Gaussian 09 GINC-KIMIK2073 CBGUSER 000256066 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:11,10,16,14,15,12,13,8,7,5,4,3,9,2,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s2;s3;s4s7;s6;s3;s4;s9;s9;s12;s13;s14s15;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25853.inp" -scrdir="/scratch/" chk=000256066.chk nprocshared=4 mem=3GB #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 000256066 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 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 4 4 4 5 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 6 3 5 6 7 10 5 8 11 17 9 8 18 19 12 13 20 21 22 23 24 25 14 26 15 27 16 28 16 29 30 1.2143 1.4069 1.401 1.498 1.406 1.4918 1.4005 1.4054 1.494 1.0905 1.497 1.3934 1.089 1.0893 1.4019 1.4039 1.0991 1.0968 1.1057 1.098 1.0999 1.0988 1.3974 1.0915 1.3968 1.0934 1.3993 1.0886 1.3989 1.0887 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 7 5 5 8 2 2 4 1 1 2 3 3 8 4 4 7 6 6 12 3 3 3 20 20 21 4 4 4 23 23 24 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 7 10 10 8 11 11 4 17 17 2 9 9 8 18 18 7 19 19 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 120.4915 120.7896 118.6958 118.685 121.1052 120.2078 119.1023 120.2604 120.6335 120.4787 119.6016 119.9191 121.8838 121.0579 117.0561 120.7847 119.5908 119.6228 120.4496 119.8667 119.6835 121.7054 118.4285 119.8535 111.4849 112.9595 111.101 107.3208 106.8391 106.806 112.4665 110.8798 112.0132 107.17 106.7752 107.2347 119.9317 120.1308 119.9372 120.08 119.2844 120.6347 120.0802 119.9227 119.9971 119.9186 119.9684 120.1125 120.1322 119.9263 119.9413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 10 10 2 2 2 7 7 7 8 8 11 11 5 5 11 11 5 5 5 8 8 8 1 1 2 2 3 3 18 18 6 6 13 13 6 6 12 12 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 5 5 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 7 10 4 17 4 17 1 9 1 9 8 18 8 18 20 21 22 20 21 22 2 17 2 17 7 19 7 19 23 24 25 23 24 25 12 13 12 13 4 19 4 19 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -0.8614 179.653 -179.0896 1.4248 0.129 -179.5756 178.3938 -1.3108 55.2894 -125.2384 -122.9701 56.5021 0.9171 -179.5538 -179.5926 -0.0634 72.2598 -166.7944 -46.7908 -107.218 13.7278 133.7314 0.5592 -179.7372 179.847 -0.4494 -0.5061 179.665 -179.7912 0.38 158.6487 -81.3744 38.3791 -22.0746 97.9024 -142.3441 -157.032 21.6716 23.4911 -157.8053 -0.2381 179.591 -179.7671 0.0621 179.0921 -0.6898 0.4067 -179.3753 -179.4677 0.1879 -0.7394 178.9162 0.1262 -179.8378 179.9086 -0.0555 0.5372 -179.7357 -179.1137 0.6135 -0.3299 179.8179 179.6341 -0.2181 -0.0027 179.8495 -179.7294 0.1228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7153 LenP2D= 24026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00148 0.00389 0.01420 0.01546 0.01637 0.01719 0.01764 0.01922 0.02019 0.02058 0.02087 0.02090 0.02093 0.02102 0.02105 0.02109 0.02112 0.02119 0.02129 0.02342 0.02637 0.04448 0.06238 0.06814 0.06971 0.07427 0.13580 0.14719 0.15228 0.15758 0.15924 0.15988 0.16000 0.16000 0.16001 0.16025 0.16037 0.16064 0.16210 0.16479 0.18961 0.21471 0.21986 0.22153 0.22506 0.23054 0.23493 0.23807 0.24238 0.25130 0.28011 0.30494 0.32785 0.33053 0.33137 0.33545 0.33783 0.33880 0.33977 0.34050 0.34404 0.34537 0.34650 0.34822 0.34880 0.34939 0.34974 0.35032 0.35207 0.36507 0.37725 0.41501 0.41848 0.42320 0.43230 0.45061 0.45448 0.45492 0.45897 0.46009 0.46330 0.50489 0.77190 RFO step: Lambda=-2.41410641D-08. 1 2 3 0.00987149 0.00017346 0.00000004 0.00016741 0.00000015 0.00000015 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 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 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 2.40500 2.70575 2.69043 2.84176 2.67836 2.86861 2.67031 2.67985 2.87041 2.07136 2.84899 2.66613 2.07219 2.07363 2.68588 2.68589 2.08640 2.08634 2.08606 2.09180 2.08901 2.08553 2.66888 2.06908 2.66198 2.06944 2.67246 2.07040 2.67720 2.07026 2.07095 2.09248 2.11179 2.07689 2.05018 2.14910 2.08387 2.05112 2.11853 2.11349 2.13258 2.07389 2.07633 2.10849 2.08181 2.09287 2.12998 2.06993 2.08327 2.10952 2.08625 2.08742 2.13938 2.06197 2.07981 1.95835 1.92838 1.93306 1.89625 1.84622 1.89889 1.93975 1.94532 1.94674 1.86913 1.87568 1.88368 2.09937 2.09051 2.09295 2.10306 2.06327 2.11681 2.09668 2.09190 2.09460 2.09491 2.09428 2.09398 2.09233 2.09537 2.09547 -0.02316 3.12866 -3.09573 0.05610 -0.00330 -3.11473 3.07064 -0.04079 0.62009 -2.52738 -2.45307 0.68264 0.02943 -3.11647 -3.12200 0.01529 0.77276 2.89180 -1.28600 -2.35841 -0.23937 1.86601 0.02393 3.13532 -3.10739 0.00400 -0.01790 3.12488 3.11345 -0.02695 1.87438 -2.32525 -0.21843 -1.25658 0.82698 2.93379 -2.66813 0.40453 0.47925 -2.73128 -0.00894 3.13147 3.13699 -0.00580 3.07741 -0.03556 0.00542 -3.10754 -3.09392 0.03827 -0.01884 3.11335 0.01039 -3.12633 3.12332 -0.01341 0.01641 -3.12987 -3.11549 0.02142 -0.01296 3.13520 3.12376 -0.01127 -0.00041 3.13462 -3.13732 -0.00229 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 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 -0.00001 -0.00001 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 0.00000 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 0.00002 0.00015 -0.00016 -0.00001 -0.00012 -0.00001 0.00015 -0.00015 -0.00003 0.00001 0.00001 0.00016 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00021 -0.00022 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00005 0.00008 -0.00002 -0.00033 0.00034 0.00003 0.00004 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00007 -0.00001 0.00006 -0.00005 0.00004 -0.00004 0.00000 0.00006 0.00001 -0.00006 0.00000 -0.00007 0.00006 -0.00030 0.00025 0.00002 0.00001 -0.00044 0.00046 -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 -0.00001 -0.00010 0.00008 -0.00041 -0.00023 -0.00031 -0.00031 -0.00001 0.00000 0.00012 0.00001 -0.00019 -0.00030 0.00016 0.00053 -0.00001 0.00035 0.00039 0.00044 0.00049 0.00058 0.00062 0.00067 0.00065 0.00065 0.00220 0.00219 -0.00058 -0.00071 -0.00213 -0.00226 -0.03686 -0.03688 -0.03611 -0.03525 -0.03527 -0.03451 0.00010 0.00013 0.00020 0.00024 0.00019 0.00031 -0.00018 -0.00005 0.00004 0.00007 0.00001 0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00011 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00007 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00005 0.00004 -0.00001 -0.00005 -0.00005 0.00005 -0.00005 0.00006 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00013 -0.00005 0.00002 -0.00003 0.00007 0.00008 0.00018 -0.00042 -0.00038 -0.00054 -0.00049 -0.00010 -0.00006 -0.00017 -0.00012 0.00021 0.00024 0.00018 0.00027 0.00030 0.00025 0.00004 -0.00006 0.00026 0.00016 -0.00007 0.00004 -0.00030 -0.00018 -0.00033 -0.00026 -0.00023 -0.00010 -0.00003 0.00000 0.00060 0.00048 0.00056 0.00044 0.00011 0.00000 0.00007 -0.00005 -0.00017 -0.00019 -0.00005 -0.00007 0.00010 0.00013 -0.00001 0.00001 0.00006 0.00006 0.00007 0.00008 0.00007 0.00006 0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00004 -0.00006 -0.00004 0.00002 0.00021 -0.00018 0.00000 -0.00011 -0.00002 0.00016 -0.00014 -0.00002 0.00002 0.00012 0.00017 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00022 -0.00023 0.00005 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00003 -0.00037 0.00038 0.00004 0.00005 -0.00009 0.00006 -0.00004 -0.00002 0.00003 0.00005 -0.00008 -0.00001 0.00007 -0.00006 0.00003 -0.00005 0.00001 0.00007 -0.00003 -0.00001 0.00004 -0.00008 0.00002 -0.00035 0.00029 -0.00003 0.00007 -0.00046 0.00048 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00021 -0.00046 -0.00022 -0.00035 -0.00024 0.00007 0.00017 -0.00031 -0.00037 -0.00073 -0.00079 0.00006 0.00047 -0.00018 0.00023 0.00060 0.00067 0.00067 0.00085 0.00093 0.00092 0.00069 0.00058 0.00246 0.00235 -0.00066 -0.00067 -0.00243 -0.00244 -0.03719 -0.03714 -0.03635 -0.03535 -0.03530 -0.03451 0.00070 0.00062 0.00076 0.00068 0.00030 0.00031 -0.00011 -0.00010 -0.00013 -0.00012 -0.00004 -0.00004 0.00005 0.00009 -0.00003 0.00001 0.00006 0.00008 0.00006 0.00007 0.00008 0.00006 0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 2.40502 2.70595 2.69025 2.84177 2.67825 2.86859 2.67046 2.67972 2.87039 2.07138 2.84911 2.66630 2.07220 2.07363 2.68591 2.68589 2.08643 2.08634 2.08607 2.09202 2.08878 2.08558 2.66890 2.06909 2.66201 2.06945 2.67249 2.07040 2.67721 2.07027 2.07096 2.09248 2.11179 2.07692 2.05013 2.14909 2.08392 2.05109 2.11816 2.11387 2.13263 2.07394 2.07623 2.10855 2.08177 2.09285 2.13001 2.06998 2.08319 2.10951 2.08631 2.08736 2.13942 2.06193 2.07981 1.95842 1.92836 1.93305 1.89628 1.84614 1.89890 1.93940 1.94561 1.94672 1.86920 1.87522 1.88416 2.09936 2.09052 2.09295 2.10307 2.06331 2.11677 2.09669 2.09189 2.09459 2.09491 2.09427 2.09399 2.09233 2.09536 2.09547 -0.02320 3.12887 -3.09619 0.05588 -0.00365 -3.11497 3.07071 -0.04062 0.61979 -2.52775 -2.45380 0.68185 0.02949 -3.11600 -3.12218 0.01552 0.77336 2.89248 -1.28533 -2.35756 -0.23844 1.86693 0.02462 3.13590 -3.10494 0.00635 -0.01856 3.12421 3.11103 -0.02939 1.83719 -2.36239 -0.25478 -1.29193 0.79168 2.89929 -2.66743 0.40515 0.48001 -2.73060 -0.00864 3.13178 3.13687 -0.00590 3.07728 -0.03568 0.00538 -3.10758 -3.09387 0.03836 -0.01888 3.11335 0.01046 -3.12625 3.12338 -0.01333 0.01649 -3.12981 -3.11545 0.02144 -0.01297 3.13517 3.12373 -0.01132 -0.00047 3.13458 -3.13736 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.063478 0.009872 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.796888e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 6 3 5 6 7 10 5 8 11 17 9 8 18 19 12 13 20 21 22 23 24 25 14 26 15 27 16 28 16 29 30 1.2727 1.4318 1.4237 1.5038 1.4173 1.518 1.4131 1.4181 1.519 