Gaussian 09 GINC-KIMIK2020 CBGUSER 000219167 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:8,9,4,5,19,16,17,18,14,15,12,13,10,11,7,6,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28032.inp" -scrdir="/scratch/" chk=000219167.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219167 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 16 12 12 12 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 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 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 0 0 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 33 3 4 5 6 7 20 8 21 22 9 23 24 10 11 12 13 25 26 27 28 29 30 14 31 15 32 17 34 18 35 16 36 16 37 38 19 39 19 40 41 1.4318 0.9819 1.5737 1.5502 1.554 1.5281 1.5152 1.1208 1.5261 1.1077 1.1109 1.526 1.1131 1.1076 1.4055 1.4052 1.4014 1.4034 1.0974 1.0962 1.0955 1.0956 1.0967 1.0976 1.3966 1.0919 1.3974 1.0918 1.3979 1.09 1.3972 1.0886 1.3981 1.0888 1.3972 1.0889 1.0875 1.398 1.0888 1.3988 1.0887 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 8 8 21 2 2 2 9 9 23 2 2 10 3 3 12 4 4 4 25 25 26 5 5 5 28 28 29 6 6 14 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 33 4 5 6 5 6 6 2 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 11 11 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 17 34 34 18 35 35 16 36 36 16 37 37 15 38 38 19 39 39 19 40 40 18 41 41 111.2769 108.4688 107.5083 108.7978 110.3983 111.5551 109.9986 110.4076 110.8105 100.7943 114.2707 109.101 110.6212 113.7492 109.265 109.476 109.4254 109.189 105.4007 114.919 108.3234 108.8248 108.4738 109.5458 106.412 120.9373 120.8115 118.2193 121.3239 119.2277 119.4407 111.7172 111.8389 111.0138 107.0591 107.5125 107.46 112.2003 110.5876 111.6404 107.304 107.8233 107.0397 120.9125 119.884 119.2022 120.9118 120.0871 119.0011 120.2442 120.0206 119.735 120.1986 120.1814 119.6193 120.2836 119.7478 119.9685 120.2744 119.7236 120.002 119.3887 120.2887 120.3226 120.1636 119.802 120.0343 120.1723 119.8696 119.9576 119.7796 120.1268 120.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 33 33 33 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 1 1 2 2 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 6 6 31 31 6 6 32 32 7 7 34 34 7 7 35 35 10 10 36 36 11 11 37 37 12 12 39 39 13 13 40 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 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 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 2 7 20 1 7 20 1 7 20 1 7 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 11 10 11 10 11 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 17 34 17 34 18 35 18 35 16 36 16 36 16 37 16 37 19 39 19 39 19 40 19 40 15 38 15 38 14 38 14 38 18 41 18 41 17 41 17 41 67.573 -60.0591 -177.1895 179.1151 -55.1822 69.2195 59.7297 -174.5676 -50.1659 -59.361 66.3417 -169.2566 -176.0718 -53.4778 61.483 -58.5169 64.0772 179.038 64.1129 -173.2931 -58.3322 65.9428 -55.5182 -170.818 -52.2024 -173.6635 71.0368 -175.7386 62.8003 -52.4995 -91.2786 86.6306 28.3423 -153.7485 151.2008 -30.8901 42.9154 -136.0626 -82.5756 98.4464 153.837 -25.141 -53.4538 66.5334 -173.4525 -175.9596 -55.9724 64.0417 69.1493 -170.8636 -50.8495 64.3799 -175.8536 -56.7894 -174.2409 -54.4744 64.5898 -58.4736 61.2929 -179.6429 179.0634 -0.5235 1.1013 -178.4855 -179.026 0.9979 -1.0613 178.9626 -179.1972 0.9872 -0.2212 179.9632 179.3813 -0.3319 0.3837 -179.3294 -0.4491 179.6292 179.1405 -0.7812 0.3688 -179.5722 -179.6548 0.4042 -0.0555 179.9021 179.7606 -0.2818 -0.2701 -179.995 179.4446 -0.2803 -0.2698 179.7834 179.6517 -0.2951 0.3095 -179.7437 -179.7497 0.1971 0.1714 179.9691 -179.7861 0.0116 -0.0087 -179.8065 179.7159 -0.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11726 LenP2D= 38531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.63D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00285 0.00429 0.00495 0.00647 0.00871 0.00914 0.01119 0.01456 0.01600 0.02019 0.02064 0.02077 0.02088 0.02093 0.02103 0.02108 0.02110 0.02114 0.02116 0.02119 0.02122 0.02123 0.02126 0.02129 0.02190 0.03415 0.03797 0.04573 0.04715 0.04750 0.04822 0.05299 0.05406 0.05507 0.05615 0.05686 0.07039 0.07481 0.08568 0.08807 0.09104 0.12558 0.12864 0.15176 0.15295 0.15954 0.15982 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16031 0.16041 0.16064 0.16154 0.16233 0.18936 0.20069 0.21906 0.21979 0.21999 0.22003 0.22020 0.23124 0.23438 0.24006 0.24794 0.25533 0.27306 0.27997 0.28729 0.29739 0.30160 0.30272 0.31279 0.31562 0.31997 0.32498 0.32723 0.32903 0.33038 0.34014 0.34030 0.34096 0.34154 0.34224 0.34375 0.34842 0.34928 0.34942 0.34948 0.34954 0.34962 0.34986 0.35041 0.35091 0.35428 0.37737 0.41560 0.41624 0.41822 0.42164 0.45005 0.45375 0.45553 0.45829 0.45918 0.46085 0.46157 0.47849 0.51951 RFO step: Lambda=-5.91109473D-07. 