Gaussian 09 GINC-KIMIK2034 CBGUSER 000271429 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:24,21,23,22,20,19,12,13,16,17,8,9,18,15,7,14,10,11,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1/rA:42OOO1ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s2s3s7;s1s5s6;s9;s9;s1;s6s14;s12;s13;s4s16s17;s14;s15;s2;s19;s20s22;s21;s7;s8;s8;s5;s12;s13;s16;s17;s19;s20;s21;s21;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30435.inp" -scrdir="/scratch/" chk=000271429.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 000271429 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 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 R43 R44 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 21 22 22 23 24 24 24 11 14 10 21 10 18 42 7 11 28 11 15 8 10 25 9 26 27 12 13 16 29 17 30 15 19 20 18 31 18 32 22 33 23 34 24 35 36 23 37 38 39 40 41 1.4361 1.404 1.3613 1.4683 1.2081 1.3748 0.9883 1.4864 1.3875 1.0292 1.3339 1.4213 1.5427 1.536 1.1312 1.502 1.1103 1.1138 1.4066 1.403 1.3918 1.0915 1.3961 1.092 1.4334 1.3858 1.395 1.4055 1.0876 1.402 1.0851 1.4 1.0858 1.3984 1.088 1.5126 1.1039 1.1059 1.4068 1.09 1.0903 1.0964 1.1004 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 18 7 7 11 11 5 5 5 8 8 10 7 7 7 9 9 26 8 8 12 2 2 3 1 1 5 9 9 16 9 9 17 1 1 15 6 6 14 12 12 18 13 13 18 4 4 16 14 14 22 15 15 23 2 2 2 24 24 35 19 19 23 20 20 22 21 21 21 39 39 40 1 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 21 42 11 28 28 15 8 10 25 10 25 25 9 26 27 26 27 27 12 13 13 3 7 7 5 6 6 16 29 29 17 30 30 15 19 19 14 20 20 18 31 31 18 32 32 16 17 17 22 33 33 23 34 34 24 35 36 35 36 36 23 37 37 22 38 38 39 40 41 40 41 41 103.1234 118.3743 112.134 117.1142 115.7183 115.8634 105.0408 113.2765 105.6126 108.7058 109.4348 109.8527 109.8543 111.0295 110.5104 108.9401 110.9144 110.0013 105.2732 120.1495 119.9799 119.8698 124.2427 108.2639 127.493 112.6949 114.6941 132.445 120.634 119.8831 119.4827 120.616 119.9235 119.4603 108.5776 127.7163 123.706 108.5507 131.9878 119.4613 118.3088 121.9424 119.7481 118.2851 120.5146 121.2002 115.1189 122.5948 122.2862 115.5703 122.0139 122.4157 117.2916 120.7432 121.9651 109.698 108.3594 100.3383 113.0572 113.47 111.0633 121.8535 119.0434 119.1031 122.1173 119.0397 118.843 111.5572 111.4651 111.4587 107.6134 107.546 106.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 21 21 10 10 10 42 42 11 11 11 28 28 28 7 7 28 28 15 15 11 11 5 5 5 10 10 10 25 25 25 5 5 8 8 25 25 7 7 26 26 27 27 8 8 13 13 8 8 12 12 9 9 29 29 9 9 30 30 1 1 19 19 1 1 15 15 6 6 14 14 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 2 2 2 35 35 35 36 36 36 19 19 37 37 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 11 11 14 14 10 10 21 21 21 18 18 7 7 7 7 7 7 11 11 11 11 11 11 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 23 23 23 23 5 6 15 19 3 7 24 35 36 16 17 8 10 25 8 10 25 1 6 1 6 1 5 14 20 9 26 27 9 26 27 9 26 27 2 3 2 3 2 3 12 13 12 13 12 13 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 6 20 6 20 22 33 22 33 23 34 23 34 4 17 4 17 4 16 4 16 23 37 23 37 22 38 22 38 39 40 41 39 40 41 39 40 41 20 38 20 38 -174.7261 1.1835 -0.6596 179.4568 -3.7862 175.9822 -75.304 48.5526 165.0056 -179.6689 0.457 73.7468 -166.4976 -48.6628 -68.4952 51.2605 169.0953 -164.849 20.1894 -22.6614 162.377 -1.1757 173.708 0.6828 -179.484 -176.8022 59.683 -55.5134 65.6515 -57.8632 -173.0596 -55.0325 -178.5472 66.2564 125.8597 -54.3815 -111.8847 67.8741 8.7984 -171.4428 -98.6877 80.9868 24.5953 -155.7301 140.6484 -39.6771 179.6736 -0.1622 -0.0013 -179.837 -179.7061 0.1687 -0.0306 179.8442 -0.0021 179.6856 179.8344 -0.478 0.0642 179.9768 -179.8112 0.1014 0.0205 -179.837 179.9098 0.0523 179.7669 -0.3247 -0.1005 179.808 -179.7939 0.3485 0.0244 -179.8333 -179.8366 0.038 0.4687 -179.6567 179.7964 -0.0688 -0.1156 -179.9808 0.0763 -179.9932 -179.8318 0.0987 -0.0471 -179.9604 179.8087 -0.1046 -166.3443 -46.017 73.4187 72.592 -167.0806 -47.645 -55.0443 65.2831 -175.2813 -0.0047 179.9088 -179.9352 -0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13341 LenP2D= 41624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.63D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00268 0.00581 0.00631 0.00736 0.00791 0.00893 0.01421 0.01534 0.01684 0.01813 0.01905 0.02017 0.02023 0.02036 0.02037 0.02064 0.02065 0.02070 0.02077 0.02084 0.02096 0.02106 0.02115 0.02129 0.02133 0.02159 0.02190 0.02263 0.02894 0.03999 0.04675 0.04937 0.05123 0.05396 0.05485 0.05673 0.05885 0.05979 0.06336 0.09325 0.11662 0.12996 0.13768 0.15599 0.15614 0.15957 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16033 0.16045 0.16138 0.17362 0.19008 0.20946 0.21996 0.22006 0.22192 0.22285 0.22682 0.22971 0.23911 0.24200 0.24496 0.24908 0.24986 0.25018 0.25265 0.25600 0.26155 0.26543 0.28390 0.30107 0.30941 0.31157 0.32176 0.32569 0.32647 0.33069 0.33260 0.33645 0.33722 0.34115 0.34596 0.34644 0.34789 0.34823 0.34851 0.34998 0.35063 0.35166 0.35326 0.35508 0.36223 0.38545 0.40680 0.41296 0.41663 0.42397 0.42879 0.43064 0.43447 0.44920 0.45102 0.45561 0.45603 0.46281 0.47105 0.48204 0.49606 0.49943 0.50462 0.51881 0.56351 0.87546 RFO step: Lambda=-9.17616239D-08. 