Gaussian 09 GINC-KIMIK2035 CBGUSER 000166831 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:19,12,13,11,9,8,7,18,10,16,17,15,14,6,5,3,4,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:39OO1OO1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s6;s1s10;s2s10;s3s15;s4s14;s16s17;s18;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1529.inp" -scrdir="/scratch/" chk=000166831.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166831 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 19 19 14 35 15 16 39 17 6 7 10 11 8 12 13 9 20 21 9 22 23 24 25 14 15 26 27 28 29 30 31 32 33 34 17 16 18 18 19 36 37 38 1.3805 0.9726 1.2296 1.3803 0.9727 1.2295 1.5673 1.5441 1.5054 1.5451 1.5429 1.5359 1.5486 1.5309 1.0975 1.0959 1.5298 1.0971 1.0956 1.0956 1.0956 1.3431 1.4908 1.0976 1.0945 1.0953 1.1034 1.1013 1.0962 1.0957 1.09 1.0981 1.4844 1.4842 1.3431 1.4909 1.5048 1.0946 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 14 16 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 5 5 14 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 1 1 10 2 2 10 3 3 15 4 4 14 16 16 17 18 18 18 36 36 37 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 35 39 7 10 11 10 11 11 8 12 13 12 13 13 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 17 17 10 16 16 15 18 18 14 18 18 17 19 19 36 37 38 37 38 38 108.0812 108.0507 102.1953 113.7264 113.4968 111.5213 108.7047 107.133 102.2736 114.2525 112.9623 110.7926 108.8336 107.5904 105.9235 112.2712 113.5944 107.7981 109.5661 107.5333 105.9189 111.4527 112.9595 108.5004 111.3592 106.6355 106.8816 111.1163 110.3492 110.3068 111.0156 107.2128 125.9004 114.435 119.6646 110.8914 112.3783 112.5953 106.765 106.1429 107.6946 106.6376 115.6348 117.9932 98.6167 99.6375 114.3529 111.5534 117.1295 109.5013 106.4987 105.9224 105.5148 124.3183 114.3614 121.3203 121.0012 119.9816 119.0171 114.3749 124.307 121.3181 120.0128 120.9796 119.0076 119.6694 125.909 114.4215 111.773 110.548 110.5442 107.525 107.5276 108.7964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 35 35 39 39 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 12 12 12 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 15 15 5 5 14 14 1 1 10 10 2 2 10 10 3 3 15 15 4 4 14 14 16 16 16 17 17 17 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 10 17 15 18 8 12 13 8 12 13 8 12 13 9 20 21 9 20 21 9 20 21 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 1 17 1 17 2 16 2 16 4 18 4 18 3 18 3 18 17 19 17 19 16 19 16 19 36 37 38 36 37 38 -179.8818 0.0222 0.1167 -179.8892 -40.8616 -160.6281 75.945 -161.1902 79.0433 -44.3836 75.9924 -43.7741 -167.2011 33.3804 -84.0278 153.6878 155.233 37.8248 -84.4596 -86.8728 155.719 33.4346 144.9104 -35.1757 29.9899 -150.0962 -88.8456 91.0682 -167.384 -47.9748 73.8531 -54.4058 65.0034 -173.1686 66.2355 -174.3553 -52.5274 33.562 -84.2521 155.7129 155.7203 37.9061 -82.1289 -86.1763 156.0095 35.9746 121.9934 -129.5347 11.0942 7.1292 115.6011 -103.77 -111.7282 -3.2563 137.3726 -54.1099 68.9472 -171.0329 58.7482 -178.1947 -58.1748 178.8541 -58.0888 61.9311 -12.954 107.4425 -133.7693 107.4115 -132.192 -13.4037 -135.8516 -15.4551 103.3331 -13.1887 -134.1017 107.2012 106.5785 -14.3345 -133.0316 -136.3564 102.7306 -15.9665 -0.3726 179.7299 179.7177 -0.1799 0.5063 -179.5447 -179.574 0.3751 -0.2165 179.7984 179.6906 -0.2945 -0.1254 179.8804 179.9251 -0.0692 179.5995 -0.4333 -0.4068 179.5603 -179.3883 0.6409 0.5966 -179.3741 -0.1532 -119.8893 119.5837 179.8154 60.0794 -60.4477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11044 LenP2D= 36373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.22D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00030 0.00065 0.00185 0.00249 0.00335 0.00533 0.00870 0.01212 0.01273 0.01557 0.01681 0.01929 0.02029 0.02228 0.02354 0.02494 0.03199 0.04188 0.04334 0.04489 0.04694 0.04890 0.04972 0.05066 0.05144 0.05197 0.05230 0.05343 0.05382 0.05566 0.05615 0.05679 0.05783 0.06085 0.06221 0.06675 0.07103 0.07177 0.07280 0.07545 0.08894 0.09470 0.10464 0.11962 0.12986 0.14730 0.15184 0.15310 0.15426 0.15831 0.15853 0.15935 0.15993 0.16060 0.16122 0.16267 0.16594 0.16706 0.17147 0.17640 0.20175 0.20640 0.22473 0.23293 0.24265 0.25154 0.25230 0.25439 0.26096 0.26867 0.27038 0.27733 0.28254 0.28807 0.29224 0.29766 0.30896 0.31473 0.31752 0.32550 0.32876 0.33083 0.33672 0.33903 0.33956 0.33977 0.34014 0.34089 0.34110 0.34144 0.34170 0.34211 0.34277 0.34307 0.34398 0.34478 0.34644 0.35009 0.35240 0.39281 0.42413 0.46381 0.48573 0.49686 0.51002 0.52263 0.55210 0.66946 0.82920 0.90805 RFO step: Lambda=-6.05679218D-09. 1 2 3 0.00134031 0.00000381 0.00000000 0.00000368 0.00000002 0.00000002 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 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 A74 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 D109 D110 D111 D112 2.59044 1.93004 2.43158 2.58499 1.92025 2.43120 3.03489 2.96492 2.92076 2.95369 2.96131 2.92163 2.93801 2.94177 2.07262 2.08968 2.95002 2.09024 2.08915 2.08828 2.08742 2.63095 2.77372 2.09064 2.08498 2.07554 2.09255 2.08578 2.08540 2.08604 2.09016 2.09009 2.90400 2.89479 2.60286 2.73197 2.84781 2.08165 2.09107 2.08407 1.83266 1.83985 1.77288 1.97413 1.94992 2.00064 1.84604 1.91357 1.78144 2.01624 1.93045 1.93021 1.91152 1.89083 1.83664 1.94890 1.93322 1.91968 1.96155 1.86550 1.87632 1.91599 1.92193 1.93057 1.95743 1.86196 1.84782 1.94362 1.92954 1.93016 1.95327 