1.0961 1.5076 1.4109 1.0966 1.0973 1.4213 1.4213 1.1041 1.104 1.1039 1.1069 1.1055 1.1036 1.4123 1.0949 1.4087 1.0951 1.4142 1.0956 1.4167 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 7 5 5 8 2 2 4 1 1 2 3 3 8 4 4 7 6 6 12 3 3 3 20 20 21 4 4 4 23 23 24 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 7 10 10 8 11 11 4 17 17 2 9 9 8 18 18 7 19 19 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 119.8903 120.9969 118.9968 117.4664 123.1343 119.3967 117.5204 121.383 121.094 122.188 118.8252 118.9647 120.8074 119.279 119.9128 122.0387 118.5982 119.3627 120.8664 119.5333 119.6004 122.5777 118.1423 119.1641 112.2052 110.4881 110.7563 108.6469 105.7807 108.7982 111.1393 111.4584 111.5402 107.0932 107.4686 107.9269 120.2853 119.7774 119.917 120.4966 118.2168 121.2844 120.1311 119.8568 120.0116 120.0297 119.9935 119.9762 119.8819 120.0556 120.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 10 10 2 2 2 7 7 7 8 8 11 11 5 5 11 11 5 5 5 8 8 8 1 1 2 2 3 3 18 18 6 6 13 13 6 6 12 12 9 9 26 26 9 9 27 27 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 5 5 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 10 7 10 4 17 4 17 1 9 1 9 8 18 8 18 20 21 22 20 21 22 2 17 2 17 7 19 7 19 23 24 25 23 24 25 12 13 12 13 4 19 4 19 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -1.3272 179.2591 -177.372 3.2142 -0.1892 -178.4611 175.9347 -2.3372 35.5288 -144.8079 -140.5508 39.1125 1.686 -178.5604 -178.8775 0.8761 44.276 165.6881 -73.6826 -135.127 -13.7149 106.9144 1.371 179.6406 -178.0406 0.229 -1.0257 179.0424 178.3877 -1.5442 107.394 -133.2268 -12.5153 -71.9967 47.3825 168.094 -152.8727 23.1778 27.4589 -156.4906 -0.5122 179.4197 179.736 -0.3321 176.3224 -2.0372 0.3106 -178.049 -177.2686 2.1926 -1.0797 178.3815 0.5955 -179.1255 178.9528 -0.7682 0.9401 -179.3285 -178.5044 1.227 -0.7423 179.6336 178.9783 -0.6458 -0.0236 179.6004 -179.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:11,10,16,14,15,12,13,8,7,5,4,3,9,2,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s2;s3;s4s7;s6;s3;s4;s9;s9;s12;s13;s14s15;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374945 0.000000 3.046617 1.406869 0.000000 4.668149 2.432060 2.825277 0.000000 3.443976 1.401036 2.437718 1.400532 0.000000 1.214331 1.498024 2.526061 3.790419 2.494491 0.000000 4.381392 2.419738 1.406025 2.429322 2.792835 3.803434 0.000000 5.038098 2.794801 2.433931 1.405387 2.418933 4.292352 1.393425 0.000000 2.364603 2.554456 3.674539 4.435393 3.100208 1.497013 4.843973 5.151272 0.000000 3.029690 2.524521 1.491792 4.317023 3.810014 2.944552 2.512570 3.797003 4.097554 0.000000 5.903194 3.800317 4.319324 1.494050 2.510496 5.002936 3.799637 2.519344 5.418908 5.811072 0.000000 3.601472 2.963462 3.938165 4.330417 3.227662 2.532277 4.867701 5.032592 1.401932 4.510781 5.185932 0.000000 2.830833 3.802358 4.936059 5.654678 4.273721 2.492575 6.163548 6.463357 1.403878 5.188919 6.513211 2.428107 0.000000 4.765626 4.347460 5.320416 5.480012 4.448614 3.808075 6.193695 6.265234 2.423436 5.829639 6.112188 1.397374 2.798024 0.000000 4.215879 4.956676 6.095955 6.573413 5.254395 3.782865 7.255316 7.460791 2.426465 6.370464 7.267811 2.801894 1.396832 2.424894 0.000000 5.011242 5.174924 6.254685 6.498237 5.325557 4.294733 7.267380 7.375068 2.798221 6.640922 7.090803 2.422934 2.420185 1.399260 1.398904 0.000000 3.631388 2.159035 3.421828 2.161983 1.090486 2.684165 3.883306 3.410087 2.898287 4.681868 2.719367 3.072422 3.840407 4.091577 4.692252 4.796248 0.000000 5.131417 3.408405 2.162213 3.412991 3.881864 4.684314 1.089044 2.151236 5.755874 2.716020 4.669234 5.755504 7.068077 7.061192 8.165756 8.162071 4.972341 0.000000 6.107561 3.884044 3.417041 2.164774 3.407805 5.381590 2.152061 1.089257 6.210749 4.663703 2.730485 6.001238 7.527742 7.171631 8.487337 8.331050 4.313099 2.471136 0.000000 3.311583 2.935401 2.152772 4.833124 4.232144 3.095934 3.166578 4.390709 3.905569 1.099073 6.301480 4.133543 4.979092 5.331899 6.013636 6.162161 5.018237 3.349901 5.256128 0.000000 4.011075 3.441392 2.169064 4.845499 4.599136 4.014969 2.648319 4.034650 5.191051 1.096779 6.314019 5.540526 6.280728 6.847397 7.460512 7.705029 5.556533 2.400277 4.711066 1.768801 0.000000 2.377646 2.767765 2.153057 4.828378 4.114491 2.735291 3.319543 4.498911 4.014657 1.105691 6.296233 4.746834 4.877113 6.046138 6.151198 6.649145 4.840260 3.603853 5.416857 1.770477 1.768259 0.000000 6.706258 4.579153 4.847679 2.166002 3.411837 5.883491 4.050252 2.670830 6.429104 6.311987 1.097997 6.209960 7.549967 7.163901 8.347660 8.175124 3.749745 4.737437 2.450320 6.886894 6.652646 6.842551 0.000000 6.406584 4.253714 4.821124 2.147840 2.977258 5.376848 4.336319 3.103426 5.521655 6.287822 1.099861 5.022612 6.618177 5.759508 7.188636 6.808284 3.042160 5.183392 3.255740 6.612480 6.836342 