1 2 3 0.00162357 0.00000125 0.00000000 0.00000069 0.00000012 0.00000012 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 R43 R44 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 2.70493 2.69707 2.60154 2.83954 2.37766 2.66024 1.86946 2.77198 2.56710 1.93372 2.52042 2.69143 2.97999 2.88747 2.08665 2.86698 2.08921 2.08928 2.67944 2.68040 2.66350 2.07341 2.66572 2.07345 2.69352 2.63691 2.66283 2.67033 2.06754 2.67643 2.07523 2.68330 2.06576 2.67703 2.06688 2.89129 2.08646 2.08039 2.68486 2.06926 2.07017 2.08963 2.08464 2.08445 1.79382 2.04112 1.93313 2.10794 2.06185 2.11303 1.81830 1.94507 1.85853 1.91088 1.94936 1.88326 1.91677 1.99254 1.89563 1.82685 1.94558 1.91551 1.88117 2.12500 2.09436 2.06379 2.17716 1.94669 2.15930 2.02525 2.01758 2.24033 2.11957 2.08471 2.07888 2.11376 2.08345 2.08591 1.87913 2.23370 2.17035 1.91592 2.28532 2.08194 2.08315 2.12394 2.07607 2.08643 2.09608 2.10064 2.03947 2.14408 2.09962 2.01984 2.13336 2.12999 2.05294 2.10839 2.12186 1.93323 1.88905 1.79828 1.95014 1.95852 1.92785 2.11634 2.08001 2.08684 2.12497 2.08027 2.07794 1.91036 1.93206 1.93729 1.89095 1.88585 1.90616 -3.12932 0.00522 -0.00146 3.14009 -0.04869 3.08412 -1.47350 0.66999 2.71203 -3.13167 0.00461 1.31770 -2.83568 -0.76440 -1.79486 0.33494 2.40622 -3.14029 0.00941 -0.02859 3.12112 -0.00655 3.12695 0.00522 -3.13872 -2.87954 1.22089 -0.78477 1.32723 -0.85552 -2.86119 -0.78109 -2.96384 1.31368 2.72108 -0.42919 -1.43502 1.69789 0.65366 -2.49661 -1.91396 1.23714 0.24207 -2.89002 2.32490 -0.80719 -3.13746 -0.00350 -0.00521 3.12875 3.14143 0.01205 0.00901 -3.12037 -0.00274 3.13130 -3.13672 -0.00269 -0.00483 -3.13830 3.12452 -0.00894 -0.00226 3.14137 3.13937 -0.00018 -3.14103 -0.00017 0.00052 3.14137 -3.13939 0.00269 -0.00033 -3.14144 -3.13969 0.00708 0.00926 -3.12716 -3.13946 -0.00336 -0.00601 3.13009 -0.00035 3.14099 -3.14120 0.00014 0.00049 -3.14109 -3.14159 0.00002 -3.04222 -0.95902 1.16083 1.13333 -3.06666 -0.94681 -1.04305 1.04014 -3.12319 -0.00015 3.14143 -3.14149 0.00009 0.00007 -0.00003 0.00002 -0.00002 -0.00007 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00005 0.00004 0.00002 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00102 -0.00100 0.00076 0.00097 0.00059 0.00080 0.00068 0.00088 -0.00086 -0.00080 -0.00095 -0.00089 -0.00113 -0.00107 0.00007 -0.00001 0.00002 -0.00006 -0.00007 -0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00005 0.00012 0.00004 0.00003 -0.00003 -0.00004 0.00035 0.00007 0.00037 0.00009 -0.00010 0.00001 -0.00013 -0.00001 -0.00037 -0.00029 -0.00002 0.00006 0.00009 0.00005 0.00002 -0.00002 -0.00009 -0.00005 -0.00009 -0.00005 0.00010 0.00007 -0.00002 -0.00005 -0.00001 0.00001 -0.00009 -0.00007 0.00011 0.00021 0.00004 0.00000 0.00010 -0.00007 0.00013 0.00023 0.00005 -0.00003 -0.00005 0.00000 -0.00002 0.00023 -0.00006 0.00006 -0.00014 -0.00011 0.00002 0.00002 -0.00013 -0.00010 -0.00007 -0.00004 0.00001 -0.00014 -0.00006 0.00007 0.00007 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00002 -0.00006 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00010 0.00011 0.00003 -0.00023 0.00016 0.00012 -0.00003 -0.00026 0.00010 0.00004 0.00000 0.00007 0.00005 0.00005 0.00003 0.00008 0.00000 -0.00004 -0.00012 -0.00008 0.00006 0.00002 -0.00006 -0.00003 0.00009 -0.00010 0.00005 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00006 -0.00006 0.00008 -0.00001 -0.00006 0.00001 -0.00007 0.00005 -0.00005 -0.00003 0.00008 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00010 0.00003 -0.00004 -0.00009 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00008 0.00006 -0.00009 -0.00060 -0.00053 -0.00001 0.00002 0.00004 0.00011 -0.00013 -0.00015 -0.00012 -0.00025 -0.00024 0.00006 -0.00002 0.00012 -0.00204 -0.00213 -0.00199 -0.00092 -0.00101 0.00124 0.00116 0.00082 0.00090 -0.00078 -0.00034 -0.00051 -0.00057 -0.00048 -0.00047 -0.00052 -0.00043 -0.00058 -0.00063 -0.00055 0.00159 0.00165 0.00133 0.00140 0.00145 0.00152 -0.00130 -0.00123 -0.00123 -0.00116 -0.00141 -0.00134 0.00006 -0.00003 -0.00001 -0.00010 -0.00004 -0.00007 0.00003 0.00000 -0.00004 0.00001 0.00005 0.00010 0.00001 -0.00002 0.00003 0.00001 0.00049 0.00011 0.00046 0.00009 -0.00018 -0.00002 -0.00015 0.00001 -0.00046 -0.00035 0.00001 0.00012 0.00009 0.00007 0.00004 0.00002 -0.00007 -0.00005 -0.00004 -0.00003 0.00012 0.00009 -0.00004 -0.00007 -0.00003 0.00002 -0.00014 -0.00009 -0.00004 0.00006 -0.00007 -0.00009 0.00001 -0.00012 -0.00004 0.00006 -0.00007 -0.00003 -0.00008 0.00000 -0.00005 2.70516 2.69700 2.60161 2.83939 2.37756 2.66026 1.86948 2.77185 2.56700 1.93365 2.52038 2.69144 2.97985 2.88742 2.08671 2.86705 2.08920 2.08931 2.67939 2.68034 2.66351 2.07341 2.66568 2.07345 2.69353 2.63689 2.66277 2.67029 2.06752 2.67640 2.07519 2.68326 2.06574 2.67701 2.06686 2.89126 2.08645 2.08041 2.68481 2.06925 2.07016 2.08962 2.08461 2.08443 1.79372 2.04123 1.93316 2.10771 2.06201 2.11315 1.81826 1.94481 1.85863 1.91092 1.94936 1.88333 1.91682 1.99259 1.89566 1.82693 1.94558 1.91548 1.88104 2.12492 2.09442 2.06381 2.17711 1.94666 2.15939 2.02515 2.01763 2.24039 2.11957 2.08474 2.07885 2.11376 2.08351 2.08585 1.87921 2.23369 2.17029 1.91594 2.28526 2.08199 2.08311 2.12390 2.07615 2.08640 2.09608 2.10067 2.03946 2.14404 2.09967 2.01986 2.13338 2.12994 2.05292 2.10836 2.12190 1.93333 1.88909 1.79824 1.95005 1.95848 1.92789 