Gaussian 09 GINC-KIMIK2124 CBGUSER 000052274 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:23,22,20,19,18,17,16,14,12,11,13,10,9,15,8,7,6,5,21,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;;s9;s5s9;s6s10;s7;s8;s13;s14s15;s9;s10;s17;s18s19;s1s2s15;s1;s22;s3;s4;s11;s12;s13;s14;s16;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1144.inp" -scrdir="/scratch/" chk=000052274.chk nprocshared=8 mem=31GB #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 000052274 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 14 14 12 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 22 22 22 23 23 23 21 22 21 5 7 24 6 8 25 6 11 12 8 13 14 10 11 17 12 18 26 27 15 28 16 29 16 21 30 19 31 20 32 20 33 34 23 35 36 37 38 39 1.3683 1.4317 1.2382 1.4099 1.4096 1.0112 1.4098 1.4095 1.0112 1.4127 1.3971 1.3971 1.4163 1.3966 1.3966 1.4167 1.4048 1.4042 1.4048 1.4044 1.0888 1.0888 1.3954 1.0874 1.3955 1.0866 1.3962 1.4544 1.0873 1.3951 1.0881 1.3951 1.0881 1.3913 1.0862 1.0861 1.5138 1.0956 1.0954 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 7 6 6 8 3 3 6 4 4 5 3 3 8 4 4 7 10 10 11 9 9 12 5 5 9 6 6 10 7 7 15 8 8 16 13 13 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 1 1 2 1 1 1 23 23 35 22 22 22 37 37 38 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 22 22 22 23 23 23 23 23 23 22 7 24 24 8 25 25 6 11 11 5 12 12 8 13 13 7 14 14 11 17 17 12 18 18 9 26 26 10 27 27 15 28 28 16 29 29 16 21 21 15 30 30 19 31 31 20 32 32 20 33 33 19 34 34 2 15 15 23 35 36 35 36 36 37 38 39 38 39 39 116.8622 122.8554 118.567 118.5776 122.862 118.5826 118.5554 118.6097 121.5448 119.8455 118.6074 121.55 119.8426 118.5337 121.6422 119.8242 118.5319 121.6457 119.8224 119.5721 119.2227 121.2052 119.5691 119.2215 121.2094 120.5831 119.3813 120.0356 120.5875 119.3889 120.0236 119.8495 118.9719 121.1743 119.8474 120.6227 119.5299 120.3272 119.8601 119.8127 120.3293 118.879 120.7914 120.7452 120.5358 118.719 120.7407 120.5325 118.7269 120.0374 119.9477 120.0149 120.0326 119.9486 120.0188 123.9856 111.571 124.4434 109.0107 109.3675 109.3818 109.8317 109.8374 109.3963 110.9638 110.5964 110.5954 108.8523 108.8588 106.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 7 7 24 24 5 5 24 24 8 8 25 25 6 6 25 25 3 3 11 11 3 3 6 6 4 4 5 5 3 3 13 13 3 3 8 8 4 4 7 7 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 7 7 28 28 8 8 29 29 13 13 21 21 13 13 16 16 9 9 31 31 10 10 32 32 17 17 33 33 1 1 1 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 22 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 15 23 35 36 6 11 6 11 8 13 8 13 5 12 5 12 7 14 7 14 4 12 4 12 9 26 9 26 10 27 10 27 4 14 4 14 15 28 15 28 16 29 16 29 12 18 12 18 5 26 5 26 19 31 19 31 6 27 6 27 20 32 20 32 16 21 16 21 15 30 15 30 14 30 14 30 1 2 1 2 20 33 20 33 19 34 19 34 18 34 18 34 37 38 39 37 38 39 37 38 39 -0.0001 -179.9334 -179.9956 -59.8987 59.8919 0.0237 -179.9579 -179.9828 0.0356 -0.0176 179.9622 179.9889 -0.0314 0.0007 179.9939 179.9644 -0.0423 0.0054 -179.9593 -179.9583 0.077 -0.0147 179.9919 179.9672 -0.0261 179.9985 -0.0086 0.0171 -179.99 -179.974 0.0213 0.0191 -179.9855 0.0028 179.9682 -179.9773 -0.012 -179.9778 0.7656 0.0018 -179.2549 179.9758 0.0213 0.0116 -179.9429 -0.006 179.9821 179.9924 -0.0195 -0.0011 -179.9939 -179.9994 0.0077 0.0237 -179.9946 -179.9779 0.0038 -0.0031 -179.9984 -179.991 0.0137 0.014 179.9989 -179.9981 -0.0131 0.0089 179.9664 179.2488 -0.7937 -0.001 -179.8104 179.954 0.1446 -0.0094 179.7964 -179.9669 -0.1611 -30.0164 150.0507 149.9414 -29.9916 -0.0221 179.9924 179.9959 0.0104 -0.0123 179.9911 -179.9975 0.0059 0.0161 -179.9873 -179.9984 -0.0018 179.9775 -59.1154 59.0628 60.1674 -178.9255 -60.7472 -60.1916 60.7156 178.8938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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= 14535 NPrTT= 75222 LenC2= 11632 LenP2D= 36904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.30D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00578 0.00674 0.01251 0.01552 0.01563 0.01564 0.01745 0.01816 0.01858 0.01885 0.01905 0.01918 0.01941 0.01976 0.01995 0.01996 0.02078 0.02078 0.02083 0.02091 0.02093 0.02094 0.02102 0.02128 0.02141 0.02142 0.02146 0.02162 0.02168 0.02171 0.02185 0.05460 0.05497 0.05698 0.05812 0.06064 0.10878 0.13561 0.14444 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16040 0.16176 0.21688 0.22000 0.22429 0.22502 0.22542 0.23183 0.23594 0.23780 0.24073 0.24459 0.24566 0.24678 0.24999 0.25006 0.25049 0.25119 0.27572 0.30797 0.33459 0.34189 0.34210 0.34234 0.34400 0.34584 0.34954 0.34992 0.35033 0.35078 0.35131 0.35189 0.35254 0.35264 0.35543 0.37089 0.38909 0.39552 0.40090 0.41251 0.41842 0.42112 0.42370 0.43588 0.44043 0.44085 0.44264 0.44511 0.44637 0.45558 0.45742 0.45768 0.45790 0.45812 0.46105 0.46299 0.46322 0.46686 0.50203 0.51711 0.88561 RFO step: Lambda=-3.95780600D-07. 