6.858704 1.768701 0.000000 5.886367 4.084028 4.839198 2.161067 2.718435 5.070084 4.534496 3.365339 5.438300 6.306313 1.098802 5.375561 6.353790 6.235384 7.091125 7.037676 2.552486 5.467305 3.676075 6.839480 6.891970 6.625574 1.763345 1.770085 0.000000 3.919575 2.626539 3.366999 3.674875 2.827738 2.756417 4.084767 4.217167 2.166372 4.088640 4.591599 1.091536 3.418779 2.160206 3.893422 3.411615 2.969607 4.931327 5.124619 3.727897 5.022491 4.563574 5.543934 4.382543 4.986107 0.000000 2.538818 4.109878 5.190277 6.076773 4.677164 2.676111 6.476363 6.848205 2.160613 5.314119 6.973738 3.414439 1.093449 3.891344 2.168720 3.415883 4.268429 7.352095 7.926998 5.238247 6.369845 4.783398 7.964892 7.224888 6.724681 4.316024 0.000000 5.715487 4.988302 5.838738 5.792737 4.965252 4.687047 6.539800 6.523022 3.409942 6.400396 6.299813 2.157583 3.886564 1.088554 3.410807 2.160073 4.667887 7.354032 7.326841 5.836696 7.349469 6.764250 7.308896 5.773526 6.527197 2.485111 4.979860 0.000000 4.886604 5.911317 7.057799 7.547170 6.207520 4.649506 8.253932 8.467334 3.413098 7.258122 8.194293 3.890622 2.157728 3.411810 1.088729 2.161127 5.581294 9.162780 9.501427 6.914325 8.342212 6.929614 9.275155 8.136559 7.927684 4.982147 2.497879 4.310246 0.000000 6.079000 6.236805 7.302678 7.431636 6.315649 5.384279 8.274716 8.334236 3.887804 7.679568 7.914328 3.409415 3.407336 2.160171 2.160011 1.089585 5.737104 9.159039 9.253627 7.145609 8.731037 7.706651 8.998422 7.532686 7.842910 4.309774 4.316924 2.487070 2.488947 0.000000 0.8862032 0.3551879 0.2933229 -9.91346 -9.91303 -9.91233 -9.91180 -9.91103 -9.90701 -9.90295 -9.90171 -9.90012 -9.88915 -9.87884 -0.97865 -0.79646 -0.79058 -0.72229 -0.70864 -0.68909 -0.68257 -0.65419 -0.60031 -0.58393 -0.56205 -0.55264 -0.53064 -0.49648 -0.46596 -0.44090 -0.43298 -0.42297 -0.41147 -0.39895 -0.38940 -0.38493 -0.37836 -0.37164 -0.36627 -0.36203 -0.35600 -0.34753 -0.33053 -0.32473 -0.32052 -0.31180 -0.30533 -0.30162 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2.675467 6.470019 6.866088 2.165922 5.349955 7.051410 3.433915 1.095103 3.920935 2.187623 3.448420 4.335610 7.342838 7.951252 4.940119 6.443059 5.152793 7.515329 7.946326 6.698821 4.336107 0.000000 5.779702 5.143658 6.269810 5.852261 4.909618 4.741210 6.993759 6.825325 3.448822 7.025903 6.213334 2.176146 3.921770 1.095606 3.443497 2.179514 4.325193 7.928234 7.666615 6.508076 7.814494 7.617146 7.168327 6.544089 5.547104 2.503856 5.016317 0.000000 4.896812 5.988778 7.216279 7.626209 6.255113 4.686359 8.413920 8.597442 3.448712 7.515397 8.254316 3.924570 2.174269 3.442842 1.095534 2.181334 5.557777 9.358382 9.647740 6.948844 8.572408 7.506644 8.835682 9.051995 7.616194 5.019292 2.525104 4.348722 0.000000 6.122720 6.371260 7.629984 7.515725 6.323477 5.440371 8.615908 8.576659 3.934921 8.171469 7.907706 3.442194 3.439877 2.180231 2.182552 1.095900 5.552188 9.588722 9.527066 7.561921 9.119275 8.486542 8.688398 8.468540 7.136367 4.345207 4.356917 2.511094 2.513056 0.000000 0.8683576 0.3483199 0.2727084 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7118 LenP2D= 23788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.92D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.047642098399 -654.150051695826 -0.102409597428 -654.248179521528 -0.098127825702 -653.519059370313 0.729120151215 -654.259599599444 -0.740540229131 -654.335699910438 -0.076100310994 -654.337200992998 -0.001501082560 -654.337438856622 -0.000237863624 -654.337469703848 -0.000030847226 -654.337471436608 -0.000001732760 -654.337472889955 -0.000001453347 -654.337473295643 -0.000000405688 -654.337473138282 0.000000157361 -654.337473403907 -0.000000265625 -654.337473413358 -0.000000009451 -654.337473413748 -0.000000000390 -654.337473413851 -0.000000000103 -654.337473413853 -0.000000000002 -654.337473414 18 6.517640691735e+02 -3.521536297259e+03 1.215530230189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03573802e-02 1.10592115e+00 -6.93746710e-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 8 6 6 6 6 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 -0.012698111 -0.064845615 0.042910399 -0.005068224 0.000516662 0.000274197 0.007085884 -0.006250584 -0.002062455 0.005085222 0.004425321 0.002706228 -0.002023618 0.002211199 0.000140060 0.009103898 0.055872898 -0.036014990 -0.000152912 -0.005530371 -0.002670471 0.004908923 0.004430154 -0.000465491 0.006129080 -0.004021283 0.005004016 -0.006650937 -0.016590848 0.002863147 0.004446647 0.010452165 0.003820470 0.007759578 0.003628269 -0.006911103 -0.005244540 -0.005659751 0.008278541 0.000658778 0.005533411 -0.008246867 -0.006733542 -0.003145609 0.007036623 -0.008388806 0.007425738 -0.003914379 -0.002036696 0.002963901 0.001966950 0.001917888 -0.003817642 -0.002479748 0.004518519 0.002293167 -0.000634436 -0.004243890 -0.000402641 -0.004014235 0.004842458 0.000144633 -0.002735832 0.000088251 0.000840492 -0.001904193 0.004071804 -0.000570668 -0.001265668 -0.001321343 0.004557492 -0.002437525 -0.002375377 0.001238324 0.003263681 0.002160021 -0.000114416 -0.000772843 0.001365299 -0.001149841 0.000740860 0.000060656 0.002791404 -0.003914185 -0.003927278 0.000129353 0.002523516 -0.003337633 0.002644686 -0.001084268 0.064845615 0.011733663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.348370031722 -654.348427614476 -0.000057582754 -654.348400644415 0.000026970061 -654.348400867383 -0.000000222968 -654.348400953179 -0.000000085797 -654.348401222599 -0.000000269420 -654.348401259512 -0.000000036913 -654.348401260321 -0.000000000809 -654.348401260383 -0.000000000061 -654.348401260401 -0.000000000018 -654.348401260413 -0.000000000013 -654.348401260 11 6.509097891292e+02 -3.491239769277e+03 1.200942903458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748179 -9.985433 -9.922150 -9.921749 -9.919663 -9.919533 -9.918075 -9.917191 -9.916697 -9.915424 -9.913127 -9.910169 -9.909962 -9.906518 -9.896564 -9.882327 -0.941948 -0.788701 -0.783848 -0.717366 -0.704720 -0.684679 -0.678667 -0.650741 -0.600393 -0.583173 -0.558978 -0.551946 -0.527910 -0.492748 -0.464239 -0.439785 -0.429437 -0.418739 -0.409430 -0.396554 -0.385638 -0.382344 -0.376300 -0.365635 -0.362884 -0.355615 -0.354050 -0.344825 -0.326682 -0.322599 -0.319271 -0.311263 -0.304385 -0.301318 -0.297631 -0.237430 -0.235031 -0.230123 -0.213393 -0.197560 -0.098462 -0.051919 -0.044999 -0.033663 0.003929 0.082113 0.090366 0.092254 0.098340 0.107886 0.116759 0.124673 0.130502 0.134846 0.143466 0.149021 0.150342 0.157409 0.158143 0.167014 0.175065 0.179728 0.182857 0.198114 0.202258 0.213162 0.218498 0.232269 0.241662 0.250076 0.252656 0.256601 0.261151 0.265183 0.273435 0.282848 0.286088 0.301548 0.312594 0.323272 0.324566 0.328672 0.338380 0.346937 0.360086 0.361361 0.364453 0.373823 0.378337 0.383583 0.387042 0.393847 0.398783 0.403529 0.407723 0.416477 0.419058 0.424037 0.433130 0.436771 0.444308 0.445565 0.466138 0.478240 0.501240 0.512069 0.516272 0.521983 0.559556 0.575824 0.586226 0.588035 0.608325 0.620941 0.632559 0.647490 0.653830 0.662687 0.680416 0.715979 0.730052 0.756729 0.779356 0.793465 0.859350 0.865610 0.887874 0.896973 0.902973 0.919647 0.937546 0.952570 0.961924 0.978638 0.986906 1.013915 1.040316 1.051469 1.067776 1.081523 1.094699 1.105141 1.112115 1.123364 1.134487 1.168052 1.183419 1.220571 1.254671 1.270561 1.319141 1.340062 1.348304 1.454714 1.484414 1.689704 22.274558 22.409214 22.516709 22.546648 22.557147 22.584134 22.616375 22.629287 22.649132 22.661283 22.675991 22.696490 22.711599 22.766945 22.799981 41.558543 29.116954 15.954846 15.955520 15.953510 15.956001 15.956068 15.954283 15.953044 15.955773 15.955652 15.954480 15.954658 15.953375 15.954487 15.956051 15.955622 2.601664 1.516721 1.490540 1.541196 1.599149 1.616863 1.645994 1.401729 1.588419 1.566960 1.462583 1.459846 1.415273 1.366567 1.298366 1.230938 1.244119 1.368188 1.431380 1.291866 1.178953 1.191270 1.000485 1.767495 1.055653 1.167774 1.457629 1.238137 1.242272 1.277722 1.457026 1.349504 1.451637 1.286323 1.425803 1.162024 1.237834 1.341788 1.244825 2.342053 1.762019 1.367252 1.423710 1.464332 1.736904 1.582582 1.178867 1.101159 1.158581 1.746013 1.089835 1.146735 1.168241 1.115191 1.191933 1.262571 1.261016 1.191057 1.206527 1.140653 1.119494 0.896666 1.019251 2.110949 1.065747 1.012896 1.049115 1.050796 1.366248 1.421585 1.755572 1.490286 1.267843 1.531367 1.539600 1.332958 1.228148 1.765537 1.431580 1.443038 1.613149 1.402547 1.669327 1.602314 1.746903 1.629087 1.762757 2.051346 1.904065 2.113943 1.867130 1.912341 1.686345 1.835155 1.863753 1.950363 1.666365 1.561859 2.225502 1.845955 2.030595 1.895332 2.102768 1.840898 2.073573 1.912288 2.295293 2.077807 2.190503 2.155158 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13254 0.85914 0.97391 0.88358 1.33099 1.06090 0.96986 0.43319 0.24485 0.33563 1.17434 0.81380 0.74811 0.47909 0.88924 0.90859 0.80902 -0.05274 -0.12476 0.16562 1.17444 0.81386 0.75686 0.43380 0.90072 0.89200 0.76842 -0.09375 -0.08548 0.13323 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0.90691 0.85506 0.83124 0.11647 0.14266 0.09430 0.51601 0.21437 0.51643 0.25088 0.51578 0.25197 0.50759 0.25919 0.51268 0.27715 0.50462 0.23331 0.50716 0.25646 0.50874 0.26501 0.51106 0.26209 0.51472 0.21910 0.51091 0.21637 0.51558 0.25354 0.51547 0.25247 0.51553 0.25218 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 O C C C C 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 -0.224591 0.189691 0.305911 0.450506 -0.561812 -0.004394 -0.404120 -0.369492 0.294767 -0.796529 -0.814776 -0.358708 -0.367704 -0.238347 -0.232331 -0.231699 