2.11636 2.07998 2.08685 2.12496 2.08028 2.07795 1.91034 1.93209 1.93723 1.89102 1.88591 1.90607 -3.12992 0.00469 -0.00147 3.14011 -0.04864 3.08423 -1.47363 0.66984 2.71191 -3.13192 0.00437 1.31777 -2.83571 -0.76429 -1.79690 0.33281 2.40423 -3.14122 0.00840 -0.02734 3.12228 -0.00574 3.12785 0.00444 -3.13907 -2.88006 1.22032 -0.78525 1.32676 -0.85605 -2.86162 -0.78167 -2.96448 1.31313 2.72266 -0.42754 -1.43369 1.69929 0.65511 -2.49510 -1.91526 1.23591 0.24084 -2.89118 2.32350 -0.80853 -3.13740 -0.00353 -0.00522 3.12866 3.14139 0.01199 0.00904 -3.12037 -0.00277 3.13131 -3.13667 -0.00259 -0.00483 -3.13833 3.12456 -0.00894 -0.00177 3.14148 3.13984 -0.00010 -3.14121 -0.00020 0.00037 3.14138 -3.13985 0.00233 -0.00032 -3.14133 -3.13960 0.00715 0.00930 -3.12714 -3.13953 -0.00341 -0.00606 3.13006 -0.00023 3.14108 -3.14124 0.00007 0.00046 -3.14107 3.14146 -0.00007 -3.04226 -0.95896 1.16076 1.13323 -3.06665 -0.94693 -1.04310 1.04021 -3.12326 -0.00018 3.14135 -3.14149 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.006730 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014759e-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 R43 R44 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 21 22 22 23 24 24 24 11 14 10 21 10 18 42 7 11 28 11 15 8 10 25 9 26 27 12 13 16 29 17 30 15 19 20 18 31 18 32 22 33 23 34 24 35 36 23 37 38 39 40 41 1.4314 1.4272 1.3767 1.5026 1.2582 1.4077 0.9893 1.4669 1.3585 1.0233 1.3338 1.4242 1.5769 1.528 1.1042 1.5171 1.1056 1.1056 1.4179 1.4184 1.4095 1.0972 1.4106 1.0972 1.4253 1.3954 1.4091 1.4131 1.0941 1.4163 1.0982 1.4199 1.0932 1.4166 1.0937 1.53 1.1041 1.1009 1.4208 1.095 1.0955 1.1058 1.1031 1.103 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 18 7 7 11 11 5 5 5 8 8 10 7 7 7 9 9 26 8 8 12 2 2 3 1 1 5 9 9 16 9 9 17 1 1 15 6 6 14 12 12 18 13 13 18 4 4 16 14 14 22 15 15 23 2 2 2 24 24 35 19 19 23 20 20 22 21 21 21 39 39 40 1 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 21 42 11 28 28 15 8 10 25 10 25 25 9 26 27 26 27 27 12 13 13 3 7 7 5 6 6 16 29 29 17 30 30 15 19 19 14 20 20 18 31 31 18 32 32 16 17 17 22 33 33 23 34 34 24 35 36 35 36 36 23 37 37 22 38 38 39 40 41 40 41 41 102.7785 116.9473 110.7603 120.7759 118.135 121.0678 104.1807 111.4446 106.4859 109.4856 111.6898 107.9031 109.8226 114.1641 108.6116 104.6706 111.4738 109.7509 107.783 121.7534 119.998 118.2464 124.7424 111.5368 123.7188 116.0383 115.5988 128.3614 121.4423 119.4452 119.111 121.1095 119.3731 119.5137 107.6665 127.9816 124.3519 109.7743 130.9394 119.2861 119.3558 121.6927 118.9501 119.5439 120.0968 120.3577 116.8532 122.8466 120.2995 115.7284 122.2323 122.0392 117.6245 120.8016 121.5739 110.7659 108.2348 103.0338 111.7347 112.2147 110.4579 121.2571 119.1756 119.5674 121.752 119.1907 119.0574 109.4554 110.6991 110.9986 108.3433 108.0514 109.2149 -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 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 14 14 11 11 21 21 10 10 10 42 42 11 11 11 28 28 28 7 7 28 28 15 15 11 11 5 5 5 10 10 10 25 25 25 5 5 8 8 25 25 7 7 26 26 27 27 8 8 13 13 8 8 12 12 9 9 29 29 9 9 30 30 1 1 19 19 1 1 15 15 6 6 14 14 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 2 2 2 35 35 35 36 36 36 19 19 37 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 11 11 14 14 10 10 21 21 21 18 18 7 7 7 7 7 7 11 11 11 11 11 11 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 23 23 23 5 6 15 19 3 7 24 35 36 16 17 8 10 25 8 10 25 1 6 1 6 1 5 14 20 9 26 27 9 26 27 9 26 27 2 3 2 3 2 3 12 13 12 13 12 13 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 6 20 6 20 22 33 22 33 23 34 23 34 4 17 4 17 4 16 4 16 23 37 23 37 22 38 22 38 39 40 41 39 40 41 39 40 41 20 38 20 -179.2967 0.299 -0.0837 179.9139 -2.7896 176.7071 -84.4256 38.3876 155.388 -179.4314 0.2642 75.4989 -162.4727 -43.7971 -102.8378 19.1906 137.8662 -179.9256 0.5394 -1.638 178.827 -0.3754 179.1613 0.299 -179.8356 -164.9858 69.9519 -44.9641 76.0444 -49.0179 -163.934 -44.7534 -169.8157 75.2683 155.9063 -24.591 -82.2207 97.282 37.4518 -143.0455 -109.6616 70.8829 13.8696 -165.586 133.2071 -46.2484 -179.763 -0.2003 -0.2983 179.2645 179.9907 0.6907 0.5163 -178.7838 -0.1567 179.41 -179.7209 -0.1541 -0.277 -179.8116 179.0221 -0.5125 -0.1294 179.9872 179.8728 -0.0105 -179.9675 -0.01 0.0298 179.9873 -179.8737 0.1539 -0.019 -179.9914 -179.8908 0.4054 0.5305 -179.1733 -179.8778 -0.1923 -0.3445 179.341 -0.02 179.9657 -179.9776 0.0081 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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 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 0 308.20359999999977 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4.721379 3.455973 6.028740 6.659191 3.916758 2.179336 8.214109 7.004608 3.450169 1.098166 2.187238 9.481505 7.275638 6.526021 9.659055 8.668701 6.825796 4.675852 5.594937 4.840883 7.398795 5.013910 2.501872 4.342866 0.000000 2.863768 8.737614 7.534996 12.458453 5.229800 4.511404 6.585839 7.169911 8.499820 7.570439 4.172005 9.728610 8.711545 2.183858 3.487055 10.961516 10.062615 11.107821 1.093152 3.996156 9.905987 2.204113 3.475085 10.730520 6.765576 7.413999 6.495597 5.279044 9.823269 7.939105 11.909762 10.395343 0.000000 4.484528 7.744121 7.931463 9.129403 5.326749 2.905633 