Gaussian 09 GINC-KIMIK2065 CBGUSER 000272841 EM64L-G09RevD.01 14-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 322.20699999999977 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,10,7,13,12,15,8,11,9,14,6,4,3,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40OOO1O1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s3s6;s8;s2s4s7;s10;s2;s1s5s9;s13;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s7;s7;s10;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14008.inp" -scrdir="/scratch/" chk=000272841.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272841 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 10 10 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 14 11 13 9 11 14 7 8 9 11 26 27 10 14 12 28 16 17 15 29 30 18 19 20 31 21 32 22 33 23 34 24 35 24 36 25 37 25 38 39 40 1.4121 1.4177 1.3606 1.4708 1.1982 1.2077 1.1856 1.4673 1.4394 1.4131 1.5293 1.1248 1.1182 1.3389 1.5497 1.4626 1.1035 1.4105 1.4053 1.5002 1.106 1.1065 1.4033 1.4019 1.3946 1.0891 1.3975 1.0925 1.3966 1.0934 1.398 1.0891 1.3999 1.0889 1.3972 1.0893 1.3992 1.0894 1.3985 1.089 1.088 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 7 8 6 6 6 11 11 26 1 1 6 3 3 6 8 8 12 2 2 4 10 10 16 2 2 2 15 15 29 1 1 5 13 13 18 12 12 20 12 12 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 13 8 9 9 11 26 27 26 27 27 6 10 10 6 14 14 12 28 28 4 7 7 16 17 17 15 29 30 29 30 30 5 9 9 18 19 19 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 24 36 36 25 37 37 25 38 38 21 39 39 23 40 40 110.9209 118.169 124.1692 123.4952 112.3222 110.7811 108.8481 110.5526 110.111 108.9317 107.5612 106.5239 123.6553 129.8187 126.5616 129.8123 103.5937 126.5943 118.3033 115.0796 124.2935 108.7083 126.9587 118.1944 122.6258 119.1789 109.1203 108.8786 100.7525 113.0335 113.8871 110.3738 119.4402 106.5294 134.0267 119.8293 120.2325 119.9377 120.2469 119.9962 119.7561 120.2029 120.3071 119.49 119.942 119.8439 120.2104 119.8839 120.2855 119.8296 120.2628 119.8512 119.886 120.3567 119.6335 120.0098 120.0956 119.8656 120.0385 120.1356 119.8587 120.0053 119.7518 120.0671 120.1811 120.0031 119.9849 120.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 13 13 11 11 11 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 26 26 27 27 1 1 6 6 3 3 6 6 8 8 28 28 10 10 17 17 10 10 16 16 2 2 29 29 30 30 13 13 19 19 13 13 18 18 12 12 31 31 12 12 32 32 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 38 38 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 14 14 11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 10 5 9 4 7 15 29 30 11 26 27 11 26 27 1 10 1 10 3 14 3 14 2 4 2 4 2 4 12 28 12 28 1 5 1 5 16 17 16 17 20 31 20 31 21 32 21 32 18 19 18 19 18 19 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 21 39 21 39 20 39 20 39 23 40 23 40 22 40 22 40 3.303 -176.2136 178.4711 -2.1289 5.772 -176.3751 83.8223 -39.9717 -156.0404 65.9713 -172.8207 -54.885 -112.5941 8.6139 126.5496 177.9831 -2.5407 -3.3101 176.1661 -1.2261 -179.3149 -179.943 1.9682 98.572 -83.6479 -21.8876 155.8924 -139.6161 38.1639 -1.2912 176.8801 179.312 -2.5167 -177.9171 1.3562 0.0844 179.3577 169.6479 -10.7062 -8.5744 171.0715 179.7249 -0.5975 0.0665 179.7441 -179.6354 0.4648 0.0071 -179.8927 -84.7048 95.0408 36.5952 -143.6592 163.6109 -16.6435 -179.8297 0.8767 0.424 -178.8696 179.7074 -0.6581 -0.5473 179.0873 -0.1099 179.8788 -179.7883 0.2005 -0.0377 -179.9717 