1 2 3 0.00222620 0.00000209 0.00000000 0.00000129 0.00000018 0.00000018 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 R35 R36 R37 R38 R39 R40 R41 R42 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 A67 A68 A69 A70 A71 A72 A73 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.78294 1.87753 3.02506 2.94837 2.96897 2.92854 2.89052 2.08645 2.91922 2.09269 2.08799 2.91940 2.08908 2.09243 2.68903 2.69285 2.67994 2.68069 2.08717 2.08774 2.08941 2.08749 2.08928 2.08917 2.66720 2.06708 2.67329 2.06716 2.66928 2.07020 2.66967 2.07385 2.67127 2.07118 2.66837 2.07141 2.07053 2.67229 2.07114 2.67180 2.07102 2.07081 1.89389 1.90178 1.86675 1.89010 1.92410 1.95339 1.92519 1.93083 1.94911 1.80010 2.02508 1.85950 1.88215 2.00648 1.88931 1.91905 1.90282 1.90613 1.83181 2.03311 1.88848 1.89310 1.87667 1.90028 1.86544 2.12162 2.11654 2.04374 2.12887 2.08807 2.06569 1.94559 1.95334 1.92585 1.87839 1.88079 1.87680 1.96444 1.91191 1.95976 1.87404 1.88393 1.86518 2.12212 2.09310 2.06796 2.12061 2.09531 2.06681 2.10772 2.09814 2.07727 2.11361 2.08353 2.08597 2.10242 2.08527 2.09549 2.10106 2.08589 2.09623 2.07639 2.10349 2.10329 2.10070 2.08836 2.09410 2.09459 2.09260 2.09593 2.08392 2.09942 2.09977 0.97316 -1.31072 2.95576 -3.13026 -0.88685 1.20833 1.07318 -2.96660 -0.87142 -1.00160 1.24181 -2.94620 -3.08834 -0.95647 1.03546 -1.04471 1.08716 3.07909 1.10498 -3.04633 -1.05441 1.24715 -0.86819 -2.88581 -0.81810 -2.93345 1.33212 -2.98416 1.18368 -0.83393 -1.56566 1.52010 0.53104 -2.66638 2.68011 -0.51731 0.73020 -2.37506 -1.50425 1.67367 2.69604 -0.40922 -1.03390 1.07090 -3.12307 3.12473 -1.05366 1.03556 1.13232 -3.04606 -0.95684 1.11956 -3.08012 -1.01067 -3.04205 -0.95853 1.11092 -1.02695 1.05657 3.12602 3.09625 -0.04012 0.00826 -3.12811 -3.09260 0.08195 -0.00444 -3.11308 -3.12120 0.00928 -0.01549 3.11499 3.12442 -0.00371 0.01785 -3.11028 -0.00863 3.13665 3.12782 -0.01009 0.00095 -3.13702 3.11011 -0.02786 0.00322 3.13803 -3.12739 0.00741 -0.00786 -3.13725 3.12025 -0.00914 0.00479 -3.14159 -3.14051 -0.00371 -0.00102 -3.13783 3.13693 0.00012 0.00709 3.13546 -3.12769 0.00068 -0.00480 -3.13316 3.12457 -0.00380 -0.00002 0.00015 0.00006 -0.00005 -0.00007 -0.00003 0.00005 0.00000 0.00002 0.00003 -0.00005 0.00006 0.00000 -0.00001 0.00003 -0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00006 -0.00005 -0.00004 0.00012 -0.00008 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00007 0.00000 0.00003 0.00004 0.00000 0.00001 0.00019 -0.00020 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 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0.00022 -0.00090 -0.00145 0.00027 -0.00029 0.00009 -0.00047 -0.00070 -0.00032 -0.00019 0.00019 -0.00034 0.00004 0.00121 0.00137 0.00128 0.00191 0.00207 0.00198 0.00177 0.00193 0.00184 0.00087 0.00100 0.00094 0.00082 0.00095 0.00089 0.00123 0.00135 0.00129 -0.00064 -0.00098 -0.00009 -0.00043 0.00058 0.00080 0.00006 0.00029 0.00025 0.00050 -0.00012 0.00013 -0.00022 -0.00010 0.00014 0.00026 -0.00003 0.00012 0.00031 0.00046 0.00007 -0.00004 -0.00015 -0.00027 0.00003 -0.00002 -0.00022 -0.00028 -0.00007 -0.00016 -0.00019 -0.00028 0.00016 0.00015 0.00001 0.00000 -0.00018 -0.00017 -0.00007 -0.00005 0.00005 -0.00004 0.00010 0.00001 -0.00003 0.00006 0.00006 0.00015 -0.00025 0.00025 0.00015 -0.00017 -0.00026 -0.00007 0.00020 -0.00001 0.00002 0.00013 -0.00015 0.00018 0.00001 -0.00002 0.00007 -0.00023 0.00002 -0.00005 -0.00001 -0.00001 0.00013 0.00007 0.00011 0.00010 -0.00003 -0.00002 0.00003 0.00013 -0.00001 0.00012 -0.00007 0.00009 0.00007 0.00003 -0.00004 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00060 0.00053 -0.00020 -0.00039 -0.00013 0.00096 -0.00081 -0.00022 0.00023 0.00029 0.00005 -0.00008 -0.00026 -0.00029 -0.00041 0.00046 -0.00029 0.00042 0.00014 -0.00038 -0.00014 0.00002 0.00026 -0.00012 0.00043 0.00062 -0.00068 0.00005 0.00002 0.00009 -0.00012 -0.00004 -0.00019 -0.00024 0.00033 0.00007 0.00010 0.00018 -0.00020 -0.00013 0.00012 -0.00002 0.00006 -0.00010 0.00026 -0.00016 0.00006 -0.00023 0.00016 0.00012 0.00008 -0.00020 0.00006 -0.00002 -0.00004 0.00008 -0.00015 0.00007 -0.00002 -0.00013 0.00015 -0.00006 0.00003 0.00003 -0.00006 0.00000 0.00005 0.00004 -0.00006 0.00002 -0.00003 0.00004 -0.00001 0.00268 0.00260 0.00264 0.00028 0.00045 0.00010 0.00027 0.00043 0.00008 0.00154 0.00171 0.00136 -0.00034 -0.00122 -0.00104 -0.00034 -0.00123 -0.00105 -0.00081 -0.00170 -0.00152 0.00210 0.00212 0.00168 0.00165 0.00168 0.00123 0.00108 0.00111 0.00066 -0.00115 -0.00155 -0.00015 -0.00055 -0.00023 -0.00063 0.00046 0.00082 0.00052 0.00087 0.00077 0.00113 0.00148 0.00174 0.00158 0.00244 0.00270 0.00254 0.00220 0.00246 0.00231 0.00066 0.00079 0.00065 0.00043 0.00056 0.00042 0.00101 0.00114 0.00099 -0.00081 -0.00113 -0.00041 -0.00072 0.00074 0.00123 0.00038 0.00087 0.00032 0.00070 -0.00003 0.00036 -0.00020 -0.00013 0.00014 0.00021 0.00007 0.00026 0.00038 0.00057 -0.00002 -0.00009 -0.00050 -0.00057 -0.00007 -0.00007 -0.00045 -0.00046 -0.00015 -0.00020 -0.00022 -0.00028 0.00031 0.00012 0.00012 -0.00007 -0.00034 -0.00015 -0.00026 -0.00007 0.00006 -0.00002 0.00007 -0.00002 0.00005 0.00013 0.00010 0.00018 2.78269 1.87779 3.02521 2.94820 2.96871 2.92846 2.89071 2.08644 2.91924 2.09281 2.08784 2.91958 2.08909 2.09241 2.68910 2.69262 2.67996 2.68065 2.08717 2.08774 2.08954 2.08756 2.08939 2.08927 2.66717 2.06706 2.67332 2.06729 2.66927 2.07032 2.66959 2.07394 2.67134 2.07121 2.66833 2.07144 2.07054 2.67226 2.07115 2.67182 2.07104 2.07083 1.89329 1.90232 1.86654 1.88971 1.92397 1.95435 1.92438 1.93060 1.94934 1.80038 2.02513 1.85942 1.88189 2.00619 1.88890 1.91951 1.90253 1.90656 1.83195 2.03273 1.88834 1.89312 1.87693 1.90016 1.86587 2.12224 2.11586 2.04379 2.12889 2.08816 2.06557 1.94554 1.95315 1.92561 1.87872 1.88085 1.87691 1.96462 1.91171 1.95963 1.87415 1.88391 1.86524 2.12201 2.09336 2.06781 2.12067 2.09508 2.06697 2.10784 2.09823 2.07707 2.11366 2.08350 2.08594 2.10250 2.08512 2.09556 2.10105 2.08576 2.09638 2.07632 2.10353 2.10333 2.10065 2.08836 2.09416 2.09463 2.09254 2.09595 2.08389 2.09946 2.09976 0.97584 -1.30812 2.95839 -3.12998 -0.88640 1.20842 1.07344 -2.96617 -0.87134 -1.00006 1.24352 -2.94484 -3.08867 -0.95769 1.03441 -1.04505 1.08593 3.07804 1.10417 -3.04803 -1.05593 1.24925 -0.86607 -2.88413 -0.81645 -2.93177 1.33335 -2.98308 1.18479 -0.83327 -1.56682 1.51855 0.53089 -2.66693 2.67988 -0.51794 0.73066 -2.37425 -1.50373 1.67455 2.69682 -0.40809 -1.03242 1.07263 -3.12149 3.12716 -1.05096 1.03810 1.13453 -3.04360 -0.95454 1.12022 -3.07933 -1.01002 -3.04162 -0.95797 1.11133 -1.02594 1.05771 3.12701 3.09544 -0.04125 0.00785 -3.12883 -3.09185 0.08318 -0.00406 -3.11221 -3.12089 0.00999 -0.01553 3.11535 3.12422 -0.00384 0.01799 -3.11007 -0.00857 3.13691 3.12819 -0.00952 0.00093 -3.13711 3.10961 -0.02843 0.00316 3.13795 -3.12784 0.00695 -0.00801 -3.13745 3.12003 -0.00942 0.00510 -3.14147 -3.14040 -0.00378 -0.00136 -3.13798 3.13666 0.00004 0.00715 3.13544 -3.12762 0.00066 -0.00475 -3.13304 3.12467 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000034 0.008261 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.728723e-07 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 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 33 3 4 5 6 7 20 8 21 22 9 23 24 10 11 12 13 25 26 27 28 29 30 14 31 15 32 17 34 18 35 16 36 16 37 38 19 39 19 40 41 1.4727 0.9935 1.6008 1.5602 1.5711 1.5497 1.5296 1.1041 1.5448 1.1074 1.1049 1.5449 1.1055 1.1073 1.423 1.425 1.4182 1.4186 1.1045 1.1048 1.1057 1.1047 1.1056 1.1055 1.4114 1.0939 1.4146 1.0939 1.4125 1.0955 1.4127 1.0974 1.4136 1.096 1.412 1.0961 1.0957 1.4141 1.096 1.4139 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 8 8 21 2 2 2 9 9 23 2 2 10 3 3 12 4 4 4 25 25 26 5 5 5 28 28 29 6 6 14 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 33 4 5 6 5 6 6 2 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 11 11 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 17 34 34 18 35 35 16 36 36 16 37 37 15 38 38 19 39 39 19 40 40 18 41 41 108.512 108.9641 106.9568 108.2948 110.2428 111.9209 110.3053 110.6283 111.6758 103.1379 116.0283 106.5416 107.839 114.963 108.2496 109.9536 109.0238 109.2135 104.9548 116.4887 108.2019 108.4664 107.5253 108.8782 106.8819 121.5601 121.269 117.0979 121.9755 119.6375 118.3552 111.4738 111.9181 110.3432 107.6238 107.7612 107.533 112.554 109.5443 112.2862 107.3744 107.9414 106.8672 121.5882 119.9256 118.4855 121.502 120.0525 118.4194 120.7635 120.2146 119.0188 121.1008 119.3773 119.5175 120.4599 119.477 120.0627 120.3819 119.5125 120.1052 118.9682 120.5214 120.5098 120.3615 119.6542 119.9832 120.0113 119.8971 120.088 119.3996 120.2881 120.3079 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 33 33 33 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 1 1 2 2 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 6 6 31 31 6 6 32 32 7 7 34 34 7 7 35 35 10 10 36 36 11 11 37 37 12 12 39 39 13 13 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 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 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 2 7 20 1 7 20 1 7 20 1 7 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 11 10 11 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178.7772 -0.5237 0.2743 -179.9999 -179.9382 -0.2124 -0.0585 -179.7844 179.7326 0.0067 0.4063 179.6486 -179.2034 0.0389 -0.275 -179.5171 179.