1.86103 2.20869 2.10647 1.96779 1.91314 1.91712 1.97396 1.87425 1.88618 1.89633 1.90848 1.95820 1.95508 1.88172 1.87859 1.87864 1.96118 1.94606 1.91245 1.88282 1.88277 1.87548 2.18596 1.91266 2.18456 2.19898 1.96184 2.12231 1.97057 2.13607 2.17646 2.00257 2.16640 2.11419 1.99745 2.17332 2.11220 1.93375 1.93786 1.92663 1.88257 1.91501 1.86631 3.13004 -0.01342 0.02074 -3.10696 -0.70845 -2.80360 1.32406 -2.86152 1.32651 -0.82901 1.25242 -0.84274 -2.99826 0.68556 -1.39662 2.80957 2.82046 0.73828 -1.33872 -1.35248 2.84853 0.77152 1.67841 -1.43853 -0.34319 2.82306 -2.41582 0.75043 -3.07952 -1.02413 1.09769 -1.16498 0.89041 3.01222 1.00087 3.05626 -1.10511 0.48227 -1.61873 2.61948 2.63665 0.53564 -1.50933 -1.56390 2.61828 0.57331 3.04995 -1.14636 0.96896 1.03808 3.12496 -1.04291 -1.05701 1.02987 -3.13800 -0.94799 1.16836 -3.04076 1.00217 3.11852 -1.09061 3.10890 -1.05793 1.01613 -0.39324 1.70555 -2.51206 1.70830 -2.47609 -0.41052 -2.49872 -0.39994 1.66564 -0.06575 -2.17330 2.03770 2.02601 -0.08154 -2.15372 -2.18084 1.99480 -0.07739 -0.05867 3.08508 3.05993 -0.07951 0.07825 -3.07456 -3.04186 0.08851 0.01963 -3.11652 -3.12383 0.02320 -0.04032 3.08700 3.11109 -0.04478 3.10866 -0.01115 -0.01736 -3.13717 -3.10676 0.01389 0.02886 -3.13368 0.37515 -1.71643 2.50012 -2.74330 1.44831 -0.61833 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00016 0.00018 0.00020 0.00015 -0.00016 -0.00017 -0.00016 -0.00018 -0.00019 -0.00018 -0.00015 -0.00017 -0.00016 0.00006 0.00010 0.00011 0.00006 0.00010 0.00011 0.00000 0.00004 0.00005 -0.00015 -0.00015 -0.00016 -0.00012 -0.00012 -0.00013 -0.00010 -0.00010 -0.00010 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00015 -0.00018 -0.00017 -0.00016 0.00021 0.00019 0.00020 0.00024 0.00023 0.00024 0.00022 0.00020 0.00021 -0.00011 -0.00013 -0.00014 -0.00016 0.00007 0.00009 0.00010 0.00012 0.00008 0.00009 0.00010 0.00010 -0.00007 0.00001 -0.00009 0.00000 0.00003 -0.00001 -0.00007 -0.00010 0.00003 0.00006 0.00002 0.00006 -0.00035 -0.00039 -0.00034 -0.00038 -0.00043 -0.00037 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00000 -0.00003 -0.00001 -0.00006 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0.00009 0.00010 0.00012 0.00014 0.00015 0.00010 0.00008 0.00010 0.00015 0.00013 0.00015 0.00007 0.00005 0.00007 -0.00024 -0.00024 -0.00026 -0.00024 -0.00024 -0.00026 -0.00018 -0.00018 -0.00020 0.00018 0.00018 0.00019 0.00022 0.00022 0.00022 0.00019 0.00019 0.00020 -0.00019 -0.00020 -0.00020 -0.00021 -0.00022 -0.00022 -0.00023 -0.00023 -0.00023 -0.00010 -0.00015 -0.00013 -0.00018 0.00013 0.00025 0.00016 0.00028 0.00005 -0.00005 0.00009 -0.00001 -0.00019 -0.00011 -0.00030 -0.00021 0.00010 -0.00007 0.00000 -0.00016 -0.00001 0.00015 0.00010 0.00026 -0.00563 -0.00594 -0.00571 -0.00581 -0.00611 -0.00588 2.59046 1.93004 2.43157 2.58502 1.92023 2.43120 3.03488 2.96496 2.92077 2.95369 2.96131 2.92164 2.93803 2.94177 2.07261 2.08968 2.95002 2.09024 2.08914 2.08828 2.08742 2.63096 2.77375 2.09064 2.08498 2.07555 2.09255 2.08578 2.08540 2.08604 2.09016 2.09009 2.90394 2.89481 2.60286 2.73194 2.84780 2.08159 2.09105 2.08413 1.83275 1.83988 1.77290 1.97417 1.94986 2.00063 1.84607 1.91356 1.78142 2.01619 1.93046 1.93024 1.91157 1.89084 1.83666 1.94893 1.93321 1.91965 1.96154 1.86550 1.87633 1.91597 1.92194 1.93056 1.95744 1.86195 1.84781 1.94363 1.92954 1.93016 1.95327 1.86103 2.20869 2.10649 1.96778 1.91313 1.91712 1.97398 1.87425 1.88619 1.89630 1.90849 1.95818 1.95511 1.88171 1.87857 1.87866 1.96123 1.94606 1.91244 1.88280 1.88276 1.87547 2.18598 1.91265 2.18455 2.19897 1.96184 2.12232 1.97052 2.13617 2.17641 2.00260 2.16635 2.11422 1.99748 2.17343 2.11207 1.93369 1.93782 1.92676 1.88286 1.91491 1.86608 3.12996 -0.01346 0.02072 -3.10705 -0.70846 -2.80360 1.32409 -2.86155 1.32650 -0.82900 1.25242 -0.84271 -2.99821 0.68547 -1.39670 2.80947 2.82042 0.73824 -1.33877 -1.35253 2.84848 0.77147 1.67833 -1.43857 -0.34331 2.82298 -2.41596 0.75032 -3.07958 -1.02419 1.09761 -1.16503 0.89036 3.01216 1.00082 3.05621 -1.10518 0.48240 -1.61858 2.61964 2.63671 0.53573 -1.50923 -1.56378 2.61842 0.57346 3.05005 -1.14628 0.96906 1.03823 3.12509 -1.04276 -1.05694 1.02992 -3.13793 -0.94823 1.16812 -3.04102 1.00192 3.11827 -1.09087 3.10872 -1.05811 1.01593 -0.39305 1.70573 -2.51187 1.70852 -2.47588 -0.41030 -2.49853 -0.39974 1.66583 -0.06595 -2.17350 2.03751 2.02579 -0.08176 -2.15394 -2.18107 1.99457 -0.07762 -0.05877 3.08492 3.05980 -0.07969 0.07839 -3.07431 -3.04170 0.08879 0.01968 -3.11657 -3.12374 0.02320 -0.04051 3.08689 3.11079 -0.04499 3.10875 -0.01121 -0.01736 -3.13732 -3.10677 0.01404 0.02896 -3.13342 0.36951 -1.72237 2.49441 -2.74911 1.44220 -0.62421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.011216 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.323178e-08 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 19 19 14 35 15 16 39 17 6 7 10 11 8 12 13 9 20 21 9 22 23 24 25 14 15 26 27 28 29 30 31 32 33 34 17 16 18 18 19 36 37 38 1.3708 1.0213 1.2867 1.3679 1.0162 1.2865 1.606 1.569 1.5456 1.563 1.5671 1.5461 1.5547 1.5567 1.0968 1.1058 1.5611 1.1061 1.1055 1.1051 1.1046 1.3922 1.4678 1.1063 1.1033 1.0983 1.1073 1.1037 1.1035 1.1039 1.1061 1.106 1.5367 1.5319 1.3774 1.4457 1.507 1.1016 1.1065 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 14 16 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 5 5 14 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 1 1 10 2 2 10 3 3 