.721651 2.179141 7.824119 2.812330 9.226006 4.250858 2.591937 3.103404 4.774866 3.096211 2.535518 5.218547 5.345827 1.776800 0.000000 2.832727 4.299495 2.847647 5.374128 2.174850 6.773389 1.106975 7.939379 2.181774 9.312901 2.806442 10.508339 4.528380 4.747463 3.076540 5.496458 5.342921 2.538308 3.090061 7.054682 6.936943 0.000000 3.699980 4.232632 2.825621 5.266831 2.180745 6.634377 1.110333 7.784071 2.181154 9.140429 2.799854 10.327511 4.800816 4.336131 2.567972 5.098552 5.530399 3.101366 2.530069 6.687840 7.023679 1.777274 0.000000 5.383918 4.245245 5.316866 2.809018 6.717879 2.180245 7.901638 1.109912 9.257589 2.179984 10.471795 2.803876 4.450398 4.767973 5.434646 3.136960 2.589913 6.887915 6.953687 3.095435 2.532165 7.926301 7.973000 0.000000 5.859794 4.244281 5.287754 2.807128 6.664298 2.181201 7.806997 1.110295 9.147126 2.179519 10.336304 2.801045 4.794851 4.427795 5.137986 2.580965 3.136765 7.066051 6.677028 2.538542 3.095811 8.023175 7.672647 1.775624 0.000000 4.772466 5.280849 4.246568 6.715423 2.796117 7.823029 2.177528 9.227173 1.109146 10.390532 2.180788 11.766893 5.207554 5.360900 4.770888 7.015990 6.922156 2.580059 3.121401 7.867199 7.787135 2.530286 3.093992 9.387200 9.450205 0.000000 5.334030 5.221933 4.230422 6.626958 2.796856 7.698045 2.182753 9.090216 1.109649 10.231148 2.181643 11.601618 5.439575 4.994090 4.461420 6.707702 7.066057 3.128653 2.561048 7.534077 7.858167 3.097067 2.539964 9.423810 9.152129 1.775491 0.000000 7.482744 5.264200 6.668867 4.247630 7.768110 2.807092 9.145987 2.178550 10.267470 1.109437 11.633996 2.181862 5.470350 5.125650 6.794150 4.439965 4.788376 7.954103 7.556375 2.573823 3.134084 9.512325 9.171860 3.093799 2.534206 10.417347 10.101623 0.000000 7.118236 5.267756 6.694362 4.250724 7.817023 2.808739 9.229499 2.178320 10.368960 1.109245 11.757259 2.181824 5.174491 5.425189 7.022984 4.785629 4.450808 7.799586 7.804952 3.127054 2.582555 9.433186 9.426762 2.532913 3.093379 10.363486 10.351474 1.774800 0.000000 6.607768 7.342005 6.101406 8.673746 4.767654 9.897114 3.536516 11.228035 2.203808 12.470047 1.105467 13.788883 7.494837 7.325417 6.249368 8.730253 8.901563 4.937442 4.919698 9.871574 10.026289 3.821191 3.818021 11.414131 11.273915 2.528159 2.529645 12.442618 12.572733 0.000000 5.400342 6.742401 5.338814 7.922706 4.271651 9.280837 2.834817 10.499929 2.196891 11.845844 1.106195 13.074757 6.915028 6.980066 5.450259 7.977683 7.955311 4.475158 4.797649 9.441427 9.424441 2.617027 3.156931 10.533388 10.542571 2.546073 3.107459 11.964701 11.959210 1.787312 0.000000 5.907290 6.698575 5.328302 7.849983 4.274342 9.177725 2.840800 10.381714 2.198193 11.708143 1.106439 12.928029 7.094769 6.703341 5.182378 7.708949 8.084016 4.816186 4.453641 9.166706 9.486093 3.172784 2.614962 10.568790 10.277315 3.107652 2.547858 11.691917 11.951365 1.787261 1.785349 0.000000 8.314644 6.710254 7.864724 5.311497 9.211655 4.282255 10.406193 2.842626 11.720502 2.198015 12.940057 1.106498 7.080802 6.817269 7.752282 5.195230 5.500224 9.528000 9.172866 4.469020 4.814459 10.611258 10.282511 3.166177 2.614308 11.978245 11.684944 2.548105 3.108189 13.863112 13.148006 12.882493 0.000000 7.986810 6.713495 7.887011 5.314513 9.253647 4.283697 10.480630 2.842940 11.810510 2.197972 13.052172 1.106423 6.853792 7.046942 7.955375 5.495907 5.207820 9.399026 9.380313 4.811145 4.473182 10.540520 10.512425 2.617914 3.162906 11.931582 11.903308 3.108217 2.547815 13.981195 13.143537 13.120363 1.785454 0.000000 9.097152 7.347935 8.675773 6.095754 9.920660 4.780257 11.247833 3.539839 