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 232.1919999999999 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6.259542 4.535320 4.654264 5.539109 6.305109 7.204141 7.054630 6.743286 6.966166 5.002663 2.475387 3.920452 4.811172 7.969457 4.344069 0.000000 5.970975 5.517838 6.168774 6.289262 6.255804 3.969075 6.322361 6.380999 7.780776 3.446694 3.447758 5.610740 7.558344 2.184459 2.182955 1.095677 6.318893 8.101865 7.552789 7.228343 7.346098 6.172387 6.199894 5.984615 5.499711 6.854208 7.175416 8.140780 8.331545 8.269631 4.334141 4.334536 5.043529 4.756111 8.266276 2.519079 2.518117 0.000000 5.000923 5.548755 4.751150 5.851859 6.993527 5.186889 3.449172 7.027069 7.889823 4.574886 5.912982 2.174475 3.910608 4.817673 6.102387 5.604541 1.096000 3.436678 2.179453 5.536747 6.328724 5.048730 7.049111 7.619098 6.905984 7.910663 7.425405 8.194115 8.859400 7.592114 4.327154 6.648031 4.717153 2.486222 5.007799 4.780725 6.922350 6.124144 0.000000 5.778305 5.610444 4.725817 5.076775 6.847098 6.337372 3.454212 6.350183 6.889505 6.115894 7.562812 3.918043 2.177226 7.157843 8.430143 8.259312 3.437349 1.095937 2.180296 4.695027 4.788266 4.316728 7.284526 7.668958 6.861194 7.147400 6.286643 6.812502 7.938852 6.293069 5.352663 8.023835 6.202456 5.013272 2.499703 7.281191 9.403189 9.125767 4.346202 0.000000 6.177085 6.364215 5.477630 6.147335 7.818246 6.515142 3.948499 7.366654 8.307006 5.936063 7.571082 3.445844 3.442895 6.542492 8.056634 7.598248 2.182581 2.182561 1.095826 5.890570 6.281622 5.205382 8.093817 8.549022 7.525246 8.303753 7.446099 8.387078 9.362357 7.839066 5.280169 8.233784 6.252846 4.339855 4.345535 6.426610 8.987440 8.242315 2.514517 2.516291 0.000000 0.4584963 0.3359835 0.2557830 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= 228 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11689 LenP2D= 38209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -772.889526157143 -773.017150504292 -0.127624347148 -773.253959187218 -0.236808682926 -773.258608477468 -0.004649290249 -773.263503653054 -0.004895175587 -773.263726451554 -0.000222798500 -773.263746844344 -0.000020392790 -773.263752002049 -0.000005157705 -773.263455408352 0.000296593697 -773.263456082894 -0.000000674542 -773.263455948138 0.000000134756 -773.263456205429 -0.000000257291 -773.263456210893 -0.000000005464 -773.263456211662 -0.000000000769 -773.263456211751 -0.000000000089 -773.263456211784 -0.000000000033 -773.263456212 16 7.699498921483e+02 -4.744163020347e+03 1.727414197287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77408104e-02 -3.75302724e-01 -5.97475715e-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 36 37 38 39 40 41 8 6 6 6 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 1 1 1 1 1 1 1 1 -0.004792567 0.001426087 0.028040008 0.000133964 0.006595437 -0.003931148 0.004861553 0.009968337 -0.001835930 0.007073615 -0.001398584 -0.001411237 -0.005787842 -0.003649601 0.006575968 0.002703538 0.009310896 -0.002466213 -0.005453165 0.012537190 -0.000246106 -0.003938715 0.000355334 -0.003356359 -0.000675261 0.003791037 0.000821287 0.004440039 0.000279374 -0.007212511 -0.003561413 0.004896723 0.008958543 -0.003480094 -0.003463630 0.004230808 0.000751568 0.003078212 -0.001114823 0.003924581 -0.005538145 -0.007261096 -0.006039732 -0.004238124 0.007532142 -0.002833558 -0.010067507 0.000415344 0.000159478 -0.009652486 0.002731374 0.007261037 0.005724507 -0.005682736 0.008628581 -0.004437347 -0.003827137 0.000964783 -0.009976038 -0.009147655 0.000480381 -0.000757880 0.000249610 -0.001930734 0.004355805 0.001114033 0.001308971 0.003644894 -0.004835009 0.000150157 -0.000349755 0.000264456 -0.001317353 -0.004422551 -0.000197837 -0.003848595 0.004223305 0.000911487 0.002000751 0.001682832 -0.006087835 0.000241412 0.002405096 -0.005643589 -0.004155367 0.002615629 0.002618185 0.002938175 0.002655690 0.002429182 -0.000183994 -0.001284540 -0.001088882 -0.001760848 -0.000080304 -0.000231161 -0.002105610 -0.007109856 -0.000667574 -0.000961409 -0.003589417 0.002013861 -0.001457404 0.005271807 -0.000061601 0.001922659 -0.003080068 -0.003333973 -0.002990916 -0.001631095 0.003662910 -0.001641707 -0.005523457 0.000180029 0.000743086 -0.004698171 0.000909617 0.003686451 0.002524553 -0.002435437 0.004541502 -0.002394189 -0.001582994 0.028040008 0.004992171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.272417041859 -773.272515797788 -0.000098755930 -773.272514389434 0.000001408354 -773.272310896823 0.000203492611 -773.272311000065 -0.000000103242 -773.272311226324 -0.000000226258 -773.272311469714 -0.000000243391 -773.272311478034 -0.000000008320 -773.272311478858 -0.000000000824 -773.272311478925 -0.000000000068 -773.272311478954 -0.000000000029 -773.272311479 11 7.690858775889e+02 -4.693970461139e+03 1.702833234957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752896 -9.951691 -9.921296 -9.917122 -9.911146 -9.909687 -9.909011 -9.908424 -9.906348 -9.905487 -9.904944 -9.904791 -9.904629 -9.903899 -9.903157 -9.891757 -9.888906 -9.882472 -9.879742 -0.923465 -0.783915 -0.774438 -0.742584 -0.688988 -0.679167 -0.676728 -0.672283 -0.667376 -0.630016 -0.586535 -0.562204 -0.547785 -0.540522 -0.536292 -0.526599 -0.489033 -0.468503 -0.460162 -0.431979 -0.423131 -0.416989 -0.409045 -0.402793 -0.396387 -0.389444 -0.377452 -0.374218 -0.371693 -0.358215 -0.351626 -0.346682 -0.332005 -0.330289 -0.323572 -0.320969 -0.315146 -0.311543 -0.306545 -0.300287 -0.296439 -0.291783 -0.279189 -0.271170 -0.260317 -0.231406 -0.229046 -0.224249 -0.215499 -0.210670 -0.045109 -0.043660 -0.036461 -0.032522 0.053209 0.074415 0.084262 0.087347 0.087908 0.095960 0.106766 0.114324 0.117658 0.124062 0.125299 0.130272 0.133075 0.136227 0.141618 0.145404 0.146421 0.153928 0.154790 0.162726 0.164935 0.171907 0.180073 0.183037 0.186688 0.200074 0.200703 0.209268 0.211447 0.216669 0.225156 0.231702 0.234227 0.236119 0.246131 0.258131 0.267033 0.273329 0.278579 0.286247 0.294764 0.295954 0.303774 0.305970 0.316455 0.322589 0.325483 0.329874 0.344425 0.348698 0.352614 0.358361 0.361614 0.362521 0.369357 0.377570 0.383238 0.390884 0.392379 0.395061 0.405195 0.408224 0.411451 0.417406 0.422497 0.433051 0.441628 0.445163 0.448407 0.458302 0.466841 0.470284 0.479955 0.483481 0.503363 0.505291 0.521162 0.531505 0.544090 0.555921 0.578821 0.595606 0.603694 0.613733 0.615011 0.620251 0.629751 0.634924 0.651723 0.654340 0.663014 0.676513 0.689453 0.706698 0.713251 0.723403 0.748236 0.782113 0.825900 0.837864 0.863718 0.882481 0.907255 0.916390 0.922143 0.925388 0.940661 0.948021 0.966466 0.979571 0.990151 1.006405 1.023572 1.028658 1.036589 1.057660 1.067099 1.083874 1.105637 1.120811 1.127096 1.132285 1.141855 1.154063 1.170405 1.182218 1.188964 1.201474 1.210863 1.240117 1.263096 1.278346 1.327334 1.344658 1.353113 1.369808 1.409022 1.465817 1.491618 1.513070 1.543944 1.753048 22.317947 22.364422 22.527203 22.553861 22.562314 22.570256 22.597222 22.599422 22.633497 22.656396 22.671339 22.681170 22.687829 22.693571 22.705045 22.746886 22.790824 22.793799 41.544810 29.117703 15.958384 15.959142 15.954915 15.954178 15.955342 15.955825 15.955570 15.954139 15.955725 15.955736 15.953898 15.956103 15.954602 15.954402 15.957106 15.957321 15.956988 15.957047 2.492919 1.475533 1.499158 1.417101 1.583103 1.529014 1.543795 1.595107 1.472488 1.540796 1.509371 1.339973 1.420423 1.474028 1.467428 1.495544 1.302558 1.034013 1.172938 1.256304 1.185051 1.274748 1.228371 1.326010 1.242638 1.200313 1.197479 1.181597 1.174378 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85943 0.94504 0.92302 1.30060 1.08159 1.05359 0.48763 0.28160 0.35923 1.17441 0.81384 0.72103 0.57440 0.84513 0.84984 0.86387 -0.03716 -0.06711 -0.02143 1.17446 0.81379 0.73151 0.69567 0.87831 0.92732 0.73076 0.08389 0.27641 0.08138 1.17427 0.81416 0.71915 0.68219 0.89121 0.91943 0.85233 0.13665 0.19296 0.09237 1.17428 0.81417 0.72031 0.65834 0.88248 0.85156 0.92547 0.16563 0.05342 0.17524 1.17442 0.81384 0.74814 0.46562 0.81973 0.89860 0.85298 0.02049 -0.10552 -0.06046 1.17439 0.81387 0.75431 0.40393 0.87436 0.90568 0.80427 -0.08269 -0.28091 0.09128 1.17423 0.81433 0.72086 0.71089 0.88890 0.92653 0.89329 0.17229 0.24699 0.18421 1.17423 0.81431 0.72096 0.71235 0.91700 0.86919 0.92072 0.23968 0.14949 0.23444 1.17438 0.81394 0.75245 0.55544 0.83035 0.91353 0.87101 0.21605 0.02420 0.22755 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0.25688 0.51579 0.25394 0.51635 0.25772 0.51631 0.25880 0.51599 0.25613 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 36 37 38 39 40 41 O C C C 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 H H H H H H H H -0.424109 0.283186 -0.393501 -0.474721 -0.420894 0.372152 0.541493 -0.732500 -0.752364 -0.378915 -0.441751 -0.379366 -0.434306 -0.265973 -0.259659 -0.244304 -0.247178 -0.241206 -0.246876 0.235613 0.212461 0.223734 0.219751 0.220401 0.240420 0.224439 0.212400 0.223635 0.220539 0.219539 0.245264 0.263362 0.354978 0.231721 0.228599 0.228063 0.226923 0.230266 0.225927 0.224886 0.227873 0.00000 -1.93611015e-01 -3.18525982e-01 -6.80192059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4921 -0.8096 -1.7289 1.9715 -111.1661 -104.5870 -120.0225 0.0002 -8.4332 -4.5652 0.7591 7.3382 -8.0973 0.0002 -8.4332 -4.5652 37.5704 -51.5792 -11.4908 3.3739 -16.9013 -2.0265 -8.4016 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-0.000005317 0.000001176 0.000007939 0.000001904 -0.000020078 -0.000028341 0.000047485 0.000017519 -0.000013391 0.000060066 0.000010779 0.000035063 -0.000010832 0.000005900 0.000020533 0.000015770 -0.000021832 0.000017107 0.000001370 0.000005816 0.000034799 0.000015591 0.000016174 0.000030885 0.000003494 -0.000021910 0.000008345 0.000006674 -0.000015361 -0.000024227 -0.000006565 0.000025050 0.000017363 -0.000007244 0.000008940 -0.000029181 -0.000029864 -0.000012636 -0.000043988 0.000058940 -0.000016520 -0.000023451 -0.000148806 -0.000046301 -0.000008472 -0.000036131 -0.000002369 -0.000001757 0.000022857 0.000004285 0.000016104 0.000005175 -0.000009380 -0.000002480 0.000012953 0.000013631 0.000005575 -0.000001176 0.000000458 0.000000818 0.000001145 0.000004420 -0.000004690 0.000005247 -0.000006873 0.000005623 0.000004885 -0.000000570 232.1919999999999 AuxInfo=1/0/N:8,9,4,5,19,16,17,18,14,15,12,13,10,11,7,6,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000219167 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:8,9,4,5,19,16,17,18,14,15,12,13,10,11,7,6,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13758.inp" -scrdir="/scratch/" chk=000219167-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 000219167 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 16 12 12 12 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 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 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 0 0 0 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 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 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| 0.000469 0.000095 0.066678 0.018567 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.301292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.7789934836 234 544 234 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:8,9,4,5,19,16,17,18,14,15,12,13,10,11,7,6,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.528310 0.000000 1.472667 1.600793 0.000000 3.878537 1.560210 2.572955 0.000000 2.970839 1.571113 2.549108 2.568838 0.000000 2.944535 1.549715 2.553745 2.577050 2.561222 0.000000 2.484434 2.655397 1.529596 3.037510 3.958494 3.218146 0.000000 5.139821 2.618200 3.994181 1.544784 3.107274 3.163482 4.527363 0.000000 3.819138 2.649564 3.216595 3.021150 1.544878 3.977729 4.552715 3.523236 0.000000 3.966281 2.595157 3.403589 2.969080 3.860649 1.422972 3.455596 3.384691 5.154714 0.000000 3.135715 2.593207 3.376454 3.867963 2.927417 1.424994 4.241691 4.271832 4.469547 2.429560 0.000000 2.974030 3.490660 2.578429 4.005384 4.875316 3.423873 1.418163 5.334389 5.737412 3.286327 4.262435 0.000000 3.677602 3.543905 2.549115 3.359327 4.756425 4.375375 1.418560 4.834715 4.962070 4.474755 5.533562 2.436064 0.000000 4.883033 3.899017 4.615589 4.359181 4.998505 2.474068 4.580176 4.565891 6.400648 1.411420 2.812191 4.041588 5.659725 0.000000 4.234851 3.900431 4.596652 5.019091 4.320769 2.477604 5.200138 5.262722 5.865510 2.813027 1.414646 4.868694 6.531161 2.434234 0.000000 5.004034 4.422217 5.117774 5.227469 5.195717 2.873405 5.351337 5.395017 6.711922 2.452165 2.452680 4.781549 6.594212 1.413574 1.412041 0.000000 4.331327 4.754909 3.874572 4.971122 6.203940 4.653642 2.460823 6.243220 6.975008 4.193033 5.540188 1.412521 2.814666 4.752584 5.975240 5.631969 0.000000 4.845500 4.795763 3.857986 4.466796 6.112103 5.395015 2.465454 5.821214 6.352522 5.180065 6.571780 2.822182 1.412727 6.190761 7.396652 7.238339 2.441654 0.000000 5.114948 5.299518 4.381866 5.169055 6.736172 5.514292 2.852680 6.460878 7.243722 5.063012 6.578589 2.452385 2.448033 5.797444 7.160490 6.821066 1.414115 1.413858 0.000000 2.031487 2.188148 1.104101 2.838451 2.638871 3.479695 2.143227 4.252726 2.734532 4.391480 4.253799 3.419348 2.616969 5.662751 5.557962 6.165220 4.575181 4.012820 4.818484 0.000000 4.107643 2.177782 2.730182 1.107403 2.800479 3.515854 3.218882 2.174383 2.662692 4.024517 4.719239 4.437986 3.175812 5.429122 5.966438 6.271907 5.344092 4.351916 5.314134 2.550682 0.000000 4.155167 2.198111 2.793861 1.104917 3.530190 2.828509 2.661235 2.174998 4.048331 2.726693 4.243100 3.446038 2.832096 4.076712 5.218544 5.161969 4.181488 3.691843 4.289279 3.221110 1.754620 0.000000 2.484330 2.185313 2.655059 3.505308 1.105496 2.843596 4.159125 4.162477 2.153446 4.255286 2.752209 4.937364 5.124301 5.235157 4.108191 5.187237 6.331629 6.480450 7.000215 2.783648 3.729500 4.344433 0.000000 3.874618 2.190092 3.502170 2.928953 1.107268 2.685840 4.807500 2.904135 2.172474 3.893586 2.854230 5.592251 5.629773 4.880673 4.102542 4.977777 6.899534 6.930912 7.488538 3.712591 3.352543 3.917985 1.777389 0.000000 5.353719 2.892985 4.367033 2.203505 3.495356 2.852916 4.830638 1.104485 4.266885 2.809185 3.854698 5.371019 5.338290 3.771226 4.608801 4.583854 6.260651 6.232426 6.651044 4.855263 3.104947 2.565764 4.428250 3.083764 0.000000 5.354575 2.915978 4.351026 2.209305 2.802564 3.591911 5.172878 1.104785 2.997371 4.127122 4.441223 6.078604 5.522970 5.255716 5.510941 5.868650 7.105295 6.635250 7.354563 4.450643 2.541525 3.107121 3.876462 2.387893 1.783065 0.000000 6.031791 3.564195 4.762619 2.190075 4.108816 4.146895 5.068007 1.105670 4.265545 4.130562 5.326496 5.895267 5.098687 5.264792 6.252977 6.236284 6.620965 5.920934 