15 4 4 14 16 16 17 18 18 18 36 36 37 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 35 39 7 10 11 10 11 11 8 12 13 12 13 13 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 17 17 10 16 16 15 18 18 14 18 18 17 19 19 36 37 38 37 38 38 105.0035 105.4155 101.5785 113.1093 111.7222 114.6282 105.7701 109.6396 102.0693 115.5221 110.6069 110.5929 109.5218 108.3367 105.2319 111.6636 110.7656 109.9897 112.3884 106.8855 107.5051 109.7782 110.1183 110.6137 112.1522 106.6823 105.872 111.3614 110.5545 110.5902 111.9141 106.6291 126.5488 120.6919 112.7462 109.6148 109.8428 113.0998 107.3863 108.0703 108.6514 109.3479 112.1968 112.0179 107.8147 107.6352 107.6384 112.3675 111.5011 109.5751 107.8775 107.8746 107.457 125.2461 109.5875 125.1663 125.9923 112.4054 121.5996 112.9051 122.3877 124.702 114.7391 124.1258 121.1344 114.4457 124.5223 121.0201 110.7959 111.0313 110.3876 107.8631 109.7219 106.9319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 35 35 39 39 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 10 10 10 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 12 12 12 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 15 15 5 5 14 14 1 1 10 10 2 2 10 10 3 3 15 15 4 4 14 14 16 16 16 17 17 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 10 17 15 18 8 12 13 8 12 13 8 12 13 9 20 21 9 20 21 9 20 21 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 1 17 1 17 2 16 2 16 4 18 4 18 3 18 3 18 17 19 17 19 16 19 16 19 36 37 38 36 37 179.3381 -0.7692 1.1881 -178.0157 -40.5911 -160.6345 75.8628 -163.9528 76.0037 -47.499 71.7583 -48.2852 -171.7879 39.2798 -80.0202 160.9764 161.6003 42.3004 -76.703 -77.4916 163.2085 44.2051 96.1658 -82.4215 -19.6631 161.7497 -138.4164 42.9964 -176.4433 -58.6782 62.8927 -66.7483 51.0168 172.5877 57.3459 175.1111 -63.318 27.6323 -92.7467 150.0851 151.0688 30.6898 -86.4785 -89.6046 150.0164 32.8481 174.7493 -65.6814 55.5174 59.4774 179.0468 -59.7544 -60.5622 59.0071 -179.7941 -54.3158 66.9423 -174.2229 57.4199 178.678 -62.4872 178.1268 -60.6151 58.2197 -22.5307 97.7209 -143.9304 97.8786 -141.8698 -23.5211 -143.1663 -22.9147 95.434 -3.7674 -124.521 116.7517 116.0817 -4.6719 -123.3993 -124.9529 114.2935 -4.4339 -3.3617 176.7619 175.321 -4.5555 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 244.15809999999988 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0.14673 1.17427 0.81402 0.72473 0.73413 0.91178 0.87909 0.90555 0.28166 0.17410 0.24528 1.17422 0.81418 0.72246 0.74237 0.92491 0.92258 0.87497 0.25771 0.25699 0.17045 1.17437 0.81361 0.76672 0.41035 0.93654 0.81538 0.81135 0.18390 0.01393 0.19638 1.17445 0.81359 0.78296 0.38015 0.90982 0.91340 0.70900 0.08853 0.15581 0.17689 1.17439 0.81366 0.77016 0.35233 0.93722 0.81402 0.80879 0.18250 -0.01377 0.18933 1.17447 0.81362 0.78534 0.36441 0.90800 0.90775 0.71024 0.17362 0.03876 0.17748 1.17430 0.81384 0.74866 0.40469 0.91916 0.89379 0.80425 -0.08107 -0.21919 0.23209 1.17414 0.81431 0.72348 0.72030 0.85725 0.95981 0.93642 0.14075 0.23454 0.22272 0.52034 0.24522 0.51849 0.25395 0.52074 0.24483 0.51931 0.26318 0.52140 0.25381 0.52101 0.25582 0.51426 0.25007 0.51593 0.24254 0.51688 0.25842 0.52602 0.25503 0.51705 0.25102 0.51923 0.25266 0.51832 0.25026 0.52133 0.23780 0.51492 0.25705 0.47833 0.13966 0.51043 0.23662 0.50919 0.24537 0.50913 0.24458 0.47853 0.13811 -0.0796 0.0678 0.0842 0.1343 -118.5411 -115.5014 -111.9492 -3.0915 0.7659 1.1400 -3.2105 -0.1708 3.3813 -3.0915 0.7659 1.1400 28.0945 8.2912 1.7095 8.1988 -0.1969 2.1047 10.9128 4.2942 -0.2841 -2.0990 -4107.4505 -1540.7533 -546.0174 -58.7221 4.5326 -3.6655 2.2970 6.0430 -11.1480 -1059.8010 -750.9760 -362.2098 20.3555 15.6221 3.5710 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 0 244.15809999999988 AuxInfo=1/0/N:19,12,13,11,9,8,7,18,10,16,17,15,14,6,5,3,4,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:39OO1OO1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s6;s1s10;s2s10;s3s15;s4s14;s16s17;s18;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862184 0.000000 5.521927 2.556159 0.000000 2.537783 5.398762 4.798912 0.000000 3.106905 3.028015 5.033646 5.004173 0.000000 3.906751 3.579468 5.719501 5.848367 1.605994 0.000000 2.868050 4.545067 6.347730 5.221919 1.568969 2.460155 0.000000 4.732592 4.887727 7.166801 6.995133 2.467252 1.567057 2.487892 0.000000 4.220893 5.405341 7.517060 6.663389 2.483631 2.522758 1.556718 1.561085 0.000000 2.453604 2.455593 3.785188 3.687419 1.545599 2.629937 2.621387 3.874190 3.887185 0.000000 4.427091 2.897443 5.157946 6.079624 1.563025 2.623043 2.497537 3.061785 3.051762 2.540835 0.000000 5.140441 3.168870 5.438684 6.691163 2.666295 1.546060 3.879189 2.559348 3.839421 3.360844 3.079748 0.000000 3.452582 4.356238 5.998148 5.293075 2.598843 1.554730 3.078817 2.549734 3.296601 2.993310 3.983846 2.513941 0.000000 1.370802 3.608713 4.167157 2.381485 2.624898 3.580206 3.074527 4.728785 4.498144 1.392241 3.780377 4.506134 3.397848 0.000000 3.697762 1.286735 2.418456 4.124877 2.619004 3.440869 3.967485 4.827708 5.100820 1.467790 2.999224 3.536854 3.903651 2.381806 0.000000 4.158387 2.346248 1.367920 3.587388 4.035957 4.841795 5.211721 6.279441 6.481563 2.618641 4.449809 4.897635 4.996068 2.811174 1.531859 0.000000 2.377619 4.116931 3.666136 1.286537 4.057107 4.951731 4.588884 6.214114 6.033953 2.600842 5.025538 5.642609 4.619771 1.536732 2.848399 2.373875 0.000000 3.731326 3.641942 2.405582 2.414975 