5.696021 5.799338 6.342495 7.165619 4.119568 7.734454 5.736824 3.445822 2.181802 8.488928 6.703599 8.033759 3.996793 1.093746 9.225068 3.474256 2.196735 10.055333 5.216421 6.634953 4.904940 6.191042 8.365407 4.687271 9.566678 6.586281 5.089898 0.000000 6.929575 2.124895 2.483776 7.652062 4.794864 6.793979 4.066250 4.996639 5.229915 2.588230 6.055689 5.227041 6.007605 8.138461 8.054173 5.985148 6.679007 6.663722 9.385545 9.295825 1.104105 10.459291 10.415479 2.193418 4.362585 4.986438 5.983731 4.579420 4.998767 6.378763 6.346535 7.463521 9.637433 9.494772 0.000000 7.770385 2.053281 3.778226 6.363741 5.537523 7.086806 4.436425 5.161621 4.881604 3.269425 6.664758 4.759589 5.357655 8.803053 8.430406 5.129966 5.688431 5.577147 10.124757 9.516444 1.100894 11.031786 10.759029 2.196936 4.384506 5.396947 6.166448 5.634815 4.822392 5.840831 5.465619 6.364598 10.543487 9.509518 1.811269 0.000000 4.686813 10.250998 9.474102 13.060871 6.892971 5.313673 8.018938 8.419060 9.519847 9.245614 5.596556 10.855899 9.395296 3.383635 3.912731 11.928920 10.606533 11.812556 2.175135 3.460966 11.568254 1.095007 2.180133 12.440499 7.941131 8.865713 7.550246 7.233659 11.151219 8.459740 12.948848 10.706189 2.533832 4.368123 11.454474 12.074966 0.000000 5.266565 9.844489 9.623917 11.628997 6.922144 4.726235 7.670553 7.877837 8.649871 9.078739 5.570693 10.032384 8.191937 3.858506 3.412270 10.889859 9.208300 10.515380 3.456752 2.172714 11.281483 2.174983 1.095489 12.153365 7.339127 8.550872 6.930200 7.572598 10.545501 7.166644 11.952198 9.101011 4.369059 2.523712 11.388417 11.639291 2.493163 0.000000 8.863934 3.447696 4.183472 6.958111 6.563240 8.484721 5.553380 5.837312 5.604812 4.198113 7.864037 4.932943 6.514460 10.062795 9.847794 5.307617 6.809440 6.257107 11.369529 11.043426 2.165802 12.408830 12.259279 1.105785 5.937681 5.595762 6.940722 6.409059 4.484620 7.242422 5.212966 7.702075 11.667639 11.116349 2.560465 2.532322 13.440362 13.201747 0.000000 8.209127 2.718299 4.019805 5.279817 5.845115 7.455739 4.605156 4.549050 4.018569 3.592028 7.042104 3.214880 4.901479 9.274989 8.865326 3.520440 5.113871 4.502158 10.637120 9.962416 2.179675 11.553947 11.251210 1.103141 4.923361 4.422171 5.640850 5.933516 2.917154 5.740913 3.512585 6.054913 11.069011 9.918834 3.106571 2.548851 12.619913 12.134740 1.790942 0.000000 7.483926 2.814787 2.896916 6.814356 5.216003 7.246308 4.320755 4.446947 4.512312 3.048768 6.536995 3.948867 5.669233 8.713149 8.575948 4.735761 6.250635 5.842705 10.001203 9.818938 2.183379 11.074545 10.989857 1.103042 4.963187 4.006245 5.525131 5.008316 3.286672 6.351434 4.816253 7.249664 10.272740 9.970982 2.515223 3.111354 12.092819 11.960793 1.787562 1.798488 0.000000 10.111832 6.461852 8.442793 0.989276 8.308291 8.101014 6.946498 6.215988 4.719696 7.303357 8.693563 4.418915 3.939160 10.417840 9.276555 3.243686 2.540434 1.986873 11.720662 9.612611 7.135446 11.966718 11.005265 7.046255 6.501856 6.827658 6.569116 9.073217 5.373936 4.662480 3.567462 2.382721 12.590129 8.934727 8.206777 6.848982 13.020463 11.439028 7.705296 6.055361 7.592585 0.000000 0.3737361 0.1161048 0.0927989 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= 260 260 260 262 262 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13339 LenP2D= 41345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.24909673011 -1105.21379845238 0.035298277733 -1105.55954343788 -0.345744985503 -1105.59086909070 -0.031325652812 -1105.69211791100 -0.101248820303 -1105.69769424155 -0.005576330551 -1105.69866401537 -0.000969773816 -1105.69880397052 -0.000139955149 -1105.69883826019 -0.000034289672 -1105.69889402775 -0.000055767558 -1105.69889438477 -0.000000357029 -1105.69889451481 -0.000000130037 -1105.69889471831 -0.000000203498 -1105.69889473568 -0.000000017369 -1105.69889473641 -0.000000000732 -1105.69889473654 -0.000000000132 -1105.69889473654 0.000000000007 -1105.69889474 17 1.101282728328e+03 -6.484166288037e+03 2.325338683839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18675873e-01 -4.11658294e-01 4.34397227e-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 42 8 8 8 8 7 7 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 0.003590176 0.003936668 -0.000725731 -0.004082477 -0.011112045 0.013294773 0.007028817 0.045199215 -0.052562295 0.022496671 -0.012324005 0.007785820 -0.004933642 -0.022535777 -0.001935157 0.011315973 0.004836822 -0.000078400 -0.007910462 0.006340217 0.010600138 -0.010219080 -0.007922970 -0.011670706 -0.005991408 0.001891563 -0.006899695 -0.016471915 -0.047105805 0.043635484 0.000740249 0.009000470 -0.000541673 -0.000985099 0.004147524 -0.004101871 -0.006383396 -0.001791005 0.003190718 0.000179981 -0.007807411 0.005017263 0.006710386 0.016098525 -0.010254985 0.001557100 -0.000653268 -0.000044777 -0.000583375 0.001139389 -0.000186800 0.001669317 0.003313188 -0.002534462 0.002969705 0.007540332 -0.004938039 0.008409759 -0.005526016 0.005421969 -0.000344200 0.003250483 0.011269482 -0.013325978 -0.002897606 -0.000845036 -0.009591136 -0.007113321 0.002899780 0.009475110 -0.001739542 -0.006576549 0.000927860 0.009638277 -0.016219475 0.000763210 0.002973827 0.003720396 0.001076398 0.004017275 0.004235235 -0.001082851 0.000838958 0.004307386 -0.000880081 