12.473622 2.204714 13.795987 1.105624 7.475382 7.431297 8.765389 6.262986 6.272104 10.061538 9.859017 4.933246 4.940444 11.460385 11.271538 3.820374 3.817900 12.594164 12.417666 2.530125 2.530414 14.662285 14.012143 13.855493 1.787310 1.787207 0.000000 C11H23Cl 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 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:12,11,10,9,8,7,6,4,5,2,3,1/rA:35ClCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2898330 0.1831025 0.1738275 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= 7503 NPrTT= 35831 LenC2= 6372 LenP2D= 20033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.34D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 164 164 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -891.986597798938 -892.098128314930 -0.111530515991 -892.335998793946 -0.237870479017 -892.334523176260 0.001475617686 -892.338055599379 -0.003532423119 -892.338199298207 -0.000143698827 -892.338205683590 -0.000006385384 -892.338130377356 0.000075306234 -892.338130438928 -0.000000061571 -892.338130426646 0.000000012282 -892.338130462873 -0.000000036228 -892.338130463850 -0.000000000977 -892.338130463899 -0.000000000049 -892.338130463896 0.000000000004 -892.338130464 14 8.884887136059e+02 -3.644544558110e+03 1.088826766053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597738. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.41D-15 1.00D-09 XBig12= 1.29D+02 4.61D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.41D-15 1.00D-09 XBig12= 1.10D+01 8.71D-01. 105 vectors produced by pass 2 Test12= 6.41D-15 1.00D-09 XBig12= 4.51D-02 2.24D-02. 103 vectors produced by pass 3 Test12= 6.41D-15 1.00D-09 XBig12= 4.02D-06 1.42D-04. 39 vectors produced by pass 4 Test12= 6.41D-15 1.00D-09 XBig12= 1.16D-10 1.06D-06. 3 vectors produced by pass 5 Test12= 6.41D-15 1.00D-09 XBig12= 5.12D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 460 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.241 -0.788 121.236 0.195 -0.101 104.462 186.787 1.759 217.765 -0.319 -7.690 178.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316.600S Thu May 4 21:42:33 2017 -100.66860 -9.95724 -9.90206 -9.90204 -9.89033 -9.88852 -9.88846 -9.88736 -9.88659 -9.88453 -9.87955 -9.87773 -9.14741 -6.97245 -6.95994 -6.95984 -0.77099 -0.72362 -0.71275 -0.69258 -0.66881 -0.64218 -0.59995 -0.56402 -0.52614 -0.51820 -0.51219 -0.50843 -0.43409 -0.42055 -0.40405 -0.39407 -0.38998 -0.37937 -0.37153 -0.35900 -0.35473 -0.33997 -0.33134 -0.32837 -0.31553 -0.30485 -0.29785 -0.29527 -0.29046 -0.28573 -0.28117 -0.27935 -0.27770 -0.27208 -0.26331 -0.23860 -0.23782 -0.02232 0.08274 0.08630 0.09005 0.09180 0.10101 0.10880 0.11281 0.12950 0.13485 0.14381 0.14481 0.14940 0.15467 0.16015 0.16259 0.16812 0.17455 0.18013 0.18105 0.18204 0.18581 0.19124 0.19538 0.19621 0.20218 0.21537 0.22127 0.22612 0.23425 0.24208 0.24620 0.24675 0.25435 0.27007 0.27752 0.28102 0.29020 0.30139 0.30569 0.30896 0.31517 0.31988 0.33110 0.33256 0.34572 0.35702 0.36779 0.37538 0.38689 0.39205 0.40464 0.41912 0.42990 0.45013 0.46777 0.47717 0.48748 0.49205 0.50364 0.50505 0.52589 0.53496 0.54962 0.58601 0.60661 0.65294 0.71903 0.75203 0.75860 0.82000 0.83286 0.85997 0.89755 0.92667 0.94388 0.95282 0.96502 0.97877 0.98610 0.99950 1.01342 1.01937 1.02527 1.04575 1.07734 1.08377 1.08578 1.09877 1.10669 1.13152 1.13743 1.14378 1.17434 1.17566 1.18154 1.18558 1.19424 1.21301 1.23550 1.27838 1.29461 1.37627 1.45884 1.53850 5.92735 5.95788 5.96887 8.71293 22.46245 22.53192 22.55775 22.58956 22.61636 22.63294 22.65367 