4.631067 5.490681 5.505242 6.890583 6.905378 3.087808 5.305025 5.820134 5.339503 2.597878 2.578015 1.377373 1.445694 0.000000 4.944585 4.895989 2.965440 2.952813 6.137486 6.963502 6.964677 8.383204 8.388960 4.594091 6.761617 7.216162 6.708206 3.987115 3.985833 2.553605 2.570323 1.506996 0.000000 2.099046 5.042444 6.542049 4.612452 2.221510 2.868968 1.096786 3.050301 2.189441 2.783557 3.462784 4.378450 2.901165 2.742106 4.245149 5.289939 4.202431 5.329060 6.720559 0.000000 3.190683 4.865631 6.530228 5.354595 2.216921 3.440062 1.105809 3.397207 2.226547 3.026803 2.606536 4.732142 4.148801 3.384221 4.271792 5.414972 4.769307 5.660882 7.065121 1.769268 0.000000 5.652140 4.970373 7.421723 7.827679 2.981928 2.202769 3.213039 1.106108 2.208236 4.444854 3.022467 2.600578 3.453807 5.488459 5.175416 6.689039 6.943392 7.466187 8.963284 3.976925 3.924657 0.000000 5.212722 5.725816 7.924124 7.496388 3.403360 2.206727 3.290139 1.105531 2.227262 4.665187 4.152219 3.032035 2.598915 5.364778 5.635100 7.022108 6.815296 7.557507 9.017528 3.578077 4.262661 1.774188 0.000000 5.050279 5.787177 7.996419 7.433492 3.064849 3.304166 2.213092 2.207157 1.105070 4.526192 3.084920 4.396395 4.314756 5.246533 5.623706 7.042095 6.760270 7.552944 9.037919 3.039523 2.415065 2.340661 2.931011 0.000000 4.415640 6.366021 8.359934 6.945543 3.383347 3.261755 2.202504 2.223580 1.104615 4.629384 4.129352 4.642750 3.611270 4.986187 5.946890 7.245570 6.495227 7.516689 8.962092 2.357364 2.812855 2.978720 2.391520 1.772007 0.000000 4.435355 3.239538 5.128282 5.895932 2.197263 3.579157 2.774344 3.984715 3.610267 2.754918 1.106320 4.134502 4.787562 3.788486 3.168329 4.409086 4.893265 5.158234 6.543345 3.682821 2.438428 4.000667 5.077788 3.510803 4.615660 0.000000 5.100553 3.873465 6.228973 6.995480 2.197981 2.846720 2.640751 2.693400 2.627273 3.499070 1.103324 3.324928 4.317834 4.666889 4.071063 5.543771 6.009513 6.380421 7.847779 3.718230 2.735488 2.387049 3.782044 2.345849 3.719055 1.780659 0.000000 5.092365 2.211694 4.640689 6.448733 2.235268 2.927865 3.490544 3.600139 3.958408 2.852399 1.098329 2.808346 4.305773 4.216352 2.769059 4.195890 5.276913 5.273058 6.671942 4.378052 3.683049 3.379596 4.627494 4.006535 5.045599 1.784399 1.788505 0.000000 5.861437 4.186432 6.339413 7.464367 3.604589 2.179645 4.602775 2.785399 4.275717 4.342171 4.081317 1.107327 2.742940 5.365868 4.559297 5.838566 6.490440 6.707747 8.060821 5.008692 5.542208 2.775486 2.861670 4.860749 4.915920 5.164083 4.143824 3.840589 0.000000 5.086513 2.550900 4.557581 6.239155 2.995657 2.213124 4.399247 3.537708 4.674122 3.156695 3.472662 1.103746 2.771680 4.244611 2.960604 4.134622 5.136165 5.109013 6.418637 4.779285 5.202400 3.676493 3.994767 5.285793 5.470260 4.397151 3.995823 3.012536 1.786693 0.000000 5.775437 3.116852 5.591223 7.325529 2.915454 2.210741 4.143527 2.826927 4.009310 3.763809 2.728599 1.103548 3.498759 5.062509 3.777265 5.201291 6.203656 6.267809 7.666298 4.861384 4.820812 2.448528 3.483851 4.294890 4.946036 3.790138 2.819825 2.239049 1.784491 1.781635 0.000000 2.865269 5.049062 6.538309 4.972215 2.821946 2.223051 2.739761 2.800374 3.046419 3.201979 4.322398 3.499709 1.103882 3.246373 4.386063 5.388939 4.521580 5.499862 6.843346 2.220370 3.780342 3.863548 2.786714 4.142660 3.088478 4.967572 4.607969 4.869158 3.757493 3.808514 4.386222 0.000000 3.291982 3.941291 5.210057 4.640483 2.912805 2.213848 3.673287 3.528276 4.216818 2.723889 4.293681 2.777788 1.106065 2.977528 3.377618 4.231822 3.926706 4.516101 5.806043 3.417294 4.640486 4.335597 3.674559 5.203932 4.595617 5.006793 4.856870 4.454793 3.120142 2.577162 3.803348 1.786496 0.000000 4.465294 5.120393 6.797073 6.236985 3.558878 2.189235 3.973031 2.800497 3.826343 4.057310 4.800833 2.728560 1.106030 4.472928 4.830092 5.898498 5.614120 6.276498 7.588484 3.810907 5.072918 3.603022 2.431977 4.814838 3.995711 5.702133 4.983021 5.031329 2.490279 3.077384 3.754777 1.786435 1.783441 0.000000 1.021334 5.514036 5.747231 1.834099 4.089880 4.866710 3.857543 5.729863 5.202145 3.233615 5.361050 6.033111 4.259312 1.909739 4.271563 4.390968 2.199363 3.644913 4.612404 3.037696 4.071044 6.665323 6.152624 6.022535 5.311496 5.277994 6.080185 5.979160 6.732943 5.871391 6.703394 3.644335 3.946054 5.211010 0.000000 5.811580 4.902698 2.604085 3.978359 6.627355 7.337316 7.629392 8.821604 8.985425 5.113708 7.141323 7.361986 7.136217 4.737107 4.230803 2.710895 3.454489 2.159454 1.101561 7.471853 7.782690 9.319368 9.452806 9.618979 9.625490 6.991321 8.239171 6.884313 8.171956 6.459638 7.768078 7.419430 6.176973 7.943029 5.570600 0.000000 5.334376 5.427234 3.486091 3.275022 6.594282 7.605722 7.310105 8.948009 8.798746 5.084764 7.080375 7.936865 7.464961 4.449250 4.527455 3.146810 3.050727 2.166192 1.106547 7.098774 7.244956 9.503170 9.654055 9.362024 9.379935 6.692287 8.160877 7.044228 8.848221 7.203028 8.296085 7.522770 6.642629 8.409492 4.948290 1.784847 0.000000 4.962857 5.680511 3.912035 2.679323 6.605412 7.317904 7.305187 8.726058 8.716630 5.072340 7.423207 7.665865 6.832794 4.236104 4.681761 3.372653 2.732398 2.155287 1.102842 6.902328 7.474081 9.406293 9.257928 9.453894 9.175469 7.261724 8.480304 7.415354 8.428283 6.880193 8.239080 6.870638 5.894139 7.658843 4.452307 1.802667 1.775253 0.000000 5.812216 1.892667 1.016153 5.494463 4.746488 5.333690 6.177696 6.730800 7.201941 3.742637 4.664845 4.851915 5.818025 4.444574 2.275652 1.908599 