1 2 0.00096653 0.00000055 0.00000098 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.65711 2.81945 2.37956 2.66116 2.66562 1.92669 2.66951 2.64978 1.92774 2.73882 2.63430 2.63186 2.70805 2.65320 2.67144 2.73683 2.71395 2.70283 2.71470 2.70208 2.07358 2.07397 2.68941 2.06816 2.66117 2.07194 2.67688 2.80073 2.06729 2.64767 2.07259 2.64800 2.07276 2.69763 2.07027 2.07020 2.88291 2.08849 2.08861 2.08896 2.08558 2.08552 2.01657 2.16063 2.06208 2.06048 2.16159 2.05835 2.06324 2.05815 2.13815 2.08689 2.05585 2.13302 2.09432 2.06243 2.13084 2.08992 2.06773 2.12925 2.08620 2.07548 2.07582 2.13189 2.07246 2.07819 2.13254 2.11947 2.08954 2.07417 2.11776 2.09043 2.07500 2.10262 2.10501 2.07555 2.10360 2.08415 2.09543 2.08787 2.12819 2.06713 2.09615 2.11447 2.07256 2.10938 2.07705 2.09676 2.10895 2.07724 2.09700 2.09766 2.09667 2.08886 2.09638 2.09723 2.08958 2.13291 1.95699 2.19329 1.86400 1.89285 1.89242 1.96435 1.96381 1.88415 1.91690 1.93603 1.93628 1.89002 1.89021 1.89312 0.00023 -3.14093 -3.13566 -1.01448 1.02723 -0.00009 3.14141 3.14069 -0.00100 -0.00048 3.14117 -3.14125 0.00039 -0.00015 3.14153 3.14085 -0.00066 -0.00042 3.14105 -3.14141 0.00005 0.00040 -3.14128 -3.14110 0.00041 3.14130 -0.00016 -0.00039 3.14133 3.14138 -0.00009 -0.00013 -3.14159 0.00071 -3.14076 -3.14093 0.00078 3.14099 -0.00060 -0.00055 3.14105 3.14127 -0.00032 -0.00044 3.14115 0.00019 -3.14134 -3.14157 0.00009 0.00009 3.14156 -3.14133 0.00013 -0.00011 3.14156 3.14131 -0.00020 -0.00017 3.14130 3.14136 -0.00036 -0.00002 3.14156 -3.14154 0.00003 -0.00003 3.14106 3.14156 -0.00054 -0.00013 3.14140 3.14146 -0.00019 0.00037 -3.14117 -3.14073 0.00092 -0.00256 3.13949 3.13853 -0.00261 0.00006 -3.14154 3.14157 -0.00002 -0.00004 -3.14158 3.14157 0.00003 0.00002 3.14156 -3.14157 -0.00003 -3.13925 -1.05054 1.05482 1.06866 -3.12581 -1.02045 -1.06482 1.02389 3.12925 -0.00015 -0.00033 0.00011 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00001 0.00003 0.00004 0.00009 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00006 0.00003 0.00002 -0.00002 0.00002 0.00002 0.00010 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00002 -0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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0.00007 -0.00008 0.00002 0.00008 -0.00009 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00005 -0.00009 0.00003 0.00017 -0.00020 -0.00004 0.00007 -0.00003 0.00007 -0.00007 0.00000 0.00007 -0.00006 -0.00001 -0.00002 -0.00008 0.00010 -0.00001 -0.00009 0.00010 0.00017 0.00004 -0.00021 0.00009 0.00012 0.00027 -0.00016 0.00000 -0.00030 -0.00024 0.00010 0.00001 0.00006 -0.00002 0.00009 -0.00084 -0.00082 -0.00105 -0.00111 -0.00125 0.00012 0.00044 0.00012 0.00044 -0.00003 -0.00024 -0.00003 -0.00024 -0.00016 -0.00040 0.00028 0.00003 0.00025 0.00047 -0.00019 0.00004 -0.00003 0.00022 -0.00034 -0.00010 -0.00028 -0.00017 0.00005 0.00016 0.00037 0.00012 0.00012 -0.00013 -0.00015 -0.00037 0.00006 -0.00016 0.00035 -0.00003 0.00014 -0.00024 -0.00007 0.00007 0.00016 0.00030 0.00003 -0.00002 0.00000 -0.00005 -0.00002 -0.00013 0.00001 -0.00010 0.00008 0.00007 0.00005 0.00004 -0.00008 0.00016 -0.00003 0.00022 0.00001 -0.00001 -0.00005 -0.00007 -0.00011 0.00013 0.00026 0.00050 -0.00014 0.00005 -0.00028 -0.00010 0.00011 -0.00007 -0.00012 -0.00030 0.00090 0.00092 0.00113 0.00116 -0.00007 -0.00002 -0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00070 -0.00071 -0.00053 -0.00082 -0.00083 -0.00065 -0.00031 -0.00032 -0.00014 -0.00051 -0.00116 0.00006 0.00009 0.00003 -0.00002 0.00007 0.00007 -0.00002 -0.00029 0.00014 0.00016 -0.00003 0.00010 0.00006 0.00021 -0.00007 0.00001 -0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00008 0.00010 0.00001 0.00009 0.00000 0.00009 0.00000 -0.00006 0.00001 0.00002 0.00024 0.00006 0.00005 -0.00010 0.00006 0.00007 0.00059 -0.00016 0.00006 0.00010 -0.00014 0.00012 0.00002 0.00008 -0.00014 0.00006 0.00011 -0.00010 -0.00001 0.00009 -0.00007 -0.00001 0.00001 0.00003 -0.00004 -0.00005 -0.00003 0.00008 -0.00002 -0.00006 0.00008 0.00001 -0.00019 0.00018 0.00002 -0.00020 0.00017 0.00004 -0.00025 0.00021 0.00003 0.00014 -0.00017 -0.00001 0.00008 -0.00007 0.00000 -0.00014 0.00014 0.00005 0.00011 -0.00017 0.00006 0.00012 -0.00017 -0.00002 -0.00018 0.00019 0.00000 -0.00019 0.00019 0.00028 -0.00003 -0.00026 0.00016 0.00030 0.00035 -0.00037 -0.00021 -0.00019 -0.00022 0.00017 0.00003 0.00010 0.00006 -0.00014 -0.00022 -0.00029 -0.00130 -0.00148 -0.00135 0.00016 0.00048 0.00018 0.00050 -0.00014 -0.00031 -0.00015 -0.00032 -0.00033 -0.00055 0.00024 0.00002 0.00036 0.00052 -0.00021 -0.00005 0.00007 0.00028 -0.00024 -0.00003 -0.00031 -0.00018 0.00002 0.00015 0.00029 0.00009 0.00007 -0.00013 -0.00012 -0.00028 0.00005 -0.00011 0.00038 0.00033 0.00021 0.00015 -0.00014 -0.00017 0.00002 -0.00001 0.00008 0.00003 0.00003 -0.00002 -0.00004 -0.00017 0.00001 -0.00012 0.00006 0.00005 0.00001 0.00000 -0.00009 0.00011 -0.00004 0.00016 0.00000 -0.00001 -0.00006 -0.00007 -0.00022 -0.00023 -0.00016 -0.00018 -0.00003 0.00030 0.00000 0.00033 0.00013 -0.00020 0.00014 -0.00018 -0.00020 -0.00028 -0.00022 -0.00030 -0.00006 -0.00002 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00081 -0.00072 -0.00077 -0.00107 -0.00098 -0.00103 -0.00040 -0.00030 -0.00035 2.65660 2.81829 2.37962 2.66125 2.66565 1.92667 2.66958 2.64985 1.92771 2.73853 2.63444 2.63202 2.70802 2.65331 2.67150 2.73704 2.71387 2.70284 2.71462 2.70210 2.07357 2.07396 2.68940 2.06816 2.66123 2.07192 2.67680 2.80083 2.06731 2.64776 2.07259 2.64809 2.07276 2.69757 2.07029 2.07021 2.88315 2.08855 2.08866 2.08885 2.08564 2.08559 2.01716 2.16047 2.06214 2.06058 2.16145 2.05847 2.06326 2.05823 2.13801 2.08694 2.05596 2.13292 2.09430 2.06251 2.13076 2.08991 2.06775 2.12928 2.08616 2.07543 2.07579 2.13197 2.07244 2.07813 2.13262 2.11948 2.08935 2.07436 2.11778 2.09023 2.07517 2.10266 2.10476 2.07576 2.10363 2.08429 2.09526 2.08786 2.12827 2.06706 2.09615 2.11433 2.07270 2.10943 2.07716 2.09659 2.10901 2.07735 2.09683 