0.269622 0.232683 0.232248 0.233215 0.210171 0.262071 0.236377 0.226253 0.226850 0.266184 0.272727 0.230873 0.232060 0.232292 0.00000 2.92189833e-01 1.21046946e+00 -4.57325443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7427 3.0767 -1.1624 3.3718 -78.8617 -92.8745 -94.3575 -4.7435 -2.8674 1.9033 9.8362 -4.1766 -5.6596 -4.7435 -2.8674 1.9033 -13.6841 22.6821 31.5668 10.5909 26.8153 13.3883 -6.3950 5.0062 -7.4762 12.9359 -3323.5118 -1522.1551 -383.9456 125.7103 2.1799 151.3856 -21.5902 119.7258 -39.7312 -803.6708 -675.2760 -304.8263 -15.5218 55.3120 64.0966 0 -654.3484013 4.077E-9 8.892E-6 7.3129931,-3.1051839,-4.2078092,-3.5266397,-2.131872,1.4150649 C01 [X(C15H14O1)] 0.2921898 1.2104695 -0.4573254 @ -0.000008094 -0.000008417 0.000003230 -0.000003578 0.000018497 0.000012215 0.000008586 -0.000019086 0.000000435 -0.000013992 0.000013227 0.000000912 -0.000008314 -0.000006138 -0.000009957 0.000011459 -0.000019259 0.000008110 0.000000427 0.000005523 0.000010431 -0.000004759 -0.000002989 -0.000001481 -0.000010228 0.000015084 -0.000000825 -0.000000840 0.000006415 0.000001798 -0.000029845 0.000021999 0.000017105 0.000001627 0.000000410 -0.000011340 0.000007455 -0.000005827 -0.000000599 0.000003968 0.000000143 -0.000008781 -0.000006787 0.000004162 -0.000002317 -0.000006036 -0.000000039 -0.000003935 0.000008046 0.000002943 0.000000865 0.000006266 -0.000002180 0.000005268 0.000009686 -0.000003738 -0.000000329 -0.000003685 -0.000005562 0.000007585 0.000005746 -0.000003065 0.000008941 -0.000001742 -0.000002350 0.000009743 0.000013827 -0.000000108 -0.000000280 0.000024089 0.000001544 -0.000006906 0.000001935 -0.000014702 -0.000019351 0.000002153 -0.000000639 -0.000001457 -0.000003013 0.000003291 0.000001808 0.000000625 -0.000002046 -0.000009705 -0.000002914 0.000001827 -0.000002263 -0.000002069 0.000001081 -0.000008920 196.15989999999994 AuxInfo=1/0/N:11,10,16,14,15,12,13,8,7,5,4,3,9,2,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s2;s3;s4s7;s6;s3;s4;s9;s9;s12;s13;s14s15;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000256066 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:11,10,16,14,15,12,13,8,7,5,4,3,9,2,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s2;s3;s4s7;s6;s3;s4;s9;s9;s12;s13;s14s15;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27173.inp" -scrdir="/scratch/" chk=000256066-Freq.chk nprocshared=4 mem=3GB #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 000256066 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 16 12 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000122 0.000038 0.146104 0.031631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.267210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.0386713966 188 440 188 56 56 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 30 30 30 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 0 196.15989999999994 AuxInfo=1/0/N:11,10,16,14,15,12,13,8,7,5,4,3,9,2,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s2;s3;s4s7;s6;s3;s4;s9;s9;s12;s13;s14s15;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416912 0.000000 2.981088 1.431818 0.000000 4.814023 2.483360 2.890344 0.000000 3.598054 1.423713 2.471598 1.413065 0.000000 1.272673 1.503797 2.555237 3.839221 2.522714 0.000000 4.352287 2.435346 1.417326 2.460587 2.795269 3.829006 0.000000 5.097535 2.827381 2.474047 1.418117 2.420674 4.329243 1.410854 0.000000 2.401950 2.606821 3.846239 4.458819 3.067690 1.507623 4.995288 5.247471 0.000000 2.895086 2.594326 1.518003 4.407440 3.886442 3.036909 2.534817 3.849103 4.393363 0.000000 6.109377 3.877194 4.408913 1.518955 2.557236 5.074978 3.856342 2.557963 5.415344 5.925673 0.000000 3.662818 3.082280 4.279645 4.357880 3.151607 2.569160 5.192976 5.235153 1.421307 5.016689 5.120385 0.000000 2.843844 3.852078 5.051918 5.708805 4.299923 2.512852 6.272547 6.550602 1.421313 5.397590 6.560756 2.451349 0.000000 4.821832 4.483673 5.689111 5.534691 4.404314 3.855970 6.567525 6.513186 2.457510 6.375808 6.054771 1.412312 2.826259 0.000000 4.233753 5.040270 6.288593 6.643046 5.280160 3.817206 7.446946 7.604912 2.456943 6.680623 7.303601 2.829037 1.408657 2.450188 0.000000 5.053907 5.298054 6.558287 6.571391 5.325589 4.344669 7.576122 7.591573 2.839021 7.101972 7.083612 2.449452 2.447214 1.414206 1.416714 0.000000 3.841692 2.175603 3.457248 2.167578 1.096119 2.704962 3.891279 3.416009 2.746199 4.765940 2.755666 2.743904 3.808197 3.792487 4.612305 4.607998 0.000000 5.066395 3.429280 2.167743 3.447188 3.891719 4.716676 1.096557 2.170283 5.946731 2.711358 4.727080 6.157403 7.202442 7.529508 8.402984 8.548313 4.987776 0.000000 6.171502 3.924586 3.458614 2.179285 3.420059 5.426480 2.173483 1.097318 6.318517 4.708134 2.765362 6.221247 7.626306 7.446951 8.648870 8.573010 4.329504 2.490559 0.000000 2.681433 