4.274099 3.199114 3.954403 6.519492 6.394903 6.853109 7.515126 7.609023 8.117460 4.743176 5.680241 3.980738 5.753207 3.993793 4.863371 6.474848 5.133568 6.559038 6.195848 3.607198 4.458672 4.875214 0.000000 0.6530743 0.2823478 0.2299294 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10951 LenP2D= 35861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.55D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.777318169462 -882.901863086949 -0.124544917488 -882.808649012990 0.093214073960 -881.133200736950 1.675448276040 -881.133513775578 -0.000313038629 -879.560639449178 1.572874326401 -881.053300683275 -1.492661234097 -881.785746959432 -0.732446276157 -883.133841446494 -1.348094487062 -882.998683413882 0.135158032611 -883.015655806337 -0.016972392454 -883.246834833907 -0.231179027570 -883.264526796819 -0.017691962912 -883.276820486600 -0.012293689782 -883.277673152449 -0.000852665849 -883.277724902368 -0.000051749919 -883.277738872855 -0.000013970487 -883.277739640311 -0.000000767456 -883.277739903914 -0.000000263602 -883.277739920184 -0.000000016270 -883.277739926790 -0.000000006605 -883.277739926979 -0.000000000190 -883.277739926961 0.000000000018 -883.277739927 23 8.804399356685e+02 -5.235174460953e+03 1.885023459609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13192423e-02 2.66791435e-02 3.31440631e-02 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 8 8 8 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 1 1 1 1 1 1 -0.018753233 -0.011286130 0.005139645 0.037116323 -0.047123366 0.005001756 0.024824632 0.014135621 -0.003535834 0.034026829 0.055858688 -0.006583766 0.002321889 0.013999337 -0.002193935 0.003381073 -0.017902764 0.001498631 -0.007280253 0.009874442 -0.004246241 -0.004456288 0.003333832 0.000897659 -0.011346604 0.006635900 -0.004676891 -0.018849070 -0.033291130 -0.001451660 0.000361720 -0.000768672 0.006574798 -0.071668603 -0.024561254 0.011102929 -0.008919829 0.008784813 -0.010344417 0.010352104 0.019271103 -0.001579325 0.030103920 0.062704173 -0.000574146 -0.008789115 -0.019818117 0.001940315 -0.020295606 -0.062675275 0.005405392 0.025749139 0.027382582 -0.003849654 -0.002220847 -0.011161323 0.000340253 0.006867692 0.000555974 -0.000683450 0.006244151 0.001812392 0.001692506 -0.000415215 -0.005408123 0.004961464 -0.001235599 -0.005998421 -0.003566943 -0.004602420 0.004175035 0.002140516 -0.002717619 0.003308780 -0.004976896 0.002741473 0.005408769 -0.001179490 -0.006901665 -0.001312823 -0.000211863 0.001584286 -0.006261006 0.002249341 -0.018547266 0.002027015 0.000410247 0.007871249 0.002878364 0.003775157 0.007023834 -0.001542366 -0.002037118 -0.000483253 0.007075984 -0.004432625 0.005865084 -0.002126681 0.004056430 -0.005096247 -0.003539165 -0.000338524 0.022153665 0.014753488 -0.003184627 -0.000695823 -0.005647586 0.000295571 0.003389910 0.005729798 0.002242131 0.002774292 0.005489808 -0.003361130 -0.021478711 -0.014771697 0.003283795 0.071668603 0.016584545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.351806823465 -883.351896675824 -0.000089852359 -883.351892990838 0.000003684986 -883.351887065555 0.000005925283 -883.351884128572 0.000002936983 -883.351887736215 -0.000003607643 -883.351887428451 0.000000307764 -883.351887760258 -0.000000331807 -883.351887773204 -0.000000012946 -883.351887773340 -0.000000000136 -883.351887773458 -0.000000000118 -883.351887773439 0.000000000019 -883.351887773 12 8.790210074303e+02 -5.158575258569e+03 1.847449528190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13232 0.85936 0.95064 0.91130 1.19593 1.10438 1.14942 0.39231 0.32894 0.37856 1.13254 0.85912 0.96980 0.90424 1.28949 1.06116 1.00918 0.43178 0.28739 0.32782 1.13232 0.85939 0.95312 0.89792 1.19322 1.08534 1.17238 0.37336 0.30635 0.39744 1.13255 0.85914 0.97331 0.88923 1.27143 1.06551 1.01982 0.41932 0.30976 0.31915 1.17443 0.81382 0.72035 0.58175 0.81395 0.86950 0.86488 -0.05186 -0.00316 -0.05080 1.17446 0.81394 0.72683 0.50967 0.83410 0.85937 0.84318 0.02364 -0.06295 -0.06125 1.17429 0.81411 0.71983 0.66126 0.85461 0.86371 0.94072 0.08198 0.14307 0.30481 1.17433 0.81415 0.72236 0.64754 0.87109 0.85692 0.91941 0.13943 0.11641 0.24360 1.17431 0.81423 0.72245 0.62092 0.86682 0.86633 0.91639 0.12343 0.12228 0.23795 1.17434 0.81378 0.74104 0.47685 0.91215 0.84778 0.83488 -0.14344 -0.07158 0.10895 1.17423 0.81422 0.72023 0.74622 0.92050 0.94324 0.84912 0.23964 0.26527 0.14954 1.17424 0.81423 0.72288 0.72815 0.92207 0.86774 0.91981 0.23901 0.15285 0.22211 1.17426 0.81421 0.72262 0.72857 0.91314 0.92545 0.86677 0.21878 0.24558 0.15879 1.17449 0.81363 0.76670 0.50096 0.90664 0.79155 0.80690 0.10295 0.07876 0.13761 1.17456 0.81363 0.77884 0.45267 0.89736 0.83513 0.75208 0.06813 0.10740 0.15072 1.17449 0.81367 0.77357 0.40599 0.90846 0.80161 0.80322 0.14777 0.05276 0.12877 1.17455 0.81367 0.78247 0.40301 0.89967 0.82524 0.76818 0.16157 0.09046 0.12638 1.17429 0.81392 0.74679 0.41411 0.91359 0.86306 0.84306 -0.09817 -0.03029 0.07413 1.17416 0.81433 0.72276 0.72345 0.84938 0.94909 0.94344 0.13558 0.23269 0.23107 0.51548 0.19963 0.51565 0.26908 0.51657 0.25756 0.51536 0.28002 0.51703 0.25863 0.51615 0.26809 0.51109 0.27807 0.51417 0.25282 0.50958 0.21545 0.51058 0.28533 0.51250 0.25814 0.51317 0.25950 0.51294 0.24764 0.51259 0.27856 0.51154 0.27616 0.44759 0.16420 0.50666 0.24344 0.50474 0.25104 0.50574 0.24310 0.45134 0.15988 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 