2.09764 2.09649 2.08905 2.09638 2.09705 2.08976 2.13319 1.95697 2.19303 1.86416 1.89315 1.89277 1.96399 1.96360 1.88396 1.91669 1.93620 1.93631 1.89012 1.89027 1.89298 0.00001 -3.14122 -3.13696 -1.01595 1.02589 0.00007 -3.14130 3.14086 -0.00050 -0.00061 3.14086 -3.14141 0.00007 -0.00048 3.14098 3.14109 -0.00063 -0.00006 3.14157 3.14156 0.00000 0.00047 -3.14100 -3.14134 0.00037 3.14099 -0.00034 -0.00037 3.14148 -3.14152 0.00000 -0.00006 3.14146 0.00060 -3.14103 -3.14088 0.00068 3.14137 -0.00027 -0.00034 3.14120 3.14113 -0.00049 -0.00042 3.14114 0.00026 -3.14132 -3.14154 0.00007 0.00005 3.14139 -3.14133 0.00001 -0.00006 -3.14158 3.14132 -0.00020 -0.00026 3.14140 3.14132 -0.00020 -0.00002 3.14155 3.14159 -0.00003 -0.00024 3.14083 3.14140 -0.00072 -0.00016 -3.14148 3.14146 0.00014 0.00050 -3.14137 -3.14059 0.00073 -0.00276 3.13921 3.13831 -0.00290 0.00000 -3.14156 3.14152 -0.00004 -0.00004 3.14159 3.14158 0.00002 0.00005 -3.14157 -3.14158 -0.00002 -3.14007 -1.05126 1.05405 1.06758 -3.12680 -1.02148 -1.06522 1.02359 3.12890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000031 0.004347 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.687972e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 22 22 22 23 23 23 21 22 21 5 7 24 6 8 25 6 11 12 8 13 14 10 11 17 12 18 26 27 15 28 16 29 16 21 30 19 31 20 32 20 33 34 23 35 36 37 38 39 1.4061 1.492 1.2592 1.4082 1.4106 1.0196 1.4126 1.4022 1.0201 1.4493 1.394 1.3927 1.433 1.404 1.4137 1.4483 1.4362 1.4303 1.4366 1.4299 1.0973 1.0975 1.4232 1.0944 1.4082 1.0964 1.4165 1.4821 1.094 1.4011 1.0968 1.4013 1.0969 1.4275 1.0955 1.0955 1.5256 1.1052 1.1052 1.1054 1.1036 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0001|-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 21 5 5 7 6 6 8 3 3 6 4 4 5 3 3 8 4 4 7 10 10 11 9 9 12 5 5 9 6 6 10 7 7 15 8 8 16 13 13 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 1 1 2 1 1 1 23 23 35 22 22 22 37 37 38 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 22 22 22 23 23 23 23 23 23 22 7 24 24 8 25 25 6 11 11 5 12 12 8 13 13 7 14 14 11 17 17 12 18 18 9 26 26 10 27 27 15 28 28 16 29 29 16 21 21 15 30 30 19 31 31 20 32 32 20 33 33 19 34 34 2 15 15 23 35 36 35 36 36 37 38 39 38 39 39 115.5409 123.7947 118.1484 118.0568 123.8502 117.935 118.2148 117.9232 122.507 119.5698 117.7913 122.2131 119.9956 118.1683 122.088 119.7437 118.4724 121.9972 119.5304 118.9161 118.9358 122.1481 118.7432 119.0715 122.1854 121.4368 119.7218 118.8414 121.3385 119.7727 118.8887 120.4715 120.6081 118.9204 120.5273 119.4132 120.0595 119.6263 121.936 118.4377 120.1007 121.1504 118.7489 120.8583 119.0063 120.1354 120.8339 119.0168 120.1493 120.187 120.1303 119.6827 120.1135 120.1627 119.7238 122.2067 112.1273 125.666 106.7993 108.4523 108.4275 112.5491 112.518 107.954 109.8305 110.9263 110.9409 108.2903 108.3012 108.468 -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 = 0.0001|-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 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 22 22 21 21 21 7 7 24 24 5 5 24 24 8 8 25 25 6 6 25 25 3 3 11 11 3 3 6 6 4 4 5 5 3 3 13 13 3 3 8 8 4 4 7 7 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 7 7 28 28 8 8 29 29 13 13 21 21 13 13 16 16 9 9 31 31 10 10 32 32 17 17 33 33 1 1 1 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 21 21 22 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 15 23 35 36 6 11 6 11 8 13 8 13 5 12 5 12 7 14 7 14 4 12 4 12 9 26 9 26 10 27 10 27 4 14 4 14 15 28 15 28 16 29 16 29 12 18 12 18 5 26 5 26 19 31 19 31 6 27 6 27 20 32 20 32 16 21 16 21 15 30 15 30 14 30 14 30 1 2 1 2 20 33 20 33 19 34 19 34 18 34 18 34 37 38 39 37 38 39 37 38 0.0129 -179.9622 -179.66 -58.1251 58.8561 -0.005 -180.0106 179.9481 -0.0575 -0.0274 179.9756 -179.9806 0.0224 -0.0085 179.9965 179.9574 -0.0377 -0.0241 179.9688 180.0102 0.0031 0.0228 -179.982 -179.9718 0.0234 179.9832 -0.0091 -0.0224 179.9852 -180.0123 -0.0051 -0.0072 180.0 0.0409 -179.9521 -179.962 0.045 179.9654 -0.0342 -0.0316 179.9688 179.9817 -0.0181 -0.0255 179.9746 0.0107 -179.9857 -179.9984 0.0052 0.0054 179.9979 -179.9851 0.0073 -0.0065 -180.0019 179.9841 -0.0114 -0.0097 179.9831 179.9866 -0.0206 -0.001 179.9981 180.0028 0.0018 -0.0014 179.9694 179.9982 -0.031 -0.0076 -180.0109 179.9923 -0.011 0.0212 -179.9755 -179.9506 0.0526 -0.1465 179.8794 179.8247 -0.1494 0.0035 -179.9968 179.9989 -0.0014 -0.0021 180.0008 179.9989 0.0018 0.0009 -180.002 -179.9988 -0.0017 -179.8659 -60.1914 60.4367 61.2297 -179.0958 -58.4677 -61.0098 58.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:23,22,20,19,18,17,16,14,12,11,13,10,9,15,8,7,6,5,21,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;;s9;s5s9;s6s10;s7;s8;s13;s14s15;s9;s10;s17;s18s19;s1s2s15;s1;s22;s3;s4;s11;s12;s13;s14;s16;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301990 0.000000 5.004460 5.997757 0.000000 6.289689 6.442781 2.762876 0.000000 6.372403 7.225862 1.409888 2.427087 0.000000 6.930363 7.419152 2.427150 1.409847 1.412723 0.000000 4.099860 4.762042 1.409611 2.428923 2.476124 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0.000000 2.119261 2.667378 7.035836 8.225686 8.409103 8.958948 6.112845 6.844076 10.776825 11.210036 9.403056 10.343957 4.733282 6.402831 4.075816 5.099621 11.863741 12.623611 13.177310 13.528681 2.701256 1.105180 2.200430 6.826018 8.843693 9.249018 10.884580 4.395466 7.250155 5.066798 11.742057 13.071371 14.021208 