0.002228166 -0.002621681 -0.003286346 -0.000599316 0.000156303 0.004074713 -0.000011486 -0.000589092 0.000830689 -0.006513661 0.005163197 -0.002116033 0.003502563 -0.002936055 0.001087486 -0.003035936 0.002246303 0.002358813 0.001690968 0.000848645 0.004896098 0.005586932 -0.002464859 -0.003530971 0.000020298 -0.000684857 -0.002352085 -0.002404294 0.001176118 0.003569527 0.004074672 0.003130620 -0.000602741 -0.001601492 0.003015219 -0.001234934 0.001605636 -0.001740750 0.000180171 -0.000177012 0.000038096 0.052562295 0.010492552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.71565007491 -1105.71571165621 -0.000061581299 -1105.71591440103 -0.000202744823 -1105.71590662942 0.000007771610 -1105.71591577081 -0.000009141382 -1105.71591591349 -0.000000142684 -1105.71591600508 -0.000000091594 -1105.71591601739 -0.000000012311 -1105.71591601810 -0.000000000707 -1105.71591601818 -0.000000000079 -1105.71591601819 -0.000000000011 -1105.71591602 11 1.100467259865e+03 -6.440130784098e+03 2.303852805860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.829741 -18.820975 -18.794368 -18.777041 -14.041028 -13.995934 -10.044165 -10.026051 -9.970695 -9.969728 -9.967087 -9.961744 -9.938028 -9.914330 -9.913111 -9.912704 -9.911645 -9.909218 -9.908138 -9.907223 -9.906760 -9.905636 -9.905588 -9.901612 -1.029979 -1.024400 -0.971366 -0.947276 -0.887932 -0.844555 -0.781933 -0.772676 -0.735471 -0.708546 -0.684785 -0.681414 -0.678933 -0.658410 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0.51532 0.25497 0.51539 0.25634 0.51569 0.25936 0.50654 0.27204 0.50814 0.24620 0.50863 0.24820 0.48502 0.16167 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 42 O O O O N N 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 -0.275710 -0.239680 -0.253982 -0.435504 -0.374251 -0.138520 -0.151882 -0.618353 0.540973 0.198444 0.156860 -0.395790 -0.371437 0.252265 0.061467 -0.358210 -0.387476 0.279871 -0.360257 -0.336006 -0.257533 -0.222841 -0.219331 -0.670677 0.296367 0.228494 0.263035 0.359009 0.225680 0.255440 0.251199 0.218449 0.250990 0.246279 0.236127 0.229703 0.228270 0.224957 0.221415 0.245661 0.243176 0.353309 0.00000 6.39714262e-01 -4.27792372e-02 5.45835414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6260 -0.1087 1.3874 2.1402 -129.6290 -129.8837 -137.6821 7.8640 7.2667 -5.7273 2.7693 2.5146 -5.2838 7.8640 7.2667 -5.7273 -119.7165 -72.5896 -32.6266 27.2124 37.6615 -4.1611 27.8339 -0.6603 46.1417 -6.2851 -10553.4395 -3002.9534 -523.4895 327.8585 -98.5770 -149.5988 -106.4504 -222.5658 -5.7622 -2098.7874 -1948.4694 -547.0713 -123.5381 99.6245 -62.6039 0 -1105.715916 5.712E-9 2.482E-5 2.0588851,1.8695134,-3.9283985,5.8466663,5.4025858,-4.258137 C01 [X(C18H18N2O4)] 0.6397143 -0.0427792 0.5458354 @ -0.000082298 0.000059744 -0.000009205 0.000026246 0.000025645 0.000015773 0.000003102 -0.000056487 0.000042243 0.000007815 -0.000003358 -0.000004203 0.000013978 0.000015086 -0.000087770 0.000016172 0.000023559 0.000045280 0.000005595 -0.000006633 0.000049476 -0.000035791 0.000055773 0.000010352 0.000022840 -0.000035536 0.000019380 -0.000021603 0.000037647 -0.000061986 0.000052541 -0.000120306 0.000039066 -0.000029797 0.000021698 -0.000003399 0.000011170 0.000020358 -0.000018181 0.000031970 0.000017552 0.000010525 -0.000002753 -0.000016007 -0.000048391 0.000027680 -0.000021646 0.000004994 0.000002743 -0.000014983 0.000005061 -0.000021836 0.000033701 -0.000019776 -0.000002420 -0.000001223 0.000015817 0.000014910 -0.000004490 -0.000005753 -0.000017258 -0.000027747 -0.000010153 0.000013181 -0.000009555 -0.000002671 -0.000001772 0.000004753 -0.000002716 0.000015301 0.000017059 0.000022361 -0.000020485 -0.000011125 0.000006563 -0.000007032 0.000002204 -0.000003189 -0.000002504 0.000000421 -0.000013076 -0.000014329 -0.000013363 0.000016436 0.000003211 0.000002990 -0.000002106 0.000007660 -0.000003365 0.000004664 -0.000008367 0.000011152 -0.000004639 0.000004304 0.000007649 -0.000012791 -0.000004728 -0.000010438 0.000002324 0.000004842 0.000001521 -0.000002873 0.000003977 0.000003002 -0.000006323 0.000002384 -0.000003800 0.000007931 0.000002348 -0.000003363 -0.000000349 0.000004023 -0.000003059 -0.000001052 -0.000010860 0.000002020 0.000005962 -0.000014944 0.000008347 -0.000005814 -0.000006140 -0.000003198 0.000000286 0.000006925 -0.000002201 0.000001924 308.20359999999977 AuxInfo=1/0/N:24,21,23,22,20,19,12,13,16,17,8,9,18,15,7,14,10,11,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1/rA:42OOO1ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s2s3s7;s1s5s6;s9;s9;s1;s6s14;s12;s13;s4s16s17;s14;s15;s2;s19;s20s22;s21;s7;s8;s8;s5;s12;s13;s16;s17;s19;s20;s21;s21;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271429 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,21,23,22,20,19,12,13,16,17,8,9,18,15,7,14,10,11,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1/rA:42OOO1ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s2s3s7;s1s5s6;s9;s9;s1;s6s14;s12;s13;s4s16s17;s14;s15;s2;s19;s20s22;s21;s7;s8;s8;s5;s12;s13;s16;s17;s19;s20;s21;s21;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31197.inp" -scrdir="/scratch/" chk=000271429-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 000271429 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 