O O O 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 H H H H H H -0.403151 -0.272512 -0.370829 -0.259233 0.267139 0.339030 -0.558394 -0.505237 -0.465103 0.305245 -0.822202 -0.763086 -0.768165 -0.080192 -0.030526 -0.010304 -0.045204 0.285508 -0.775948 0.284883 0.215266 0.225867 0.204612 0.224340 0.215758 0.210835 0.233008 0.274971 0.204087 0.229358 0.227337 0.239427 0.208848 0.212300 0.388206 0.249903 0.244223 0.251158 0.388778 0.00000 -1.15000644e-01 -2.08655405e-02 6.34030694e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2923 -0.0530 0.1612 0.3380 -113.6812 -117.0148 -115.2447 -2.3804 2.4179 2.7220 1.6323 -1.7012 0.0689 -2.3804 2.4179 2.7220 22.1285 15.3564 1.8820 4.7198 -2.1658 6.0893 2.1599 5.8018 0.8558 5.9375 -4384.3430 -1277.9673 -921.8514 79.4051 28.8451 72.2775 172.7499 27.4909 186.1428 -1007.6844 -903.7731 -350.3502 111.7059 26.3715 16.0208 0 -883.3518878 5.725E-9 7.125E-6 1.2135891,-1.264812,0.0512229,-1.7697425,1.7976433,2.0237475 C01 [X(C15H20O4)] -0.1150006 -0.0208655 0.0634031 @ 0.000008706 -0.000008149 -0.000012125 -0.000005648 0.000004528 0.000008437 -0.000013881 -0.000003801 0.000022550 0.000001288 -0.000007068 -0.000006266 -0.000000574 0.000002609 0.000000029 -0.000005415 -0.000001642 0.000001831 0.000001100 0.000004746 -0.000017583 0.000002164 0.000001700 -0.000003584 0.000001264 0.000007627 -0.000011154 0.000002522 0.000003607 0.000001386 -0.000001107 0.000006167 -0.000005477 0.000000960 0.000004547 0.000011679 0.000005253 -0.000007381 -0.000000918 0.000001662 -0.000008964 0.000002984 0.000007990 -0.000002531 0.000004453 -0.000009911 0.000001051 0.000004619 0.000000340 -0.000013409 0.000006374 -0.000005145 0.000000184 -0.000000953 0.000002652 -0.000005201 0.000007923 -0.000002372 -0.000001374 -0.000007787 0.000001391 0.000006461 -0.000013463 -0.000001641 0.000007250 -0.000002218 0.000001643 -0.000002643 -0.000002342 0.000000451 0.000007769 -0.000014521 0.000002463 0.000000817 -0.000015658 -0.000003060 0.000012321 -0.000006410 -0.000003603 0.000011374 -0.000003823 -0.000005635 0.000009829 0.000004626 -0.000002085 -0.000002479 0.000007905 -0.000000800 0.000000856 0.000010518 -0.000003560 0.000005262 0.000007420 0.000003923 -0.000009906 -0.000008849 0.000003917 -0.000008217 0.000002380 0.000004029 -0.000010210 0.000002907 0.000008347 -0.000001111 -0.000015390 -0.000005757 -0.000001645 0.000015303 0.000002621 -0.000000386 0.000001942 0.000003116 -0.000010443 0.000007991 0.000002392 0.000007853 0.000015266 244.15809999999988 AuxInfo=1/0/N:19,12,13,11,9,8,7,18,10,16,17,15,14,6,5,3,4,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:39OO1OO1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s6;s1s10;s2s10;s3s15;s4s14;s16s17;s18;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000166831 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,12,13,11,9,8,7,18,10,16,17,15,14,6,5,3,4,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:39OO1OO1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s6;s1s10;s2s10;s3s15;s4s14;s16s17;s18;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15727.inp" -scrdir="/scratch/" chk=000166831-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 000166831 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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| 0.000591 0.000095 0.140628 0.027424 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.645259e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.7528592313 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:19,12,13,11,9,8,7,18,10,16,17,15,14,6,5,3,4,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:39OO1OO1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s6;s1s10;s2s10;s3s15;s4s14;s16s17;s18;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862184 0.000000 5.521927 2.556159 0.000000 2.537783 5.398762 4.798912 0.000000 3.106906 3.028015 5.033646 5.004174 0.000000 3.906751 3.579468 5.719501 5.848367 1.605994 0.000000 2.868050 4.545067 6.347730 5.221919 1.568970 2.460155 0.000000 4.732593 4.887726 7.166801 6.995133 2.467251 1.567057 2.487892 0.000000 4.220893 5.405341 7.517060 6.663389 2.483630 2.522758 1.556717 1.561085 0.000000 2.453604 2.455593 3.785187 3.687420 1.545599 2.629937 2.621387 3.874190 3.887185 0.000000 4.427091 2.897443 5.157946 6.079624 1.563024 2.623043 2.497537 3.061784 3.051762 2.540835 0.000000 5.140441 3.168871 5.438684 6.691163 2.666295 1.546059 3.879189 2.559348 3.839420 3.360844 3.079748 0.000000 3.452583 4.356238 5.998148 5.293076 2.598843 1.554730 3.078817 2.549733 3.296601 2.993310 3.983846 2.513940 0.000000 1.370802 3.608713 4.167157 2.381485 2.624898 3.580205 3.074527 4.728785 4.498143 1.392241 3.780376 4.506134 3.397849 0.000000 3.697762 1.286735 2.418456 4.124877 2.619005 3.440869 3.967485 4.827708 5.100820 1.467790 2.999224 3.536854 3.903652 2.381806 0.000000 4.158386 2.346248 1.367920 3.587388 4.035958 4.841795 5.211721 6.279441 6.481562 2.618641 4.449809 4.897635 4.996069 2.811174 1.531859 0.000000 2.377618 4.116931 3.666136 1.286537 4.057107 4.951730 4.588884 6.214114 6.033953 2.600842 5.025537 5.642609 4.619772 1.536732 2.848399 2.373875 0.000000 3.731326 3.641943 2.405582 2.414975 4.631067 5.490681 5.505242 6.890583 6.905378 3.087808 5.305025 5.820134 5.339504 2.597878 2.578016 1.377374 1.445695 0.000000 4.944585 4.895990 2.965441 2.952812 6.137486 6.963501 6.964677 8.383204 8.388959 4.594091 