6.635270 4.922536 2.511645 2.484735 5.187318 3.950124 1.785342 1.782986 0.000000 4.641572 2.981982 3.758469 2.766902 2.217210 4.325422 4.880679 2.967032 1.104654 5.302973 5.027767 6.113012 5.073462 6.597044 6.381539 7.071199 7.243441 6.389501 7.368087 3.288977 2.256173 3.806967 3.096616 2.538995 3.875689 2.359336 3.503187 0.000000 4.464691 3.581668 4.137782 4.064612 2.179858 4.738877 5.552383 4.354497 1.105598 6.001354 4.963864 6.691703 6.008631 7.156255 6.313660 7.301129 7.973097 7.409136 8.291460 3.639177 3.738461 5.119124 2.446675 2.505186 5.026022 3.626821 5.098087 1.781012 0.000000 3.521520 2.932048 2.919908 3.316084 2.214559 4.386929 4.166793 4.174783 1.105539 5.525301 4.950651 5.448048 4.422551 6.819503 6.364885 7.188174 6.627316 5.813709 6.788487 2.115061 2.725298 4.178526 2.544961 3.111420 4.982006 3.848635 4.820082 1.787420 1.775912 0.000000 4.391576 2.804980 3.506274 2.624310 4.237246 2.185034 3.228343 3.097503 5.303380 1.093851 3.430122 3.169766 3.949703 2.159001 3.906535 3.431139 3.839107 4.506578 4.460225 4.388234 3.625826 2.029413 4.805883 4.361480 2.664573 4.044785 3.598626 5.275695 6.258966 5.590471 0.000000 2.985375 2.804275 3.478871 4.225569 2.563721 2.188261 4.632339 4.647553 4.033398 3.430553 1.093896 4.846558 5.898634 3.905462 2.161200 3.430959 6.206883 7.062137 7.197920 4.155451 4.899433 4.800842 2.060679 2.519189 4.404279 4.580085 5.745929 4.757959 4.326795 4.527844 4.351033 0.000000 0.993548 2.660073 2.021140 4.090542 3.243788 2.506851 2.785023 5.214979 4.387685 3.440611 2.454538 2.849319 4.146477 4.143103 3.366862 4.121534 4.219173 5.188683 5.223282 2.862276 4.556494 4.283178 2.737811 3.936331 5.220330 5.493694 6.158296 5.169438 5.009143 4.287976 4.048924 2.482110 0.000000 2.743972 3.529377 2.801547 4.362022 4.797521 3.070458 2.185172 5.560727 5.880899 3.001445 3.592918 1.095501 3.435665 3.494562 4.012785 3.976779 2.167171 3.917448 3.436983 3.793742 4.949450 3.956892 4.693854 5.415972 5.434903 6.230435 6.263285 6.372993 6.740849 5.709159 3.239553 4.209103 2.275396 0.000000 3.971797 3.610640 2.738863 3.236868 4.564770 4.752932 2.178083 4.667774 4.431016 5.042634 5.917538 3.431786 1.097432 6.339801 7.058146 7.248965 3.911919 2.174364 3.439114 2.378726 2.698856 2.958530 5.023347 5.471666 5.371392 5.216965 4.853537 4.441995 5.456783 3.793712 4.515487 6.143760 4.612005 4.346480 0.000000 5.791002 4.765911 5.418673 4.974981 5.966059 3.458579 5.131174 5.102599 7.302222 2.171588 3.908142 4.453655 6.060528 1.096020 3.431281 2.179838 4.861218 6.369128 5.831504 6.456502 6.035622 4.499932 6.274367 5.844191 4.263450 5.905747 5.622662 7.401538 8.108498 7.696546 2.472472 5.001440 5.075698 4.023279 6.806996 0.000000 4.795580 4.767282 5.390124 5.981816 4.930502 3.462640 6.095767 6.183568 6.449066 3.909098 2.174971 5.744835 7.462962 3.431917 1.096141 2.179014 6.860067 8.355759 8.096059 6.291916 6.880504 6.259542 4.535321 4.654264 5.539109 6.305109 7.204141 7.054631 6.743287 6.966166 5.002663 2.475387 3.920453 4.811172 7.969457 4.344068 0.000000 5.970975 5.517839 6.168774 6.289262 6.255804 3.969075 6.322361 6.381000 7.780776 3.446695 3.447758 5.610740 7.558344 2.184459 2.182955 1.095677 6.318893 8.101865 7.552790 7.228344 7.346099 6.172387 6.199895 5.984615 5.499711 6.854208 7.175416 8.140781 8.331546 8.269631 4.334142 4.334536 5.043530 4.756111 8.266276 2.519079 2.518117 0.000000 5.000923 5.548756 4.751150 5.851859 6.993527 5.186889 3.449173 7.027070 7.889823 4.574886 5.912982 2.174476 3.910608 4.817673 6.102388 5.604541 1.096000 3.436679 2.179454 5.536748 6.328724 5.048730 7.049111 7.619099 6.905984 7.910663 7.425405 8.194116 8.859400 7.592115 4.327154 6.648031 4.717153 2.486222 5.007799 4.780725 6.922350 6.124144 0.000000 5.778305 5.610443 4.725817 5.076775 6.847097 6.337371 3.454212 6.350184 6.889504 6.115894 7.562812 3.918042 2.177226 7.157843 8.430144 8.259312 3.437349 1.095937 2.180296 4.695027 4.788266 4.316728 7.284525 7.668957 6.861193 7.147399 6.286643 6.812502 7.938851 6.293069 5.352662 8.023835 6.202455 5.013272 2.499702 7.281191 9.403189 9.125767 4.346202 0.000000 6.177084 6.364215 5.477629 6.147335 7.818245 6.515141 3.948499 7.366654 8.307006 5.936063 7.571082 3.445844 3.442895 6.542491 8.056634 7.598248 2.182581 2.182561 1.095826 5.890570 6.281622 5.205382 8.093816 8.549022 7.525246 8.303752 7.446099 8.387078 9.362356 7.839066 5.280168 8.233784 6.252846 4.339855 4.345534 6.426610 8.987440 8.242315 2.514517 2.516291 0.000000 C18H22O 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 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:8,9,4,5,19,16,17,18,14,15,12,13,10,11,7,6,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14s15;s12;s13;s17s18;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584962 0.3359835 0.2557830 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= 