14.598097 0.000000 2.118988 2.677195 7.034010 8.225133 8.406966 8.957373 6.112188 6.844232 10.773852 11.207464 9.400258 10.342062 4.733276 6.404670 4.078324 5.102855 11.860271 12.620831 13.173727 13.525417 2.706244 1.105243 2.200094 6.823527 8.843623 9.245904 10.883050 4.394389 7.252417 5.071748 11.738348 13.068869 14.017337 14.594749 1.787748 0.000000 3.395468 4.865075 7.915586 9.697141 9.319316 10.164718 7.340227 8.378465 11.488471 12.183046 10.055171 11.542077 5.980228 8.237690 5.790188 7.048919 12.374504 13.611588 13.756192 14.332972 4.587189 2.166455 1.105427 7.407942 10.462181 9.643269 12.244937 5.239618 9.201400 7.212367 12.042334 14.213339 14.473227 15.426830 2.550337 2.548513 0.000000 2.676927 4.658868 6.526445 8.479801 7.908099 8.827180 6.087786 7.231533 10.011005 10.750681 8.582276 10.181064 4.811259 7.289573 4.909236 6.259211 10.867574 12.171012 12.248513 12.851438 4.010276 2.179013 1.103639 5.966033 9.304349 8.146110 10.934346 3.964427 8.313082 6.633004 10.526684 12.808544 12.953784 13.943980 3.114614 2.549544 1.790456 0.000000 2.679177 4.654247 6.531807 8.483467 7.913773 8.832088 6.091651 7.234400 10.017629 10.756765 8.588769 10.186321 4.814334 7.290598 4.909642 6.258890 10.874758 12.177297 12.255766 12.858290 4.008712 2.179175 1.103609 5.972320 9.307441 8.153043 10.939129 3.968894 8.313634 6.631101 10.534161 12.814466 12.961340 13.950898 2.548974 3.114526 1.790556 1.790985 0.000000 0.7614077 0.0962792 0.0855648 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= 249 249 249 249 249 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 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= 14535 NPrTT= 75222 LenC2= 11557 LenP2D= 36534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.892789426021 -991.828239800980 0.064549625041 -992.145565843133 -0.317326042153 -992.210501717049 -0.064935873916 -992.312019036482 -0.101517319433 -992.317229232394 -0.005210195912 -992.319073740647 -0.001844508253 -992.319433574808 -0.000359834161 -992.319459486823 -0.000025912015 -992.319461793745 -0.000002306922 -992.319357829129 0.000103964617 -992.319357948994 -0.000000119865 -992.319357991834 -0.000000042840 -992.319358101933 -0.000000110100 -992.319358109522 -0.000000007589 -992.319358109895 -0.000000000373 -992.319358110012 -0.000000000117 -992.319358110007 0.000000000005 -992.319358110 18 9.886811215039e+02 -5.734508561799e+03 2.041928084551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 4160749568 MDV= 3566999510 LenX= 3566999510 LenY= 3566930425 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35239333e-01 -4.79587780e-01 -3.44450911e-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 8 8 7 7 6 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 0.018636481 -0.014622055 -0.007702676 -0.027133525 0.015015849 0.007021349 0.002178877 0.009567668 -0.001201794 -0.006422268 -0.009370115 0.001732423 -0.006683685 -0.027479960 0.004679627 0.007932636 0.026033221 -0.004416690 0.005463807 -0.010344437 0.001824513 0.017624648 0.006002847 -0.001922208 0.000612000 -0.011535488 0.001746019 0.006168421 0.010008030 -0.001753089 -0.023301336 0.002824106 0.000460132 -0.022785037 0.007824080 -0.000368890 0.015757041 -0.008680048 -0.000113080 -0.000897455 0.004035659 -0.000696620 -0.001974057 -0.001006498 -0.001557375 -0.004479688 0.013500633 0.000235370 0.014978060 -0.011831617 0.001300526 0.018259497 0.004236259 -0.001357782 -0.003219194 -0.022228584 0.003594327 0.006841099 0.021472442 -0.003624218 0.010176452 0.006947047 0.000707540 -0.023736127 -0.012007160 0.001368130 0.008751193 -0.002516373 -0.003035272 -0.001390478 -0.006530057 0.000930786 0.001616691 0.006719843 -0.001065922 -0.000504534 -0.005202692 0.000847933 0.001816216 0.004995508 -0.000855364 -0.003800298 -0.003988383 -0.000582841 0.002769639 0.005584313 -0.001289908 -0.005842256 0.000406019 0.000922396 -0.003655171 -0.004959578 0.000917714 -0.001147707 0.006056573 -0.000903579 0.004554019 -0.004608381 0.000564172 0.006103023 0.002210478 -0.000568402 -0.004506103 0.003976450 0.006046441 -0.005212253 0.006402997 -0.000366299 -0.006281009 -0.001874219 0.000591946 0.000314187 -0.000399140 -0.006499163 0.002418193 -0.004635238 0.004389829 0.027479960 0.008915093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.336180104990 -992.336319333097 -0.000139228107 -992.336307628860 0.000011704237 -992.336321034326 -0.000013405466 -992.336368689538 -0.000047655211 -992.336368440366 0.000000249172 -992.336369015431 -0.000000575065 -992.336369029979 -0.000000014548 -992.336369110129 -0.000000080150 -992.336369110830 -0.000000000701 -992.336369110896 -0.000000000065 -992.336369110884 0.000000000012 -992.336369111 12 9.874368451891e+02 -5.690306187955e+03 2.020614160846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 4160749568 MDV= 3566999510 LenX= 3566999510 LenY= 3566930425 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= 34453 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 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 -18.794264 -18.745638 -14.051058 -14.044521 -10.016252 -9.969196 -9.965753 -9.965070 -9.964078 -9.950846 -9.919035 -9.916283 -9.916020 -9.915368 -9.912578 -9.910348 -9.909499 -9.907034 -9.901781 -9.901616 -9.901156 -9.901045 -9.893849 -0.992535 -0.917301 -0.915059 -0.867313 -0.801571 -0.780196 -0.743431 -0.712388 -0.704956 -0.689842 -0.685328 -0.659009 -0.651228 -0.612509 -0.598578 -0.573596 -0.566731 -0.542331 -0.533740 -0.514003 -0.503800 -0.499180 -0.490248 -0.470201 -0.456527 -0.435212 -0.428747 -0.421179 -0.408984 -0.404456 -0.400928 -0.397481 -0.392172 -0.383820 -0.375896 -0.370966 -0.370178 -0.362699 -0.349059 -0.346626 -0.341561 -0.337962 -0.329120 -0.321935 -0.320816 -0.309349 -0.306956 -0.294425 -0.293680 -0.267200 -0.254747 -0.245957 -0.230239 -0.224823 -0.217528 -0.183976 -0.155258 -0.077421 -0.062237 -0.042149 -0.025960 -0.009405 0.017982 0.040204 0.050088 0.060649 0.066107 0.090012 0.095689 0.097472 0.107641 0.109101 0.111310 0.116602 0.131423 0.133776 0.134874 0.138229 0.146770 0.157334 0.159224 0.165581 0.165682 0.175209 0.178247 0.189639 0.192726 0.197755 0.201078 0.211177 0.216437 0.222744 0.224772 0.231190 0.237418 0.246674 0.250914 0.256734 0.259377 0.262356 0.272136 0.275662 0.279265 0.281351 0.291146 0.298296 0.298643 0.300388 0.301849 0.312572 0.322757 0.324088 0.326274 0.329911 0.342625 0.347281 0.353928 0.357781 0.359869 0.360383 0.364772 0.373796 0.382040 0.386029 0.390185 0.392385 0.395973 0.398507 0.403593 0.403794 0.407789 0.411122 0.419018 0.424952 0.430619 0.441027 0.447557 0.451630 0.457217 0.460927 0.476438 0.483776 0.486082 0.493077 0.496244 0.514061 0.529672 0.539334 0.559681 0.567714 0.571080 0.576008 0.583905 0.601853 0.620473 0.630936 0.635095 0.640533 0.663325 0.677925 0.688139 0.693799 0.697454 0.703228 0.723882 0.737282 0.765941 0.778383 0.805255 0.810179 0.831332 0.846546 0.848737 0.864190 0.869333 0.875380 0.898715 0.902606 0.932057 0.944175 0.950997 0.961442 0.970553 0.976062 0.989210 0.997555 1.011042 1.016125 1.037005 1.044258 1.066194 1.066294 1.068878 1.078825 1.083287 1.088861 1.118041 1.148819 1.152361 1.170687 1.179899 1.197116 1.217527 1.252508 1.270506 1.273783 1.299026 1.357853 1.362132 1.408783 1.459802 1.474670 1.492380 1.544859 1.683193 1.765833 22.251809 22.310322 22.465811 22.496348 22.497386 22.560603 22.575056 22.578817 22.599324 22.612390 22.622643 22.668887 22.683308 22.707184 22.724542 22.753827 22.767896 22.784315 22.795082 31.510169 31.535372 41.527054 41.568615 29.115856 29.117245 22.044991 22.045126 15.956137 15.955039 15.955039 15.954646 15.954686 15.959816 15.953612 15.954332 15.953457 15.954333 15.953320 15.954691 15.953278 15.953287 15.954601 15.955171 15.955352 15.955925 15.956621 2.474663 1.785262 2.801976 1.996207 1.529677 1.535696 1.585885 1.609784 1.608997 1.647052 1.633416 1.699074 1.681248 1.465547 1.599697 1.661883 1.596281 1.322303 1.622070 1.455651 1.588987 1.613179 1.410036 1.688046 1.181311 1.549356 1.100685 1.431016 1.463302 1.072914 1.342555 1.507008 1.448690 1.955725 1.495493 1.284193 1.263526 1.503348 1.259373 1.002637 1.405818 1.612033 1.400838 1.440092 1.097370 1.182860 1.555141 1.401369 2.116616 1.227848 1.143188 2.221039 1.249696 1.281354 2.456096 1.334321 1.652434 1.781455 1.508627 1.551060 1.614190 1.380192 1.930174 1.392350 1.221896 2.173850 1.890590 1.290956 1.261541 1.530518 1.116112 1.147451 1.216660 1.873799 1.219468 1.134804 1.739492 1.348835 1.455623 1.566737 1.706204 1.434845 1.361085 1.660594 1.613782 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 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-0.1120 0.2044 -9.7150 20.1234 -10.4085 18.6447 -0.1120 0.2044 87.1135 33.1439 23.7294 25.1189 -101.9676 9.9733 -20.1552 2.3009 6.6849 -2.7828 -13201.4057 -1710.9455 -169.8225 646.6774 -87.9631 -95.7409 -1.4168 -99.3966 2.4054 -2416.0047 -2473.8175 -378.7569 15.0082 -30.0477 -12.6790 0 -992.3363691 7.172E-9 5.864E-5 -7.2228406,14.9612693,-7.7384287,13.8618872,-0.0832866,0.1519911 C01 [X(C19H16N2O2)] 0.6102481 -0.4758287 0.0081396 @ -0.000301300 0.000070261 0.000026419 -0.000048004 0.000112264 -0.000004628 -0.000031929 -0.000041495 -0.000020714 0.000002225 0.000030878 0.000008363 0.000008361 0.000086013 0.000018561 -0.000048466 -0.000076411 0.000002311 0.000037591 0.000007206 0.000004177 0.000032755 -0.000011047 0.000005557 -0.000040138 -0.000107924 0.000000835 -0.000000240 0.000108757 -0.000016235 0.000037456 -0.000008861 -0.000005026 0.000045449 -0.000019439 0.000008857 -0.000023596 -0.000002533 0.000002998 0.000004510 0.000008864 -0.000007198 0.000024198 0.000014306 -0.000008159 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AuxInfo=1/0/N:23,22,20,19,18,17,16,14,12,11,13,10,9,15,8,7,6,5,21,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;;s9;s5s9;s6s10;s7;s8;s13;s14s15;s9;s10;s17;s18s19;s1s2s15;s1;s22;s3;s4;s11;s12;s13;s14;s16;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052274 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,22,20,19,18,17,16,14,12,11,13,10,9,15,8,7,6,5,21,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;;s9;s5s9;s6s10;s7;s8;s13;s14s15;s9;s10;s17;s18s19;s1s2s15;s1;s22;s3;s4;s11;s12;s13;s14;s16;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28464.inp" -scrdir="/scratch/" chk=000052274-Freq.chk nprocshared=8 mem=31GB #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 000052274 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 14 14 12 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 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 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 0 0 2 2 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 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| 0.000385 0.000065 0.014316 0.003842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.9188039072 262 616 262 80 