6.761617 7.216162 6.708206 3.987114 3.985833 2.553606 2.570324 1.506996 0.000000 2.099047 5.042444 6.542049 4.612452 2.221511 2.868969 1.096786 3.050301 2.189440 2.783557 3.462784 4.378450 2.901166 2.742107 4.245150 5.289939 4.202431 5.329061 6.720559 0.000000 3.190683 4.865630 6.530227 5.354596 2.216921 3.440062 1.105809 3.397206 2.226547 3.026804 2.606536 4.732142 4.148802 3.384221 4.271792 5.414972 4.769307 5.660883 7.065121 1.769268 0.000000 5.652141 4.970373 7.421723 7.827679 2.981928 2.202770 3.213040 1.106109 2.208236 4.444854 3.022467 2.600578 3.453807 5.488459 5.175416 6.689039 6.943392 7.466187 8.963284 3.976926 3.924657 0.000000 5.212723 5.725816 7.924124 7.496388 3.403360 2.206727 3.290139 1.105532 2.227262 4.665187 4.152219 3.032035 2.598915 5.364778 5.635101 7.022109 6.815296 7.557508 9.017528 3.578077 4.262661 1.774188 0.000000 5.050279 5.787177 7.996418 7.433492 3.064848 3.304166 2.213092 2.207157 1.105071 4.526192 3.084920 4.396394 4.314756 5.246532 5.623706 7.042095 6.760270 7.552944 9.037919 3.039523 2.415064 2.340661 2.931011 0.000000 4.415641 6.366022 8.359934 6.945543 3.383347 3.261756 2.202504 2.223580 1.104615 4.629384 4.129352 4.642750 3.611271 4.986187 5.946890 7.245570 6.495227 7.516689 8.962092 2.357364 2.812855 2.978721 2.391520 1.772007 0.000000 4.435355 3.239537 5.128282 5.895932 2.197262 3.579157 2.774343 3.984715 3.610266 2.754918 1.106319 4.134502 4.787561 3.788485 3.168329 4.409085 4.893265 5.158234 6.543345 3.682821 2.438427 4.000667 5.077788 3.510802 4.615660 0.000000 5.100553 3.873465 6.228973 6.995480 2.197980 2.846721 2.640751 2.693400 2.627273 3.499070 1.103324 3.324928 4.317834 4.666889 4.071063 5.543770 6.009512 6.380422 7.847779 3.718231 2.735487 2.387050 3.782045 2.345849 3.719055 1.780659 0.000000 5.092365 2.211694 4.640689 6.448733 2.235267 2.927865 3.490544 3.600139 3.958407 2.852399 1.098329 2.808346 4.305772 4.216352 2.769059 4.195890 5.276913 5.273058 6.671941 4.378053 3.683048 3.379597 4.627495 4.006535 5.045600 1.784399 1.788505 0.000000 5.861437 4.186432 6.339413 7.464367 3.604589 2.179645 4.602775 2.785398 4.275716 4.342171 4.081317 1.107327 2.742939 5.365868 4.559297 5.838566 6.490440 6.707747 8.060822 5.008692 5.542208 2.775486 2.861670 4.860749 4.915920 5.164083 4.143825 3.840590 0.000000 5.086513 2.550900 4.557581 6.239155 2.995656 2.213124 4.399246 3.537707 4.674121 3.156695 3.472661 1.103746 2.771679 4.244611 2.960604 4.134622 5.136165 5.109013 6.418637 4.779285 5.202400 3.676492 3.994767 5.285792 5.470260 4.397151 3.995823 3.012535 1.786693 0.000000 5.775437 3.116852 5.591222 7.325529 2.915453 2.210741 4.143527 2.826926 4.009310 3.763809 2.728598 1.103547 3.498758 5.062508 3.777265 5.201291 6.203656 6.267809 7.666298 4.861384 4.820812 2.448528 3.483851 4.294889 4.946036 3.790138 2.819825 2.239049 1.784491 1.781634 0.000000 2.865270 5.049063 6.538309 4.972215 2.821947 2.223051 2.739761 2.800374 3.046419 3.201979 4.322398 3.499708 1.103883 3.246373 4.386063 5.388939 4.521580 5.499862 6.843346 2.220370 3.780343 3.863548 2.786714 4.142660 3.088478 4.967572 4.607969 4.869158 3.757493 3.808514 4.386222 0.000000 3.291982 3.941292 5.210058 4.640483 2.912805 2.213847 3.673287 3.528276 4.216817 2.723890 4.293681 2.777788 1.106064 2.977528 3.377618 4.231823 3.926706 4.516102 5.806043 3.417294 4.640486 4.335597 3.674559 5.203931 4.595617 5.006793 4.856870 4.454793 3.120142 2.577163 3.803347 1.786495 0.000000 4.465294 5.120393 6.797073 6.236985 3.558878 2.189235 3.973030 2.800497 3.826342 4.057310 4.800832 2.728560 1.106030 4.472928 4.830093 5.898498 5.614120 6.276499 7.588484 3.810907 5.072918 3.603022 2.431977 4.814837 3.995711 5.702132 4.983021 5.031329 2.490279 3.077384 3.754777 1.786434 1.783441 0.000000 1.021334 5.514037 5.747231 1.834099 4.089881 4.866710 3.857543 5.729863 5.202145 3.233615 5.361050 6.033111 4.259312 1.909740 4.271564 4.390968 2.199363 3.644913 4.612404 3.037696 4.071044 6.665324 6.152624 6.022535 5.311497 5.277994 6.080185 5.979160 6.732943 5.871391 6.703394 3.644335 3.946054 5.211010 0.000000 5.811579 4.902698 2.604085 3.978359 6.627355 7.337315 7.629391 8.821603 8.985424 5.113707 7.141322 7.361986 7.136216 4.737107 4.230802 2.710895 3.454489 2.159453 1.101561 7.471853 7.782690 9.319368 9.452806 9.618978 9.625490 6.991320 8.239170 6.884313 8.171955 6.459638 7.768078 7.419430 6.176973 7.943028 5.570599 0.000000 5.334375 5.427234 3.486092 3.275021 6.594282 7.605722 7.310104 8.948009 8.798745 5.084764 7.080375 7.936865 7.464961 4.449249 4.527454 3.146810 3.050727 2.166192 1.106547 7.098773 7.244955 9.503170 9.654055 9.362023 9.379934 6.692287 8.160876 7.044227 8.848221 7.203028 8.296084 7.522770 6.642629 8.409491 4.948289 1.784848 0.000000 4.962856 5.680511 3.912036 2.679323 6.605413 7.317904 7.305187 8.726058 8.716629 5.072340 7.423207 7.665866 6.832794 4.236105 4.681761 3.372654 2.732398 2.155287 1.102842 6.902328 7.474082 9.406293 9.257929 9.453894 9.175470 7.261724 8.480304 7.415354 8.428283 6.880194 8.239080 6.870638 5.894139 7.658843 4.452307 1.802667 1.775253 0.000000 5.812216 1.892667 1.016153 5.494463 4.746488 5.333689 6.177696 6.730800 7.201940 3.742637 4.664845 4.851915 5.818025 4.444573 2.275651 1.908599 4.274100 3.199114 3.954403 6.519493 6.394903 6.853109 7.515126 7.609023 8.117461 4.743176 5.680240 3.980738 5.753207 3.993793 4.863371 6.474848 5.133568 6.559038 6.195848 3.607198 4.458672 4.875215 