2.848579 2.188634 4.954323 4.220790 2.860895 3.358673 4.579861 3.998845 1.104078 6.456043 4.588274 4.930564 5.854193 6.129714 6.526513 4.958558 3.612179 5.492794 0.000000 3.989773 3.482893 2.167128 4.881740 4.631388 4.106545 2.621787 4.029110 5.418346 1.104042 6.371296 5.906689 6.467439 7.255454 7.720154 8.066105 5.602090 2.339914 4.691250 1.793704 0.000000 2.639707 3.008943 2.170403 4.907980 4.307530 3.179083 3.180826 4.427569 4.632103 1.103895 6.393672 5.510252 5.421028 6.852425 6.781288 7.404420 5.102003 3.343164 5.283336 1.760819 1.795255 0.000000 6.544671 4.457614 4.901262 2.178360 3.210863 5.638900 4.264002 2.964949 6.100615 6.383301 1.106931 5.985640 7.147951 6.935247 7.949134 7.856518 3.395067 5.048739 2.984268 7.036425 6.807312 6.707989 0.000000 6.929150 4.584738 4.933609 2.181238 3.359354 5.857992 4.173993 2.809661 6.162047 6.422098 1.105456 5.679727 7.381418 6.549703 8.061057 7.694889 3.638348 4.898763 2.681822 6.938499 6.724740 7.014530 1.779512 0.000000 6.158462 4.097645 4.926759 2.180856 2.677097 5.047191 4.636810 3.467728 5.089922 6.428983 1.103612 4.685031 6.122828 5.427336 6.697194 6.391687 2.422951 5.596966 3.821391 6.823052 7.002683 6.875658 1.782325 1.786346 0.000000 3.993590 2.769473 3.794158 3.697359 2.714060 2.795501 4.501839 4.473362 2.182811 4.676913 4.493224 1.094911 3.444493 2.176219 3.923765 3.440577 2.571047 5.437289 5.397599 4.342857 5.435470 5.344839 5.454200 4.905140 4.190943 0.000000 2.519701 4.112604 5.185339 6.122852 4.723489 2.675467 6.470018 6.866088 2.165922 5.349955 7.051409 3.433915 1.095103 3.920934 2.187624 3.448421 4.335610 7.342838 7.951252 4.940118 6.443059 5.152792 7.515329 7.946325 6.698820 4.336107 0.000000 5.779702 5.143658 6.269809 5.852260 4.909618 4.741210 6.993759 6.825325 3.448821 7.025904 6.213333 2.176146 3.921769 1.095606 3.443497 2.179515 4.325193 7.928234 7.666615 6.508076 7.814495 7.617146 7.168327 6.544089 5.547104 2.503856 5.016318 0.000000 4.896813 5.988779 7.216279 7.626209 6.255113 4.686360 8.413920 8.597442 3.448712 7.515398 8.254316 3.924570 2.174268 3.442842 1.095535 2.181334 5.557778 9.358383 9.647740 6.948844 8.572408 7.506645 8.835683 9.051995 7.616194 5.019292 2.525104 4.348722 0.000000 6.122720 6.371260 7.629983 7.515724 6.323477 5.440371 8.615908 8.576659 3.934920 8.171469 7.907706 3.442194 3.439876 2.180231 2.182552 1.095900 5.552188 9.588723 9.527066 7.561920 9.119275 8.486541 8.688399 8.468539 7.136367 4.345207 4.356917 2.511094 2.513056 0.000000 C15H14O 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 0 196.15989999999994 AuxInfo=1/0/N:11,10,16,14,15,12,13,8,7,5,4,3,9,2,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s2;s3;s4s7;s6;s3;s4;s9;s9;s12;s13;s14s15;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8683576 0.3483199 0.2727083 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= 7750 NPrTT= 39718 LenC2= 7118 LenP2D= 23788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.92D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.071693443663 -654.164028440071 -0.092334996409 -654.221691550440 -0.057663110369 -653.655447808632 0.566243741808 -654.300441461972 -0.644993653340 -654.344337555120 -0.043896093149 -654.348021448289 -0.003683893168 -654.348215737404 -0.000194289116 -654.348258624245 -0.000042886841 -654.348380268853 -0.000121644608 -654.348378390743 0.000001878110 -654.348380719109 -0.000002328367 -654.348380696563 0.000000022547 -654.348380760884 -0.000000064322 -654.348380763782 -0.000000002898 -654.348380763842 -0.000000000060 -654.348380763815 0.000000000028 -654.348380763854 -0.000000000039 -654.348380764 18 6.509099771326e+02 -3.491240190373e+03 1.200943161080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208678. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 4.59D+02 1.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 1.50D+02 2.23D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 4.93D-01 5.96D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.66D-04 9.83D-04. 61 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 1.58D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 1.24D-12 9.34D-08. 3 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 7.58D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.784 3.692 169.716 -11.827 9.908 102.533 395.636 5.989 354.943 -37.413 47.133 192.