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| 0.000123 0.000036 0.051573 0.016757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.582251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.0947837136 276 648 276 86 86 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 42 42 42 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 0 308.20359999999977 AuxInfo=1/0/N:24,21,23,22,20,19,12,13,16,17,8,9,18,15,7,14,10,11,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1/rA:42OOO1ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s2s3s7;s1s5s6;s9;s9;s1;s6s14;s12;s13;s4s16s17;s14;s15;s2;s19;s20s22;s21;s7;s8;s8;s5;s12;s13;s16;s17;s19;s20;s21;s21;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.903194 0.000000 4.806491 2.335075 0.000000 9.888234 5.976767 7.883735 0.000000 2.366730 3.592699 2.716712 7.966711 0.000000 2.340405 5.180950 5.047025 8.014217 2.423471 0.000000 3.738622 2.402999 2.460136 6.573659 1.466867 2.944615 0.000000 4.452639 3.181715 3.394546 5.765544 2.515916 3.369971 1.576942 0.000000 5.819940 3.225531 4.289412 4.248414 3.860971 4.335684 2.597531 1.517141 0.000000 4.728270 1.376678 1.258206 6.810035 2.399697 4.382199 1.527986 2.569540 3.258288 0.000000 1.431389 4.731460 4.066246 8.474597 1.358452 1.333751 2.456891 3.187164 4.462992 3.675231 0.000000 7.007978 3.499197 4.647455 3.698581 4.919120 5.711755 3.626630 2.564433 1.417901 3.781980 5.705672 0.000000 6.184560 3.893799 5.305791 3.751754 4.479520 4.267336 3.266304 2.542710 1.418404 4.134485 4.774940 2.434324 0.000000 1.427227 6.929501 6.117548 10.310563 3.509432 2.331024 4.685321 5.229306 6.453652 5.872938 2.233735 7.749940 6.559719 0.000000 2.302891 6.553514 6.219592 9.256845 3.515977 1.424242 4.310514 4.695937 5.685110 5.691789 2.176714 7.059954 5.540137 1.425348 0.000000 8.266914 4.330655 5.851899 2.403252 6.194798 6.760416 4.829736 3.863224 2.466172 4.927016 6.914322 1.409463 2.824813 8.916599 8.094996 0.000000 7.575346 4.653529 6.388955 2.480014 5.847583 5.582632 4.560842 3.847378 2.463605 5.201660 6.161547 2.818613 1.410636 7.895404 6.798837 2.454005 0.000000 8.509586 4.837682 6.618560 1.407739 6.581529 6.701289 5.205461 4.358972 2.841919 5.531665 7.102797 2.436421 2.442558 8.976167 7.977906 1.413078 1.416303 0.000000 2.536794 8.282400 7.338620 11.642587 4.825456 3.670447 6.062712 6.581864 7.817395 7.196222 3.605875 9.106645 7.898667 1.395393 2.494661 10.276185 9.214068 10.320227 0.000000 3.632308 7.691420 7.566798 9.718922 4.879231 2.577624 5.518156 5.754040 6.539707 6.949245 3.565112 7.935441 6.148436 2.445847 1.409107 8.835458 7.259418 8.535278 2.903048 0.000000 7.105095 1.502618 2.792019 6.565487 4.827362 6.624566 3.804255 4.503622 4.453896 2.455194 6.056589 4.330629 5.185922 8.230709 7.968515 4.961501 5.724646 5.618677 9.545956 9.142002 0.000000 3.759340 9.193465 8.498498 11.992741 5.873755 4.219722 6.953746 7.354083 8.438696 8.211639 4.553781 9.782885 8.313162 2.384033 2.817947 10.850514 9.535984 10.736204 1.419943 2.478654 10.532418 0.000000 4.171934 8.934110 8.591319 11.119017 5.890856 3.798534 6.723545 7.001592 7.884560 8.102260 4.533416 9.265922 7.550840 2.763224 2.417344 10.206573 8.666625 9.935660 2.475560 1.416622 10.350996 1.420766 0.000000 7.898993 2.495797 3.360308 6.311894 5.566390 7.431984 4.498292 4.733277 4.533817 3.214793 6.848080 3.955307 5.489817 9.063827 8.805943 4.496284 5.897647 5.454205 10.389471 9.990253 1.530004 11.398628 11.218034 0.000000 4.033136 2.530695 3.267471 6.268237 2.109869 2.737129 1.104205 2.185538 2.718988 2.167558 2.663514 3.894673 2.886826 4.742070 4.124404 4.878982 4.109594 4.959842 6.124558 5.182173 4.010399 6.859520 6.463711 4.912380 0.000000 4.737385 3.492501 3.179273 6.252443 2.839469 4.129957 2.195866 1.105560 2.179911 2.717524 3.682524 2.687397 3.455101 5.664859 5.353808 4.089493 4.633649 4.880817 6.953940 6.483373 4.575431 7.839641 7.635312 4.528316 3.085175 0.000000 3.973977 4.162451 4.206600 6.227473 2.582476 2.693717 2.142945 1.105602 2.158179 3.455829 2.763750 3.347801 2.753803 4.522017 3.891066 4.537696 4.115164 4.839077 5.831800 4.858690 5.545095 6.494410 6.085488 5.836994 2.549622 1.786403 0.000000 2.548178 3.815902 2.283612 8.659703 1.023281 3.325981 2.148119 3.152382 4.538897 2.478390 2.080192 5.411334 5.330173 3.905044 4.231020 6.738895 6.672051 7.278386 5.083017 5.633462 4.810926 6.283218 6.504429 5.490028 2.943281 3.150326 3.352804 0.000000 7.091599 3.598592 4.301320 4.568643 4.968637 6.128963 3.813061 2.775935 2.178039 3.703024 5.901871 1.097202 3.430892 7.973352 7.458789 2.166832 3.915778 3.427174 9.304628 8.446724 4.203980 10.097922 9.717540 3.541956 4.343744 2.449778 3.647894 5.267126 0.000000 5.559925 4.265403 5.496804 4.646105 4.162537 3.443078 3.181719 2.738610 2.177727 4.326321 4.175598 3.430296 1.097225 5.760883 4.633617 3.921929 2.172274 3.435496 7.065559 5.142461 5.678442 7.383136 6.555046 6.199667 2.588758 3.794137 2.612340 5.118329 4.340062 0.000000 9.193008 4.961020 6.416056 2.595804 7.068283 7.794388 5.716499 4.754331 3.464370 5.617432 7.871473 2.191791 3.918687 9.904765 9.133654 1.094097 3.437143 2.165769 11.261725 9.899919 5.314263 11.874462 11.260837 4.569221 5.849037 4.797325 5.478179 7.519497 2.518206 5.015717 