179.8629 -0.0711 -0.0337 -179.8408 179.2573 -0.5498 0.2812 -179.948 -179.355 0.4157 0.0789 -179.9514 -179.9098 0.0599 -0.005 -179.9747 179.9287 -0.041 -0.2332 179.9647 179.5736 -0.2285 0.1091 179.9112 -179.6613 0.1408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 84825 LenC2= 13891 LenP2D= 43317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00369 0.00684 0.00845 0.00918 0.01000 0.01254 0.01444 0.01721 0.01839 0.01945 0.02014 0.02050 0.02066 0.02073 0.02090 0.02098 0.02101 0.02107 0.02117 0.02118 0.02122 0.02127 0.02132 0.02138 0.02177 0.02287 0.02596 0.02761 0.03596 0.03881 0.03986 0.04572 0.05975 0.06676 0.06870 0.07736 0.10219 0.11581 0.13984 0.14380 0.15705 0.15956 0.15978 0.15994 0.15999 0.16000 0.16005 0.16017 0.16023 0.16039 0.16169 0.20378 0.21847 0.21963 0.21972 0.22006 0.22433 0.23033 0.23313 0.23660 0.23784 0.24378 0.24888 0.24981 0.25126 0.25214 0.25410 0.26561 0.26833 0.27417 0.28703 0.30458 0.31225 0.31768 0.31973 0.32767 0.33038 0.33261 0.33391 0.34362 0.34789 0.34860 0.34895 0.34903 0.34915 0.34923 0.34936 0.35000 0.35098 0.35436 0.36717 0.38994 0.39818 0.40651 0.41350 0.41635 0.41841 0.42471 0.42903 0.44462 0.45097 0.45329 0.45485 0.45865 0.45970 0.46253 0.48662 0.49664 0.53387 0.59205 0.92541 1.00492 1.12116 RFO step: Lambda=-7.50177078D-09. 1 2 0.00043827 0.00000010 0.00000004 0.00000000 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 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 2.67402 2.74563 2.60757 2.87373 2.37113 2.36458 2.32475 2.75488 2.67022 2.65449 2.90358 2.09278 2.08561 2.58121 2.87918 2.76617 2.07377 2.69812 2.70022 2.85451 2.08424 2.07936 2.68104 2.68099 2.66110 2.07357 2.66225 2.06449 2.66996 2.07082 2.66730 2.07252 2.67372 2.07024 2.67602 2.07061 2.67321 2.07043 2.67369 2.06959 2.07030 2.07068 1.90941 2.03079 2.19109 2.12847 1.96319 2.01076 1.85694 1.94431 1.88586 1.87769 1.88395 1.87527 2.17576 2.23210 2.21308 2.24063 1.82943 2.25188 2.01179 2.01945 2.18811 1.95332 2.14130 2.05137 2.16709 2.06472 1.93277 1.87849 1.77856 1.96048 1.96793 1.93540 2.13776 1.84731 2.29811 2.10212 2.09837 2.08267 2.11369 2.08086 2.08860 2.09959 2.08989 2.09370 2.09881 2.08260 2.10170 2.10200 2.08727 2.09387 2.09520 2.09141 2.09657 2.10788 2.08427 2.09104 2.09600 2.09182 2.09537 2.09386 2.09406 2.09527 2.08528 2.09927 2.09864 2.09300 2.09647 2.09371 0.01564 -3.11573 3.13502 -0.00788 0.08495 -3.08865 1.47518 -0.67388 -2.71073 1.17143 -3.02253 -0.97351 -1.93604 0.15318 2.20221 -3.12846 0.00248 -0.01820 3.11274 -0.02623 3.12444 -3.13778 0.01290 0.42211 -2.75049 -1.65109 1.45949 2.60215 -0.57045 -0.01321 3.11531 3.14074 -0.01393 -3.13517 0.00494 -0.00285 3.13726 3.09783 -0.04571 -0.03063 3.10901 3.13759 -0.01330 -0.00217 3.13013 -3.13725 0.00415 0.00238 -3.13941 -1.71729 1.41710 0.38359 -2.76520 2.58577 -0.56302 3.13429 0.00537 -0.00017 -3.12909 -3.12816 0.00435 0.00631 3.13882 -0.00015 -3.14076 -3.13241 0.01016 -0.00029 3.13938 3.14149 -0.00202 -0.00403 3.13426 3.12476 -0.02014 -0.00824 3.13337 -3.14072 0.00089 0.00228 -3.13849 -3.14030 0.00212 -0.00206 3.13871 3.14146 -0.00095 0.00212 -3.14097 -3.13616 0.00393 0.00399 -3.13610 -3.13761 0.00548 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00009 -0.00002 -0.00011 0.00013 -0.00010 -0.00007 -0.00008 0.00016 0.00020 0.00019 0.00001 0.00005 0.00004 -0.00011 -0.00013 0.00002 0.00001 0.00017 0.00010 0.00004 -0.00004 0.00004 0.00027 