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633S 2018-02-12T18:02:00.000+01:00 -18.74818 -9.98543 -9.92215 -9.92175 -9.91965 -9.91953 -9.91808 -9.91719 -9.91670 -9.91543 -9.91312 -9.91015 -9.90995 -9.90651 -9.89656 -9.88232 -0.94195 -0.78870 -0.78385 -0.71736 -0.70472 -0.68468 -0.67866 -0.65073 -0.60039 -0.58317 -0.55898 -0.55194 -0.52791 -0.49275 -0.46424 -0.43978 -0.42943 -0.41874 -0.40943 -0.39655 -0.38564 -0.38234 -0.37630 -0.36563 -0.36288 -0.35561 -0.35405 -0.34482 -0.32668 -0.32260 -0.31927 -0.31126 -0.30438 -0.30131 -0.29762 -0.23743 -0.23503 -0.23012 -0.21340 -0.19756 -0.09846 -0.05192 -0.04499 -0.03367 0.00393 0.08211 0.09038 0.09225 0.09835 0.10789 0.11676 0.12466 0.13050 0.13485 0.14348 0.14902 0.15035 0.15741 0.15815 0.16702 0.17507 0.17975 0.18285 0.19811 0.20227 0.21315 0.21851 0.23229 0.24167 0.25009 0.25268 0.25660 0.26116 0.26521 0.27343 0.28287 0.28610 0.30155 0.31266 0.32335 0.32457 0.32868 0.33840 0.34695 0.36011 0.36135 0.36446 0.37383 0.37832 0.38359 0.38703 0.39387 0.39876 0.40358 0.40776 0.41650 0.41918 0.42400 0.43314 0.43678 0.44426 0.44556 0.46613 0.47824 0.50123 0.51211 0.51628 0.52195 0.55957 0.57583 0.58621 0.58803 0.60835 0.62095 0.63257 0.64748 0.65382 0.66264 0.68043 0.71599 0.73005 0.75673 0.77937 0.79345 0.85933 0.86560 0.88788 0.89697 0.90299 0.91966 0.93755 0.95258 0.96193 0.97864 0.98694 1.01396 1.04034 1.05149 1.06777 1.08153 1.09470 1.10515 1.11210 1.12337 1.13447 1.16805 1.18342 1.22062 1.25464 1.27055 1.31916 1.34008 1.34831 1.45471 1.48440 1.68971 22.27456 22.40922 22.51671 22.54664 22.55715 22.58414 22.61637 22.62930 22.64913 22.66128 22.67599 22.69650 22.71161 22.76694 22.79999 41.55854 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 O C C C C 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 -0.224549 0.190037 0.305645 0.450636 -0.562032 -0.004625 -0.404207 -0.369386 0.295012 -0.796380 -0.814783 -0.358807 -0.367698 -0.238275 -0.232317 -0.231754 0.269652 0.232728 0.232191 0.233181 0.210153 0.262027 0.236369 0.226238 0.226835 0.266205 0.272697 0.230839 0.232051 0.232316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.224549 0.190037 0.305645 0.450636 -0.292380 -0.004625 -0.171479 -0.137195 0.295012 -0.091018 -0.125340 -0.092602 -0.095001 -0.007436 -0.000266 0.000562 0.00000 -1.15764294e-01 1.23995023e+00 4.57518086e-01 2.24784103e+02 3.69185880e+00 1.69715956e+02 -1.18274034e+01 9.90783945e+00 1.02533180e+02 -7.2481 -2.1567 -0.0003 -0.0002 0.0004 5.6257 24.1780 38.1216 58.5292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1337 38.1130 58.5191 74.4733 115.9742 132.6542 137.6162 190.6848 226.9655 247.2617 308.3417 316.6776 361.0215 404.3981 411.5171 432.9768 444.2469 461.7847 502.6310 571.3779 613.9227 648.6004 684.9921 695.8179 704.0275 742.8350 754.3594 807.3895 830.9780 845.3774 862.2576 913.9484 941.4424 951.2013 966.8675 989.1604 990.5583 997.0033 1004.9539 1012.9744 1026.0514 1043.7612 1050.1049 1083.1292 1114.3098 1164.2887 1173.5207 1186.8524 1214.6232 1223.9514 1281.6000 1288.0468 1317.7021 1367.6863 1383.8755 1390.9904 1398.6735 1404.2552 1433.0013 1455.1209 1467.1523 1471.1687 1474.5079 1478.5837 1491.4930 1540.4258 1574.9773 1588.0869 1607.3823 1618.2791 2976.4939 2990.6449 3055.9016 3078.2652 3084.2495 3087.8108 3114.9466 3127.1915 3130.5436 3137.7947 3140.1721 3149.7987 3158.6097 3168.5968 1.0369 4.7638 3.6616 4.4697 2.4362 3.7726 1.2406 4.3261 4.7163 3.9579 3.4696 3.2465 6.5850 2.9050 3.3572 3.9262 3.3798 4.6702 3.3026 4.4538 6.4356 6.1559 4.3719 5.9526 1.7217 2.5199 3.6210 2.4705 1.4178 5.6163 1.2509 1.4043 2.0033 1.6893 1.3580 5.8688 1.3953 1.8874 1.3368 1.3686 2.1931 1.5705 1.5434 1.5852 2.7853 1.3701 1.0577 1.1257 5.4710 1.7550 4.1790 1.4259 1.3568 6.7617 8.8389 2.9555 1.2260 1.2130 2.2614 1.0663 1.0980 1.0536 2.0793 1.1462 3.1318 7.8778 5.7719 6.3295 6.0795 6.2229 1.0376 1.0364 1.0969 1.0966 1.0992 1.1009 1.0871 1.0851 1.0911 1.0883 1.0966 1.0924 1.0959 1.1011 0.0004 0.0041 0.0074 0.0146 0.0193 0.0391 0.0138 0.0927 0.1431 0.1426 0.1944 0.1918 0.5057 0.2799 0.3350 0.4337 0.3930 0.5868 0.4916 0.8567 1.4291 1.5258 1.2086 1.6980 0.5028 0.8193 1.2140 0.9489 0.5768 2.3648 0.5479 0.6911 1.0461 0.9005 0.7480 3.3832 0.8066 1.1054 0.7955 0.8274 1.3603 1.0081 1.0028 1.0957 2.0377 1.0942 0.8582 0.9343 4.7555 1.5490 4.0441 1.3938 1.3881 7.4521 9.9734 3.3692 1.4131 1.4093 2.7361 1.3302 1.3926 1.3435 2.6635 1.4764 4.1048 11.0138 8.4356 9.4052 9.2545 9.6018 5.4163 5.4613 6.0352 6.1220 6.1604 6.1843 6.2150 6.2523 6.3002 6.3132 6.3708 6.3858 6.4420 6.5136 0.4269 2.4461 0.0660 0.5782 3.7003 0.6215 0.3056 1.1478 1.6400 0.2264 5.3411 1.2847 4.2347 0.1623 1.1494 2.4435 2.9641 0.4215 10.9147 9.8497 0.2300 26.7161 0.6462 0.8527 60.7532 34.8498 11.1092 9.7665 29.7626 29.9992 2.3491 7.5645 19.1498 12.3674 0.1209 1.6251 2.0037 4.2391 1.0584 0.9947 3.4719 4.0747 19.0606 10.7504 5.0725 3.6238 0.5374 24.6768 19.8400 29.7993 225.8520 14.3412 13.4197 23.4546 2.4821 8.2558 8.3170 22.8253 14.2387 16.2572 2.2738 12.1174 0.7979 18.7516 26.7247 159.0981 17.6032 10.8709 12.9044 2.4091 36.0397 25.2059 19.6570 11.2862 16.2992 27.4524 11.2806 0.5164 18.7571 8.1472 25.9344 16.8988 19.9548 22.4779 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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