80 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,20,19,18,17,16,14,12,11,13,10,9,15,8,7,6,5,21,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;;s9;s5s9;s6s10;s7;s8;s13;s14s15;s9;s10;s17;s18s19;s1s2s15;s1;s22;s3;s4;s11;s12;s13;s14;s16;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334521 0.000000 5.056852 6.156784 0.000000 6.403531 6.520179 2.767426 0.000000 6.442214 7.378361 1.408222 2.450566 0.000000 7.043683 7.542467 2.448496 1.412643 1.449319 0.000000 4.170130 4.892613 1.410588 2.436327 2.486488 2.873559 0.000000 5.043112 5.137001 2.439639 1.402203 2.871860 2.483636 1.433039 0.000000 8.817266 9.846839 3.772443 4.270235 2.468633 2.858480 4.955092 5.155612 0.000000 9.264902 9.969495 4.271789 3.773037 2.864567 2.466676 5.160332 4.950312 1.448270 0.000000 7.441948 8.608579 2.456884 3.725472 1.394009 2.457198 3.763982 4.265823 1.436159 2.484244 0.000000 8.436403 8.877550 3.724645 2.456170 2.461386 1.392720 4.266278 3.756303 2.482371 1.436558 2.833513 0.000000 2.766152 3.713747 2.462756 3.720188 3.769695 4.277544 1.404014 2.453826 6.214323 6.534503 4.919340 5.670263 0.000000 4.843863 4.306545 3.732875 2.462785 4.285488 3.776175 2.459483 1.413663 6.538559 6.216744 5.679470 4.918445 2.826398 0.000000 2.396566 2.440995 3.759067 4.238561 4.940714 5.142094 2.454231 2.836737 7.409292 7.544527 6.194169 6.502619 1.423174 2.447570 0.000000 3.702574 2.899400 4.245486 3.744165 5.139962 4.933931 2.835499 2.450299 7.539873 7.400606 6.504527 6.180436 2.454629 1.408228 1.416546 0.000000 9.918718 11.112881 4.965599 5.700453 3.783277 4.288465 6.246090 6.558385 1.430276 2.479438 2.508836 3.784391 7.428169 7.951623 8.690678 8.911724 0.000000 10.686189 11.323333 5.701622 4.965365 4.294158 3.781501 6.562079 6.239729 2.480827 1.429881 3.786231 2.509291 7.946483 7.427732 8.914037 8.678663 2.835060 0.000000 11.228280 12.309407 6.213197 6.522606 4.931236 5.132919 7.417663 7.549082 2.462609 2.850368 3.786338 4.286601 8.667168 8.898851 9.871830 9.966245 1.401087 2.451237 0.000000 11.577970 12.406164 6.524149 6.213209 5.138189 4.928781 7.554356 7.412412 2.852501 2.462118 4.288369 3.786670 8.896198 8.668481 9.972175 9.862710 2.451991 1.401262 1.427526 0.000000 1.406081 1.259209 5.002997 5.720370 6.283648 6.598674 3.822523 4.318329 8.742631 8.970903 7.459701 7.969415 2.540370 3.789348 1.482084 2.490521 9.968522 10.356401 11.200303 11.376690 0.000000 1.491989 2.734933 6.507674 7.879969 7.904033 8.535211 5.661681 6.507239 10.247151 10.740413 8.852199 9.927915 4.257830 6.192211 3.767390 4.938560 11.302503 12.164521 12.634065 13.031474 2.451958 0.000000 2.422621 4.228604 6.810741 8.619682 8.215057 9.063058 6.247369 7.317422 10.398091 11.079118 8.966697 10.438773 4.899609 7.250040 4.808683 6.123182 11.307131 12.507945 12.683333 13.239334 3.727655 1.525571 0.000000 4.867091 6.324252 1.019563 3.786976 2.092193 3.368180 2.093360 3.356543 4.081913 4.861279 2.652816 4.544438 2.651858 4.545859 4.066255 4.828718 5.068557 6.270768 6.409938 6.925234 5.098711 6.234041 6.316240 0.000000 7.110028 6.933088 3.787539 1.020114 3.369424 2.094368 3.354482 2.087902 4.855776 4.077336 4.542753 2.647494 4.535043 2.650590 4.820638 4.049929 6.265273 5.062525 6.918640 6.404270 6.278246 8.557380 9.404534 4.807088 0.000000 7.320389 8.752592 2.705014 4.607960 2.159642 3.455322 4.113681 4.908863 2.187913 3.474798 1.097289 3.930803 5.043658 6.300612 6.416411 6.944070 2.737958 4.664704 4.133038 4.926314 7.544674 8.652149 8.582567 2.465927 5.498134 0.000000 9.031954 9.214944 4.605817 2.701643 3.458632 2.159203 4.905515 4.102109 3.474041 2.188962 3.931009 1.097497 6.287132 5.036202 6.934879 6.395083 4.664155 2.739769 4.926173 4.134937 8.416914 10.520024 11.149732 5.498214 2.456865 5.028298 0.000000 2.391929 4.011158 2.722384 4.608945 4.128744 4.930029 2.175720 3.452551 6.447009 6.986798 5.057233 6.303059 1.094422 3.920678 2.174772 3.439444 7.527272 8.416240 8.842704 9.237966 2.752788 3.800188 4.135789 2.479332 5.495601 4.940938 7.036080 0.000000 5.824831 4.973870 4.610414 2.705262 4.922387 4.116537 3.451958 2.173242 6.969751 6.426258 6.294333 5.033887 3.922806 1.096422 3.441772 2.175325 8.399742 7.502121 9.217206 8.819276 4.664756 7.108703 8.245268 5.497466 2.458019 7.033213 4.909755 5.017100 0.000000 4.050484 2.566142 5.339399 4.642842 6.211669 5.913623 3.929259 3.447804 8.586595 8.373047 7.584481 7.098852 3.438907 2.184876 2.166574 1.093965 9.971363 9.607710 10.995460 10.831775 2.670749 5.048193 6.395195 5.905597 4.780320 8.037777 7.205547 4.330866 2.523351 0.000000 9.827870 11.224736 5.092927 6.312396 4.127153 4.928516 6.462774 6.993541 2.184013 3.471119 2.738363 4.662768 7.511045 8.406320 8.850371 9.237270 1.096767 3.931828 2.169998 3.448106 10.032222 11.146570 11.005125 4.973389 6.988739 2.508755 5.619744 7.449681 8.966524 10.320173 0.000000 11.163336 11.590999 6.313168 5.092298 4.934271 4.126451 6.995428 6.454898 3.472207 2.183847 4.664547 2.739174 8.398708 7.507504 9.235221 8.834083 3.931918 1.096858 3.447776 2.170380 10.705715 12.653401 13.107996 6.993333 4.966686 5.620414 2.511032 8.979154 7.420784 9.688181 5.028685 0.000000 12.083963 13.267177 7.129575 7.601027 5.906496 6.203577 8.386815 8.593628 3.455321 3.945869 4.674567 5.382141 9.592246 9.957349 10.838019 10.993419 2.168927 3.439165 1.095541 2.187905 12.132154 13.458979 13.418425 7.226271 8.012943 4.837831 6.004590 9.692089 10.300186 12.034377 2.501639 4.347168 0.000000 12.651247 