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:19,12,13,11,9,8,7,18,10,16,17,15,14,6,5,3,4,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:39OO1OO1CCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s5;s6;s6;s1s10;s2s10;s3s15;s4s14;s16s17;s18;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6530743 0.2823478 0.2299294 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= 11935 NPrTT= 60490 LenC2= 10951 LenP2D= 35861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.55D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.870210433400 -883.014220709387 -0.144010275987 -883.054685602281 -0.040464892894 -882.396037161903 0.658648440379 -883.302039164945 -0.906002003042 -883.333367911307 -0.031328746362 -883.337643314938 -0.004275403631 -883.351240755143 -0.013597440205 -883.351893478349 -0.000652723206 -883.352022340728 -0.000128862379 -883.352028059997 -0.000005719269 -883.351882826992 0.000145233005 -883.351882317304 0.000000509689 -883.351883228791 -0.000000911487 -883.351883157486 0.000000071305 -883.351883542155 -0.000000384669 -883.351883555233 -0.000000013078 -883.351883556799 -0.000000001566 -883.351883557101 -0.000000000302 -883.351883557131 -0.000000000030 -883.351883557139 -0.000000000008 -883.351883557 21 8.790210732440e+02 -5.158575140250e+03 1.847449324218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037408. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.05D+03 2.18D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.03D+02 2.40D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.42D+00 1.05D-01. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.29D-04 1.46D-03. 68 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.11D-08 1.78D-05. 7 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 5.49D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.17D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.795 -10.404 201.024 4.433 -3.582 121.846 330.727 -86.933 666.283 14.084 -34.120 198.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3700.500S 2017-09-10T02:08:43.000+02:00 -18.82525 -18.82182 -18.79220 -18.79075 -10.01990 -10.01737 -10.00878 -10.00767 -9.94468 -9.94459 -9.92426 -9.91023 -9.90323 -9.88517 -9.88331 -9.87904 -9.87557 -9.87439 -9.87148 -1.02333 -1.02060 -0.96890 -0.96715 -0.79564 -0.77079 -0.73115 -0.68259 -0.66764 -0.65278 -0.63161 -0.61357 -0.59439 -0.57941 -0.56705 -0.54768 -0.53387 -0.49961 -0.48862 -0.47292 -0.46536 -0.43329 -0.42358 -0.41401 -0.40418 -0.39841 -0.39313 -0.39198 -0.38933 -0.38060 -0.36899 -0.35604 -0.35011 -0.34669 -0.34228 -0.34072 -0.33875 -0.33629 -0.33206 -0.32817 -0.31561 -0.30703 -0.29333 -0.28564 -0.27536 -0.26935 -0.26750 -0.25849 -0.25429 -0.24559 -0.24095 -0.21761 -0.16221 -0.04659 -0.04510 0.03638 0.06029 0.06671 0.07427 0.09467 0.09710 0.09920 0.10458 0.11253 0.11552 0.12496 0.12885 0.13738 0.14026 0.14613 0.14712 0.14963 0.15672 0.15911 0.16576 0.16887 0.17384 0.18247 0.18394 0.18740 0.19392 0.19767 0.20739 0.21398 0.21828 0.22206 0.22845 0.23152 0.23856 0.24968 0.25260 0.26462 0.26922 0.27319 0.28019 0.28192 0.28502 0.30279 0.30459 0.31063 0.31401 0.32189 0.33347 0.33500 0.34325 0.35157 0.36075 0.37289 0.37585 0.39154 0.39975 0.40543 0.40803 0.41384 0.41777 0.42515 0.42989 0.43184 0.44272 0.45908 0.46371 0.47166 0.48169 0.48513 0.49775 0.50566 0.51769 0.52906 0.53070 0.54047 0.55450 0.57015 0.58322 0.59481 0.61644 0.61894 0.64013 0.64743 0.67783 0.69223 0.71813 0.72616 0.73706 0.74728 0.78233 0.79786 0.84160 0.85177 0.86083 0.87479 0.88858 0.89230 0.91141 0.92115 0.94075 0.95654 0.97165 0.98041 0.99097 1.00057 1.01097 1.02354 1.03343 1.05947 1.06860 1.08091 1.09141 1.10949 1.11881 1.12151 1.13486 1.14111 1.16763 1.17159 1.18278 1.19091 1.19956 1.22038 1.22934 1.25458 1.27166 1.27283 1.33488 1.35876 1.37418 1.39633 1.42631 1.54246 1.58360 1.71062 1.73596 1.81552 22.29197 22.50701 22.54681 22.56214 22.58734 22.60288 22.61699 22.63578 22.66157 22.68065 22.68339 22.70907 22.72598 22.73970 22.76360 41.46400 41.51853 41.52750 41.56051 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 O O O 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 H H H H H H -0.403155 -0.272488 -0.370868 -0.259226 0.268067 0.338545 -0.558484 -0.505178 -0.465308 0.304934 -0.822136 -0.763089 -0.768023 -0.079930 -0.030687 -0.010220 -0.045304 0.285500 -0.775865 0.284831 0.215199 0.225855 0.204641 0.224370 0.215789 0.210794 0.232947 0.274939 0.204101 0.229390 0.227322 0.239394 0.208846 0.212292 0.388194 0.249885 0.244204 0.251157 0.388763 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 O O O C C C C C C C C C C C C C C C -0.014961 -0.272488 0.017894 -0.259226 0.268067 0.338545 -0.058453 -0.074682 -0.025149 0.304934 -0.103456 -0.102276 -0.107490 -0.079930 -0.030687 -0.010220 -0.045304 0.285500 -0.030618 0.00000 -1.13467868e-01 5.77948455e-02 -3.81113194e-02 2.10795367e+02 -1.04036889e+01 2.01023824e+02 4.43315417e+00 -3.58184690e+00 1.21845935e+02 -15.8980 -14.0414 -2.2297 0.0001 0.0006 0.0009 7.5486 29.3096 47.0559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0735 28.2368 46.8995 69.5135 101.3022 122.2426 127.9779 153.8347 180.8582 209.2145 221.7737 234.2456 251.7710 256.9484 262.5674 288.7614 309.4005 332.1909 348.0319 356.1799 369.0843 384.3916 399.2494 412.2464 433.5479 455.4149 465.6648 486.6928 502.7535 565.4820 582.3229 624.2018 654.1945 706.9898 714.3275 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