0.00002 0.00025 -0.00001 0.00022 -0.00001 -0.00005 0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00012 -0.00013 -0.00008 -0.00010 -0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00001 -0.00017 -0.00020 -0.00014 -0.00018 -0.00025 -0.00028 -0.00001 0.00002 0.00003 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00008 -0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00009 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00006 -0.00010 0.00001 0.00000 0.00027 -0.00023 -0.00019 -0.00020 0.00007 0.00009 0.00009 -0.00019 -0.00018 -0.00018 -0.00015 -0.00015 0.00009 0.00009 0.00022 0.00015 -0.00001 -0.00008 0.00042 0.00069 0.00044 0.00071 0.00039 0.00065 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00009 0.00004 0.00017 -0.00016 -0.00010 -0.00012 -0.00006 0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00010 -0.00003 -0.00010 -0.00010 -0.00016 -0.00006 -0.00002 0.00001 0.00005 0.00005 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00004 0.00003 2.67402 2.74563 2.60760 2.87363 2.37113 2.36457 2.32474 2.75492 2.67026 2.65453 2.90355 2.09278 2.08561 2.58121 2.87915 2.76617 2.07377 2.69813 2.70022 2.85454 2.08424 2.07937 2.68103 2.68100 2.66109 2.07356 2.66225 2.06448 2.66997 2.07081 2.66730 2.07252 2.67372 2.07024 2.67602 2.07061 2.67320 2.07043 2.67370 2.06959 2.07030 2.07068 1.90944 2.03080 2.19113 2.12844 1.96318 2.01074 1.85691 1.94428 1.88590 1.87771 1.88398 1.87525 2.17575 2.23213 2.21306 2.24064 1.82944 2.25187 2.01178 2.01946 2.18808 1.95332 2.14133 2.05137 2.16709 2.06473 1.93277 1.87852 1.77861 1.96043 1.96793 1.93538 2.13774 1.84730 2.29814 2.10212 2.09838 2.08267 2.11369 2.08085 2.08861 2.09960 2.08989 2.09370 2.09882 2.08261 2.10169 2.10200 2.08728 2.09387 2.09521 2.09141 2.09657 2.10787 2.08428 2.09103 2.09600 2.09182 2.09536 2.09386 2.09405 2.09527 2.08528 2.09927 2.09864 2.09300 2.09646 2.09372 0.01558 -3.11579 3.13492 -0.00787 0.08495 -3.08838 1.47495 -0.67406 -2.71093 1.17150 -3.02245 -0.97342 -1.93623 0.15300 2.20203 -3.12861 0.00233 -0.01811 3.11283 -0.02601 3.12460 -3.13778 0.01282 0.42254 -2.74980 -1.65064 1.46020 2.60254 -0.56980 -0.01319 3.11529 3.14076 -0.01395 -3.13520 0.00503 -0.00281 3.13742 3.09767 -0.04581 -0.03075 3.10895 3.13762 -0.01328 -0.00220 3.13009 -3.13729 0.00411 0.00240 -3.13938 -1.71732 1.41700 0.38356 -2.76530 2.58567 -0.56319 3.13423 0.00535 -0.00016 -3.12904 -3.12811 0.00435 0.00630 3.13876 -0.00012 -3.14075 -3.13237 0.01019 -0.00030 3.13937 3.14149 -0.00203 -0.00402 3.13429 3.12472 -0.02016 -0.00824 3.13334 -3.14067 0.00091 0.00227 -3.13851 -3.14029 0.00212 -0.00206 3.13871 3.14146 -0.00095 0.00211 -3.14097 -3.13620 0.00391 0.00401 -3.13611 -3.13757 0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001789 0.000438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 10 10 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 14 11 13 9 11 14 7 8 9 11 26 27 10 14 12 28 16 17 15 29 30 18 19 20 31 21 32 22 33 23 34 24 35 24 36 25 37 25 38 39 40 1.415 1.4529 1.3799 1.5207 1.2547 1.2513 1.2302 1.4578 1.413 1.4047 1.5365 1.1075 1.1037 1.3659 1.5236 1.4638 1.0974 1.4278 1.4289 1.5105 1.1029 1.1004 1.4187 1.4187 1.4082 1.0973 1.4088 1.0925 1.4129 1.0958 1.4115 1.0967 1.4149 1.0955 1.4161 1.0957 1.4146 1.0956 1.4149 1.0952 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 7 7 8 6 6 6 11 11 26 1 1 6 3 3 6 8 8 12 2 2 4 10 10 16 2 2 2 