13.424548 7.602591 7.129793 6.209036 5.904654 8.598620 8.381232 3.947959 3.455058 5.383867 4.675414 9.954219 9.592573 10.998215 10.827436 3.439890 2.169396 2.188317 1.095500 12.417384 14.109974 14.332461 8.019488 7.220670 6.004538 4.840526 10.320460 9.667033 11.769785 4.347366 2.502606 2.513205 0.000000 2.119261 2.667379 7.035836 8.225686 8.409103 8.958948 6.112844 6.844076 10.776825 11.210037 9.403055 10.343957 4.733282 6.402831 4.075816 5.099622 11.863741 12.623611 13.177309 13.528681 2.701256 1.105180 2.200430 6.826017 8.843693 9.249018 10.884580 4.395466 7.250155 5.066798 11.742057 13.071371 14.021207 14.598096 0.000000 2.118989 2.677196 7.034011 8.225133 8.406967 8.957374 6.112188 6.844233 10.773853 11.207465 9.400259 10.342063 4.733277 6.404670 4.078325 5.102856 11.860272 12.620832 13.173728 13.525417 2.706245 1.105243 2.200094 6.823527 8.843623 9.245904 10.883051 4.394390 7.252418 5.071749 11.738349 13.068869 14.017337 14.594750 1.787749 0.000000 3.395467 4.865075 7.915586 9.697141 9.319315 10.164717 7.340226 8.378465 11.488471 12.183046 10.055171 11.542077 5.980228 8.237689 5.790188 7.048920 12.374503 13.611588 13.756191 14.332972 4.587190 2.166455 1.105428 7.407942 10.462181 9.643269 12.244936 5.239617 9.201399 7.212367 12.042334 14.213338 14.473226 15.426829 2.550337 2.548513 0.000000 2.676926 4.658868 6.526445 8.479801 7.908098 8.827180 6.087786 7.231533 10.011005 10.750681 8.582276 10.181064 4.811259 7.289573 4.909236 6.259211 10.867574 12.171012 12.248513 12.851438 4.010277 2.179013 1.103638 5.966032 9.304348 8.146110 10.934346 3.964427 8.313082 6.633004 10.526684 12.808543 12.953783 13.943979 3.114613 2.549545 1.790455 0.000000 2.679177 4.654247 6.531807 8.483467 7.913773 8.832088 6.091650 7.234400 10.017629 10.756766 8.588768 10.186321 4.814335 7.290598 4.909642 6.258891 10.874758 12.177298 12.255766 12.858291 4.008712 2.179175 1.103609 5.972319 9.307440 8.153043 10.939129 3.968894 8.313635 6.631101 10.534162 12.814466 12.961340 13.950898 2.548973 3.114527 1.790555 1.790985 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,20,19,18,17,16,14,12,11,13,10,9,15,8,7,6,5,21,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;;s9;s5s9;s6s10;s7;s8;s13;s14s15;s9;s10;s17;s18s19;s1s2s15;s1;s22;s3;s4;s11;s12;s13;s14;s16;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7614077 0.0962792 0.0855648 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= 14535 NPrTT= 75222 LenC2= 11557 LenP2D= 36534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.934863992391 -991.842665218995 0.092198773396 -992.177398228181 -0.334733009186 -992.187330900053 -0.009932671872 -992.320255095610 -0.132924195557 -992.332781494444 -0.012526398834 -992.335723966403 -0.002942471959 -992.336349721371 -0.000625754968 -992.336398675604 -0.000048954233 -992.336402320668 -0.000003645065 -992.336396657537 0.000005663131 -992.336396682911 -0.000000025374 -992.336396936403 -0.000000253491 -992.336397046898 -0.000000110495 -992.336397067558 -0.000000020660 -992.336397068626 -0.000000001068 -992.336397068737 -0.000000000111 -992.336397068771 -0.000000000034 -992.336397069 18 9.874365980526e+02 -5.690305683569e+03 2.020613884541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846083. IVT= 228660 IEndB= 228660 NGot= 4160749568 MDV= 3566999078 LenX= 3566999078 LenY= 3566929993 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= 34453 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629172. 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= 34453 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= 1.46D-14 1.00D-09 XBig12= 2.33D+03 2.87D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.82D+02 3.59D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.95D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 8.61D-04 3.06D-03. 95 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.28D-07 6.83D-05. 18 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.83D-11 5.47D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.48D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.830 31.160 237.178 0.056 -0.046 95.468 1103.776 84.976 518.905 0.266 -0.133 146.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499.500S 2017-05-18T17:05:45.000+02:00 -18.79427 -18.74564 -14.05106 -14.04452 -10.01625 -9.96920 -9.96576 -9.96507 -9.96408 -9.95085 -9.91904 -9.91629 -9.91602 -9.91537 -9.91258 -9.91035 -9.90950 -9.90704 -9.90178 -9.90162 -9.90116 -9.90105 -9.89385 -0.99254 -0.91730 -0.91506 -0.86731 -0.80158 -0.78020 -0.74343 -0.71239 -0.70496 -0.68984 -0.68533 -0.65901 -0.65123 -0.61251 -0.59858 -0.57360 -0.56673 -0.54233 -0.53374 -0.51401 -0.50380 -0.49918 -0.49025 -0.47020 -0.45653 -0.43521 -0.42875 -0.42118 -0.40899 -0.40446 -0.40093 -0.39748 -0.39217 -0.38382 -0.37590 -0.37097 -0.37018 -0.36270 -0.34906 -0.34663 -0.34156 -0.33796 -0.32912 -0.32194 -0.32082 -0.30935 -0.30696 -0.29443 -0.29368 -0.26720 -0.25475 -0.24596 -0.23024 -0.22482 -0.21753 -0.18398 -0.15526 -0.07742 -0.06224 -0.04215 -0.02596 -0.00941 0.01798 0.04020 0.05009 0.06064 0.06611 0.09001 0.09568 0.09746 0.10764 0.10910 0.11130 0.11660 0.13142 0.13377 0.13487 0.13822 0.14676 0.15733 0.15922 0.16558 0.16568 0.17521 0.17825 0.18964 0.19272 0.19773 0.20107 0.21116 0.21644 0.22274 0.22477 0.23119 0.23741 0.24665 0.25091 0.25672 0.25937 0.26235 0.27213 0.27564 0.27926 0.28135 0.29114 0.29829 0.29862 0.30039 0.30185 0.31257 0.32275 0.32409 0.32626 