22.66517 22.67933 22.68275 22.69034 217.58809 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 30 31 32 33 34 35 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.115770 -0.362725 -0.347237 -0.369062 -0.351745 -0.372076 -0.343874 -0.356313 -0.355218 -0.357016 -0.697272 -0.696266 0.230056 0.192314 0.257870 0.187479 0.223371 0.225781 0.189489 0.185466 0.194135 0.218745 0.183195 0.193505 0.187704 0.199148 0.190693 0.193716 0.195916 0.215823 0.214603 0.209612 0.209590 0.211082 0.215284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C C C C C C C C -0.115770 0.059645 -0.089367 0.041788 0.063525 0.007525 0.058067 0.024895 0.034623 0.032616 -0.057236 -0.060310 0.00000 -6.32393148e-02 -9.73775808e-01 1.20850873e-01 1.63240635e+02 -7.87585709e-01 1.21236333e+02 1.95499922e-01 -1.01473164e-01 1.04461659e+02 -13.0991 -3.5032 -0.0020 -0.0018 0.0009 5.6282 22.5799 39.7949 43.4457 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8239 39.7431 42.2634 54.2800 62.0809 97.0168 108.6419 113.5686 131.3286 148.7842 184.3736 195.5387 226.6118 228.5453 249.1486 280.8057 357.2116 386.8316 413.0106 495.0341 516.1888 541.9661 721.7713 724.6981 736.2950 772.6020 797.5796 871.2234 885.9134 893.0156 914.2548 969.9215 983.4055 1000.4609 1026.5620 1044.6352 1045.6803 1071.3207 1077.9862 1085.8759 1096.0398 1103.2988 1130.1708 1134.4101 1189.9121 1198.7168 1217.1086 1230.0772 1243.8267 1255.3909 1273.4664 1276.8325 1284.9137 1288.1313 1291.8005 1303.0739 1306.1005 1332.3046 1345.9343 1354.5898 1359.5489 1361.4003 1388.4638 1390.4808 1435.2576 1447.7646 1462.2305 1464.1315 1466.2790 1472.5862 1475.8612 1476.8443 1477.1089 1481.1938 1487.3148 1487.9895 2947.2066 2949.7019 2954.6040 2956.3628 2960.4885 2964.3366 2967.8916 2968.5137 2971.6867 2973.4924 2987.9960 3003.4315 3005.5214 3015.3522 3016.2214 3028.5025 3040.1940 3046.9471 3055.3127 3068.4918 3070.0658 3070.4064 3072.7465 3.2571 2.6437 1.5852 2.4289 2.9641 3.2261 2.8614 1.7575 2.3759 2.3279 2.9183 3.6238 1.1942 1.1210 2.9224 3.1656 3.0328 3.3675 2.8658 2.7745 3.1800 3.6466 1.0784 1.0776 1.1123 1.1938 1.2176 1.2615 1.9250 1.8417 1.2775 1.4869 2.9407 3.2084 2.4717 3.2074 1.3428 2.3645 2.3116 1.9809 1.6077 1.8092 2.2691 2.6205 1.6516 1.5187 1.2933 1.3362 1.2947 1.2648 1.2721 1.1652 1.0865 1.0544 1.1313 1.2947 1.1127 1.4114 1.5060 1.6661 1.6804 1.6551 1.2177 1.2173 1.0809 1.0778 1.0689 1.0756 1.0694 1.0740 1.0663 1.0426 1.0441 1.0797 1.0805 1.0884 1.0624 1.0601 1.0591 1.0621 1.0599 1.0624 1.0620 1.0632 1.0363 1.0362 1.0963 1.0994 1.0957 1.0930 1.0943 1.1029 1.0957 1.1023 1.0976 1.1007 1.1005 1.0993 1.0995 0.0009 0.0025 0.0017 0.0042 0.0067 0.0179 0.0199 0.0134 0.0241 0.0304 0.0584 0.0816 0.0361 0.0345 0.1069 0.1471 0.2280 0.2969 0.2880 0.4006 0.4992 0.6311 0.3310 0.3335 0.3553 0.4198 0.4563 0.5642 0.8901 0.8653 0.6291 0.8241 1.6756 1.8921 1.5347 2.0622 0.8651 1.5989 1.5827 1.3762 1.1379 1.2975 1.7076 1.9869 1.3778 1.2858 1.1287 1.1912 1.1802 1.1744 1.2155 1.1192 1.0569 1.0308 1.1123 1.2953 1.1183 1.4761 1.6073 1.8012 1.8300 1.8074 1.3831 1.3867 1.3119 1.3310 1.3466 1.3585 1.3546 1.3721 1.3684 1.3397 1.3422 1.3957 1.4083 1.4198 5.4370 5.4345 5.4476 5.4694 5.4732 5.5002 5.5116 5.5200 5.3921 5.3978 5.7670 5.8433 5.8315 5.8551 5.8658 5.9597 5.9668 6.0293 6.0368 6.1062 6.1111 6.1060 6.1166 0.0823 0.0848 0.0180 0.3587 0.4904 0.7546 0.0700 0.0801 0.6058 0.4119 0.4219 0.0500 0.1768 0.0087 0.9154 0.9575 4.5811 1.4379 0.2971 0.3896 0.8870 23.5657 0.2908 23.5686 2.4277 1.7947 7.9947 0.9705 2.3145 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