12561 NPrTT= 63300 LenC2= 11689 LenP2D= 38209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -772.920949634604 -773.038534947758 -0.117585313154 -773.259559290394 -0.221024342636 -773.265622195479 -0.006062905085 -773.271714515555 -0.006092320075 -773.272176571571 -0.000462056017 -773.272219824898 -0.000043253327 -773.272225916626 -0.000006091728 -773.272322294716 -0.000096378090 -773.272322519534 -0.000000224818 -773.272322729447 -0.000000209913 -773.272323058252 -0.000000328804 -773.272323063226 -0.000000004974 -773.272323063844 -0.000000000618 -773.272323064016 -0.000000000172 -773.272323064012 0.000000000004 -773.272323064 16 7.690859172792e+02 -4.693970418682e+03 1.702833184855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502005. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.62D+02 6.69D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 7.96D+01 1.37D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.96D-01 4.63D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.88D-05 6.15D-04. 64 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.11D-08 8.76D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.11D-12 8.46D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 6.91D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.974 -6.971 214.209 -28.283 -1.596 145.218 348.408 -20.257 404.832 -86.853 -8.604 271.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4169.300S 2017-11-28T09:02:36.000+01:00 -18.75289 -9.95170 -9.92130 -9.91712 -9.91115 -9.90969 -9.90900 -9.90842 -9.90636 -9.90549 -9.90494 -9.90479 -9.90463 -9.90390 -9.90315 -9.89177 -9.88890 -9.88247 -9.87974 -0.92346 -0.78392 -0.77444 -0.74259 -0.68899 -0.67916 -0.67672 -0.67228 -0.66738 -0.63002 -0.58653 -0.56221 -0.54778 -0.54052 -0.53629 -0.52660 -0.48904 -0.46850 -0.46017 -0.43198 -0.42313 -0.41699 -0.40905 -0.40279 -0.39639 -0.38944 -0.37745 -0.37421 -0.37170 -0.35822 -0.35162 -0.34668 -0.33200 -0.33029 -0.32357 -0.32097 -0.31515 -0.31154 -0.30654 -0.30029 -0.29644 -0.29178 -0.27919 -0.27117 -0.26032 -0.23140 -0.22904 -0.22425 -0.21550 -0.21067 -0.04510 -0.04366 -0.03646 -0.03252 0.05321 0.07441 0.08426 0.08735 0.08791 0.09596 0.10676 0.11433 0.11766 0.12406 0.12530 0.13027 0.13308 0.13623 0.14162 0.14541 0.14643 0.15393 0.15479 0.16272 0.16494 0.17191 0.18007 0.18304 0.18669 0.20007 0.20070 0.20927 0.21145 0.21667 0.22517 0.23171 0.23421 0.23613 0.24614 0.25814 0.26704 0.27334 0.27858 0.28626 0.29477 0.29596 0.30378 0.30600 0.31649 0.32260 0.32549 0.32988 0.34443 0.34871 0.35262 0.35836 0.36162 0.36251 0.36935 0.37761 0.38323 0.39088 0.39237 0.39508 0.40519 0.40824 0.41145 0.41742 0.42251 0.43305 0.44160 0.44518 0.44842 0.45831 0.46686 0.47028 0.47995 0.48349 0.50338 0.50530 0.52116 0.53151 0.54407 0.55592 0.57880 0.59559 0.60371 0.61376 0.61500 0.62026 0.62977 0.63493 0.65173 0.65434 0.66299 0.67652 0.68944 0.70671 0.71321 0.72341 0.74825 0.78209 0.82592 0.83788 0.86371 0.88249 0.90725 0.91640 0.92214 0.92537 0.94066 0.94802 0.96647 0.97958 0.99016 1.00642 1.02356 1.02867 1.03659 1.05765 1.06710 1.08387 1.10565 1.12082 1.12712 1.13229 1.14187 1.15407 1.17041 1.18223 1.18897 1.20147 1.21087 1.24011 1.26309 1.27835 1.32732 1.34465 1.35312 1.36980 1.40903 1.46581 1.49160 1.51308 1.54395 1.75305 22.31795 22.36442 22.52720 22.55386 22.56232 22.57026 22.59723 22.59942 22.63350 22.65640 22.67134 22.68117 22.68783 22.69357 22.70504 22.74689 22.79083 22.79380 41.54482 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 36 37 38 39 40 41 O C C C 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 H H H H H H H H -0.424085 0.282717 -0.393382 -0.474869 -0.420625 0.372631 0.541319 -0.732429 -0.752447 -0.379032 -0.441823 -0.379270 -0.434262 -0.265982 -0.259598 -0.244340 -0.247130 -0.241146 -0.246909 0.235563 0.212498 0.223772 0.219746 0.220354 0.240423 0.224430 0.212395 0.223640 0.220537 0.219537 0.245231 0.263403 0.354976 0.231669 0.228579 0.228069 0.226905 0.230289 0.225897 0.224862 0.227887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C C C C C C C C C -0.069110 0.282717 -0.157819 -0.038599 0.019474 0.372631 0.541319 -0.055181 -0.088732 -0.133802 -0.178420 -0.147601 -0.205682 -0.037913 -0.032693 -0.014051 -0.021233 -0.016283 -0.019023 0.00000 1.66051774e-01 -2.58834836e-01 7.12180924e-01 2.04974114e+02 -6.97050825e+00 2.14208723e+02 -2.82831215e+01 -1.59622734e+00 1.45217713e+02 -6.9659 -3.2944 0.0004 0.0005 0.0007 11.4862 30.5991 33.3067 70.5236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5556 32.7792 70.5155 82.8322 91.1582 116.7842 145.9856 158.4346 185.6368 206.8913 219.6694 227.7551 241.9068 267.2456 306.9544 327.2960 340.0898 356.2795 377.7048 401.1423 405.5102 413.7990 422.9066 492.1046 534.2385 545.3627 598.7616 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