0.32990 0.34261 0.34728 0.35392 0.35777 0.35987 0.36037 0.36476 0.37377 0.38202 0.38602 0.39018 0.39238 0.39597 0.39848 0.40358 0.40378 0.40779 0.41111 0.41901 0.42495 0.43061 0.44103 0.44756 0.45163 0.45721 0.46093 0.47644 0.48378 0.48608 0.49309 0.49624 0.51405 0.52968 0.53933 0.55968 0.56772 0.57108 0.57601 0.58390 0.60186 0.62047 0.63093 0.63510 0.64053 0.66332 0.67793 0.68814 0.69379 0.69746 0.70323 0.72388 0.73728 0.76594 0.77838 0.80523 0.81018 0.83133 0.84654 0.84874 0.86419 0.86933 0.87538 0.89872 0.90260 0.93205 0.94417 0.95099 0.96144 0.97054 0.97606 0.98921 0.99756 1.01104 1.01612 1.03699 1.04425 1.06619 1.06630 1.06888 1.07882 1.08329 1.08886 1.11805 1.14882 1.15236 1.17068 1.17989 1.19712 1.21752 1.25251 1.27051 1.27379 1.29903 1.35784 1.36214 1.40878 1.45980 1.47467 1.49239 1.54487 1.68319 1.76583 22.25181 22.31032 22.46581 22.49634 22.49738 22.56060 22.57505 22.57881 22.59932 22.61239 22.62264 22.66888 22.68331 22.70718 22.72454 22.75382 22.76789 22.78431 22.79508 31.51016 31.53537 41.52705 41.56861 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 N N C 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 -0.298828 -0.265313 -0.494273 -0.472774 0.312838 0.305564 0.339667 0.292011 0.449322 0.446803 -0.674555 -0.670889 -0.559216 -0.410895 0.295460 -0.385693 -0.438754 -0.437210 -0.247341 -0.249182 0.158029 -0.215792 -0.676990 0.307523 0.306163 0.232904 0.232274 0.268881 0.229052 0.270689 0.238861 0.238580 0.225443 0.225553 0.227675 0.227379 0.211877 0.227567 0.227588 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 O O N N C C C C C C C C C C C C C C C C C C C -0.298828 -0.265313 -0.186750 -0.166611 0.312838 0.305564 0.339667 0.292011 0.449322 0.446803 -0.441651 -0.438614 -0.290335 -0.181843 0.295460 -0.115003 -0.199894 -0.198630 -0.021898 -0.023629 0.158029 0.239261 -0.009958 0.00000 5.98591328e-01 4.90440246e-01 2.16380140e-03 5.54829612e+02 3.11596335e+01 2.37177508e+02 5.61705961e-02 -4.59205670e-02 9.54676532e+01 -0.0004 0.0002 0.0011 4.1485 8.9166 11.4603 31.6932 34.7200 60.9546 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 31.2009 34.0884 60.9442 63.1158 85.6070 99.4048 129.4131 139.0047 157.5915 207.9446 218.6105 249.8745 250.5246 277.5481 308.9651 322.3283 330.2217 341.4471 386.3682 425.9692 430.6471 446.1155 472.3425 498.8139 511.1169 519.8074 549.1192 559.6188 568.7765 570.1473 601.9461 625.8876 654.9725 701.6372 709.7340 737.5375 746.0260 751.3742 758.0747 764.7023 771.5316 798.4458 810.6652 829.0291 837.8206 838.0636 861.8067 870.5697 896.3614 897.9933 901.8004 948.8592 949.4365 957.8208 979.7983 1024.0166 1026.6431 1056.0174 1111.0359 1113.9100 1130.7225 1136.3225 1170.3034 1178.2829 1202.5313 1207.0631 1231.5592 1248.0247 1260.2536 1275.5191 1280.8533 1286.2310 1299.0966 1322.2555 1358.4898 1380.1336 1386.9526 1398.2883 1412.0337 1432.5611 1444.3978 1463.5008 1471.3360 1474.0569 1487.4180 1503.6012 1512.2967 1526.9062 1542.7226 1596.1940 1600.6515 1602.4120 1616.2708 1620.9079 1647.1242 2993.2737 3007.6238 3064.9047 3089.6829 3104.2277 3114.8710 3116.8354 3117.9358 3121.9660 3127.4442 3140.0279 3155.9962 3160.8039 3169.8670 3562.5646 3570.1033 3.0819 5.4162 4.2589 3.1722 7.1959 3.1532 4.5037 5.1913 3.7135 3.5486 5.1605 1.3164 7.0163 3.8373 5.7619 4.1111 4.8557 3.9411 5.9864 2.5955 4.9971 2.8300 2.6054 4.9807 1.3101 7.0458 1.6051 2.9761 7.2087 3.7530 7.2711 6.9561 7.4721 4.6372 5.0330 6.4200 3.6660 1.2420 5.0483 6.8867 2.2446 1.0994 5.0619 1.5060 1.4021 3.8731 1.4704 3.6192 1.5535 2.0442 5.0223 4.4490 1.4070 1.3625 1.3305 2.2798 2.2360 4.1918 2.2085 1.9841 1.4409 1.4666 1.0801 1.8075 1.4472 1.6482 1.9176 1.1337 2.4288 2.1521 2.3956 2.4159 1.8795 1.7229 1.4614 2.0100 6.9392 1.2877 9.3796 3.1375 3.1756 1.0407 2.3009 1.0672 1.0725 3.1036 5.6579 3.2148 3.7200 8.5939 5.4809 5.8433 5.9294 7.6583 7.4770 1.0357 1.0581 1.1064 1.0985 1.1026 1.0901 1.0866 1.0916 1.0888 1.0898 1.0940 1.0916 1.1002 1.0949 1.0766 1.0766 0.0018 0.0037 0.0093 0.0074 0.0311 0.0184 0.0444 0.0591 0.0543 0.0904 0.1453 0.0484 0.2595 0.1742 0.3241 0.2517 0.3120 0.2707 0.5265 0.2775 0.5460 0.3318 0.3425 0.7302 0.2017 1.1217 0.2852 0.5491 1.3740 0.7188 1.5523 1.6055 1.8886 1.3450 1.4937 2.0576 1.2021 0.4131 1.7093 2.3727 0.7872 0.4130 1.9600 0.6098 0.5799 1.6028 0.6434 1.6161 0.7354 0.9712 2.4064 2.3600 0.7473 0.7365 0.7525 1.4085 1.3886 2.7542 1.6062 1.4505 1.0854 1.1157 0.8716 1.4785 1.2330 1.4149 1.7136 1.0403 2.2728 2.0630 2.3156 2.3549 1.8688 1.7748 1.5891 2.2557 7.8647 1.4834 11.0186 3.7937 3.9035 1.3133 2.9348 1.3663 1.3980 4.1341 7.6240 4.4161 5.2164 12.9007 8.2736 8.8400 9.1262 11.8549 11.9517 5.4671 5.6394 6.1234 6.1782 6.2598 6.2318 6.2196 6.2523 6.2524 6.2800 6.3551 6.4061 6.4762 6.4818 8.0509 8.0850 0.4943 0.0015 0.1502 0.8942 0.4812 1.7760 4.0456 1.2731 0.3197 0.2166 4.3475 0.2622 0.9925 0.3526 6.5137 1.4327 9.9434 7.3732 9.7511 27.9742 1.7376 12.7194 11.7399 1.6607 12.0575 3.3483 112.9121 24.5693 0.8056 0.0199 3.9065 2.4558 3.4563 8.5573 22.6496 1.2788 10.9593 48.4159 0.2942 8.4359 0.0702 1.8892 3.6114 37.3581 0.0894 1.7954 104.0272 1.3253 27.8593 1.0317 8.9847 36.7481 11.5113 0.7253 0.0036 22.4762 8.8250 499.0965 5.9193 1.8437 77.8501 5.3201 9.4725 91.0830 129.6457 255.5766 0.1312 0.0059 30.0347 6.9497 55.4442 117.7605 49.4061 0.4040 5.8569 5.5253 404.9898 23.9592 5.2243 16.4755 0.8028 11.9535 141.3923 4.1630 16.6120 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