0.000000 8.054280 5.445898 7.254482 2.744951 6.509721 5.904551 5.299116 4.721379 3.455973 6.028740 6.659191 3.916757 2.179336 8.214110 7.004608 3.450169 1.098166 2.187237 9.481505 7.275638 6.526022 9.659055 8.668702 6.825797 4.675853 5.594937 4.840883 7.398795 5.013910 2.501872 4.342866 0.000000 2.863768 8.737615 7.534996 12.458453 5.229800 4.511404 6.585839 7.169910 8.499820 7.570439 4.172006 9.728610 8.711545 2.183857 3.487055 10.961516 10.062615 11.107820 1.093151 3.996156 9.905987 2.204113 3.475084 10.730520 6.765575 7.413998 6.495596 5.279044 9.823269 7.939105 11.909762 10.395342 0.000000 4.484528 7.744122 7.931463 9.129403 5.326749 2.905633 5.696021 5.799338 6.342495 7.165620 4.119569 7.734454 5.736824 3.445823 2.181803 8.488928 6.703599 8.033759 3.996793 1.093745 9.225069 3.474255 2.196736 10.055334 5.216420 6.634953 4.904940 6.191042 8.365407 4.687271 9.566678 6.586281 5.089897 0.000000 6.929575 2.124895 2.483776 7.652062 4.794864 6.793979 4.066250 4.996639 5.229915 2.588229 6.055689 5.227040 6.007604 8.138461 8.054173 5.985148 6.679006 6.663722 9.385546 9.295825 1.104105 10.459291 10.415479 2.193418 4.362585 4.986438 5.983731 4.579421 4.998766 6.378763 6.346535 7.463521 9.637433 9.494772 0.000000 7.770385 2.053281 3.778225 6.363741 5.537523 7.086806 4.436425 5.161621 4.881604 3.269425 6.664758 4.759590 5.357654 8.803053 8.430406 5.129967 5.688431 5.577147 10.124757 9.516443 1.100894 11.031786 10.759029 2.196937 4.384506 5.396947 6.166448 5.634815 4.822392 5.840831 5.465620 6.364599 10.543486 9.509518 1.811269 0.000000 4.686813 10.250998 9.474101 13.060871 6.892971 5.313673 8.018937 8.419059 9.519847 9.245615 5.596556 10.855899 9.395296 3.383635 3.912731 11.928920 10.606533 11.812556 2.175134 3.460967 11.568254 1.095007 2.180132 12.440499 7.941130 8.865713 7.550246 7.233659 11.151219 8.459740 12.948848 10.706190 2.533831 4.368123 11.454474 12.074966 0.000000 5.266565 9.844489 9.623917 11.628996 6.922144 4.726234 7.670552 7.877837 8.649871 9.078740 5.570693 10.032384 8.191937 3.858506 3.412270 10.889858 9.208300 10.515379 3.456753 2.172714 11.281484 2.174983 1.095489 12.153365 7.339126 8.550871 6.930200 7.572598 10.545501 7.166644 11.952198 9.101011 4.369059 2.523712 11.388417 11.639291 2.493164 0.000000 8.863934 3.447696 4.183473 6.958112 6.563241 8.484721 5.553380 5.837312 5.604812 4.198112 7.864037 4.932943 6.514460 10.062796 9.847794 5.307617 6.809440 6.257107 11.369529 11.043426 2.165802 12.408830 12.259280 1.105785 5.937682 5.595762 6.940722 6.409059 4.484620 7.242422 5.212966 7.702075 11.667639 11.116350 2.560465 2.532323 13.440362 13.201747 0.000000 8.209127 2.718298 4.019805 5.279817 5.845114 7.455739 4.605156 4.549050 4.018568 3.592027 7.042103 3.214880 4.901479 9.274988 8.865326 3.520440 5.113871 4.502158 10.637120 9.962416 2.179674 11.553946 11.251210 1.103141 4.923361 4.422171 5.640850 5.933516 2.917154 5.740912 3.512585 6.054913 11.069011 9.918834 3.106570 2.548851 12.619912 12.134740 1.790942 0.000000 7.483926 2.814787 2.896916 6.814356 5.216003 7.246309 4.320755 4.446947 4.512312 3.048768 6.536995 3.948867 5.669233 8.713149 8.575947 4.735761 6.250635 5.842704 10.001204 9.818937 2.183378 11.074545 10.989858 1.103042 4.963187 4.006245 5.525132 5.008316 3.286673 6.351434 4.816253 7.249664 10.272740 9.970982 2.515223 3.111354 12.092819 11.960793 1.787562 1.798488 0.000000 10.111833 6.461852 8.442793 0.989275 8.308291 8.101015 6.946498 6.215988 4.719696 7.303357 8.693563 4.418915 3.939160 10.417841 9.276555 3.243685 2.540435 1.986873 11.720662 9.612611 7.135446 11.966718 11.005265 7.046255 6.501856 6.827658 6.569116 9.073218 5.373936 4.662480 3.567461 2.382721 12.590129 8.934727 8.206777 6.848982 13.020463 11.439028 7.705296 6.055361 7.592585 0.000000 C18H18N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:24,21,23,22,20,19,12,13,16,17,8,9,18,15,7,14,10,11,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1/rA:42OOO1ONN2CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s2s3s7;s1s5s6;s9;s9;s1;s6s14;s12;s13;s4s16s17;s14;s15;s2;s19;s20s22;s21;s7;s8;s8;s5;s12;s13;s16;s17;s19;s20;s21;s21;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737362 0.1161048 0.0927989 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= 16290 NPrTT= 83994 LenC2= 13339 LenP2D= 41345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.28192043979 -1105.22179735300 0.060123086792 -1105.55834398575 -0.336546632750 -1105.60554930489 -0.047205319142 -1105.70571364713 -0.100164342238 -1105.71380344352 -0.008089796384 -1105.71554087806 -0.001737434546 -1105.71575042326 -0.000209545196 -1105.71579696704 -0.000046543779 -1105.71588838521 -0.000091418173 -1105.71588856109 -0.000000175880 -1105.71588883505 -0.000000273956 -1105.71588902217 -0.000000187124 -1105.71588904605 -0.000000023880 -1105.71588904814 -0.000000002089 -1105.71588904828 -0.000000000146 -1105.71588904828 0.000000000000 -1105.71588904826 0.000000000026 -1105.71588905 18 1.100467400698e+03 -6.440130823907e+03 2.303852750447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272024. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.92D+02 1.10D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.73D+02 3.11D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 8.54D-01 9.29D-02. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.60D-04 1.40D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.22D-08 2.34D-05. 13 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 9.33D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.31D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 615 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.733 -7.833 221.474 -2.085 -33.497 131.106 541.657 -2.978 443.982 -4.401 -112.607 240.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4361.700S 2018-03-15T22:50:44.000+01:00 -18.82974 -18.82099 -18.79436 -18.77704 -14.04102 -13.99593 -10.04417 -10.02605 -9.97069 -9.96973 -9.96709 -9.96174 -9.93803 -9.91433 -9.91311 -9.91270 -9.91165 -9.90922 -9.90814 -9.90722 -9.90676 -9.90563 -9.90559 -9.90161 -1.02998 -1.02441 -0.97136 -0.94728 -0.88793 -0.84455 -0.78194 -0.77267 -0.73547 -0.70855 -0.68478 -0.68141 -0.67893 -0.65841 -0.61761 -0.59891 -0.57017 -0.56522 -0.55842 -0.54025 -0.53543 -0.51561 -0.49930 -0.49480 -0.46505 -0.45895 -0.44989 -0.44427 -0.43159 -0.42990 -0.42536 -0.41539 -0.40875 -0.39788 -0.39611 -0.39314 -0.38958 -0.38080 -0.37932 -0.36116 -0.35694 -0.35592 -0.34917 -0.34446 -0.33527 -0.32928 -0.32640 -0.31690 -0.31367 -0.30818 -0.30532 -0.29757 -0.29189 -0.28468 -0.27091 -0.25422 -0.24762 -0.23615 -0.23015 -0.21601 -0.19738 -0.18390 -0.06362 -0.04405 -0.04182 -0.02876 -0.02610 0.00988 0.03029 0.03647 0.05323 0.06820 0.07772 0.08597 0.09091 0.09697 0.10232 0.10604 0.11083 0.11347 0.12602 0.13271 0.13691 0.14104 0.14168 0.14743 0.15046 0.15253 0.15352 0.15724 0.16341 0.17433 0.17709 0.18079 0.18344 0.18908 0.19538 0.20148 0.21982 0.22106 0.22640 0.22874 0.23743 0.24699 0.25287 0.25594 0.25989 0.26634 0.27115 0.27507 0.28185 0.29055 0.29996 0.30598 0.30703 0.30725 0.31492 0.32738 0.33026 0.33231 0.33639 0.33735 0.34135 0.35010 0.35305 0.35676 0.36681 0.37043 0.37369 0.37447 0.37655 0.38525 0.38669 0.39796 0.39932 0.40421 0.40557 0.41174 0.41733 0.42567 0.42992 0.43233 0.43698 0.43797 0.45100 0.45980 0.46331 0.47228 0.48070 0.48928 0.49650 0.50156 0.50998 0.52015 0.52534 0.54023 0.54933 0.57792 0.58740 0.59536 0.60899 0.61568 0.62232 0.62661 0.63689 0.64630 0.66017 0.66838 0.68748 0.69806 0.70326 0.70701 0.71140 0.72763 0.73243 0.74197 0.76671 0.77502 0.79065 0.79988 0.81003 0.83784 0.85659 0.86528 0.87791 0.89394 0.90204 0.90501 0.91650 0.92189 0.92668 0.94222 0.95101 0.96093 0.97774 0.98856 1.01114 1.02985 1.03762 1.05110 1.05357 1.05880 1.06703 1.07916 1.09162 1.10977 1.11882 1.13351 1.14881 1.16405 1.18657 1.20155 1.21576 1.22286 1.24097 1.27577 1.28312 1.32942 1.37752 1.39766 1.46067 1.47517 1.48957 1.52826 1.67889 1.71675 1.73793 1.75820 22.27992 22.33048 22.41551 22.43763 22.48313 22.52392 22.53045 22.57238 22.57424 22.60616 22.61688 22.62725 22.64092 22.66549 22.68976 22.70115 22.76899 22.77998 31.50957 31.55726 41.50609 41.51686 41.52002 41.53794 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 42 O O O O N N 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 -0.275700 -0.239691 -0.253996 -0.435498 -0.374206 -0.138489 -0.151777 -0.618422 0.541134 0.198439 0.156730 -0.395940 -0.371416 0.252271 0.061497 -0.358257 -0.387430 0.279854 -0.360248 -0.335997 -0.257563 -0.222851 -0.219343 -0.670663 0.296362 0.228455 0.263032 0.358991 0.225705 0.255456 0.251208 0.218448 0.250985 0.246274 0.236131 0.229721 0.228277 0.224961 0.221414 0.245657 0.243175 0.353306 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 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.275700 -0.239691 -0.253996 -0.082192 -0.015215 -0.138489 0.144585 -0.126935 0.541134 0.198439 0.156730 -0.170235 -0.115961 0.252271 0.061497 -0.107049 -0.168982 0.279854 -0.109263 -0.089722 0.208290 0.005426 0.005618 0.039584 0.00000 6.67532466e-01 5.70786319e-02 -5.10074759e-01 3.30733054e+02 -7.83289620e+00 2.21473898e+02 -2.08457964e+00 -3.34966546e+01 1.31106201e+02 -3.9092 -0.0009 -0.0008 -0.0005 4.7551 7.6496 12.7135 24.6759 35.2460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1480 24.5706 35.2175 41.2869 49.9825 52.6906 73.8731 86.6449 97.8816 126.5444 138.8490 185.8755 200.4123 242.9378 244.2465 260.1262 278.7991 309.3718 316.4205 339.0774 358.2046 377.8228 403.4462 410.2699 413.8802 425.8779 437.9464 489.1623 519.7001 528.6975 547.4561 576.5780 600.3351 608.7402 634.6156 637.9107 667.8458 699.7699 716.5157 722.6250 741.2322 753.3977 767.1641 780.7324 807.1038 813.0396 820.6618 823.4276 840.0733 853.1005 857.4082 861.4419 909.8098 928.1404 941.9858 960.3120 971.1551 986.3887 991.5486 1003.6170 1005.8498 1015.2584 1085.7441 1097.6782 1099.8410 1105.3899 1138.4624 1144.2812 1154.4268 1160.5102 1163.6430 1173.6017 1180.2475 1192.0650 1222.9259 1241.2091 1247.3265 1278.4453 1279.6619 1291.3034 1311.5637 1328.3927 1342.5564 1364.7387 1393.5427 1393.7020 1400.5650 1429.4508 1442.7041 1454.7408 1458.2438 1459.7144 1465.5108 1470.5850 1486.3121 1505.2718 1585.8803 1600.1710 1616.9486 1623.8483 1628.1401 1663.9316 2994.2328 3001.4077 3033.8696 3042.3778 3065.3164 3089.0173 3097.9492 3108.8866 3121.1093 3124.5812 3134.2941 3136.2190 3154.3910 3167.4298 3170.9564 3179.4152 3534.4594 3581.8823 5.7326 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