15 15 29 1 1 5 13 13 18 12 12 20 12 12 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 13 8 9 9 11 26 27 26 27 27 6 10 10 6 14 14 12 28 28 4 7 7 16 17 17 15 29 30 29 30 30 5 9 9 18 19 19 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 24 36 36 25 37 37 25 38 38 21 39 39 23 40 40 109.401 116.3555 125.5403 121.9526 112.4823 115.2081 106.3947 111.4007 108.052 107.584 107.9427 107.4453 124.662 127.8897 126.8003 128.3788 104.8186 129.0233 115.267 115.706 125.3693 111.9171 122.6873 117.5348 124.1651 118.3 110.7398 107.6298 101.9037 112.3272 112.7541 110.8902 122.4846 105.8432 131.6722 120.4427 120.2279 119.3281 121.1056 119.2243 119.668 120.2979 119.742 119.9601 120.2531 119.3242 120.4187 120.4358 119.592 119.9702 120.0462 119.8291 120.1246 120.7724 119.42 119.8075 120.0919 119.8522 120.0556 119.9691 119.9809 120.05 119.4777 120.2792 120.2431 119.9203 120.1188 119.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 13 13 11 11 11 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 26 26 27 27 1 1 6 6 3 3 6 6 8 8 28 28 10 10 17 17 10 10 16 16 2 2 29 29 30 30 13 13 19 19 13 13 18 18 12 12 31 31 12 12 32 32 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 38 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 14 14 11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 6 10 5 9 4 7 15 29 30 11 26 27 11 26 27 1 10 1 10 3 14 3 14 2 4 2 4 2 4 12 28 12 28 1 5 1 5 16 17 16 17 20 31 20 31 21 32 21 32 18 19 18 19 18 19 22 33 22 33 23 34 23 34 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 21 39 21 39 20 39 20 39 23 40 23 40 22 40 22 0.896 -178.5183 179.6234 -0.4517 4.8673 -176.9668 84.5219 -38.6104 -155.3133 67.118 -173.1785 -55.7779 -110.9269 8.7766 126.1771 -179.2476 0.1419 -1.0428 178.3466 -1.5029 179.0175 -179.7813 0.7391 24.1854 -157.5915 -94.6004 83.6227 149.0923 -32.6846 -0.7567 178.4939 179.9514 -0.798 -179.6319 0.2832 -0.1635 179.7516 177.4928 -2.619 -1.7551 178.1331 179.7707 -0.7618 -0.1243 179.3432 -179.7511 0.2379 0.1363 -179.8747 -98.3937 81.1939 21.9781 -158.4343 148.1535 -32.2589 179.5815 0.3074 -0.0098 -179.2838 -179.2305 0.249 0.3617 179.8412 -0.0085 -179.9525 -179.4737 0.5822 -0.0168 179.873 179.9942 -0.116 -0.2307 179.5798 179.0353 -1.1541 -0.4722 179.5286 -179.9497 0.0511 0.1304 -179.8225 -179.9257 0.1214 -0.1183 179.8347 179.9923 -0.0547 0.1215 -179.9645 -179.6886 0.2253 0.2288 -179.6853 -179.7721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,10,7,13,12,15,8,11,9,14,6,4,3,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40OOO1O1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s3s6;s8;s2s4s7;s10;s2;s1s5s9;s13;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s7;s7;s10;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.142912 0.000000 3.548824 3.903881 0.000000 4.718231 2.271808 5.023412 0.000000 2.251217 6.081989 3.141651 6.398184 0.000000 2.285176 3.201737 2.334448 3.197842 3.503702 0.000000 3.700538 2.350465 2.948232 2.453173 4.910959 1.467252 0.000000 1.412121 4.143530 3.522754 3.410921 3.435456 1.439363 2.568433 0.000000 2.379391 3.838459 1.198220 4.431049 2.522095 1.413059 2.537312 2.369287 0.000000 2.425353 4.543973 4.782218 3.106787 4.638273 2.516457 3.126711 1.338895 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0.000000 5.289905 3.259947 6.736584 4.611101 6.900982 5.107770 5.245455 4.657032 5.926024 4.245663 4.197575 4.482565 2.540133 6.041151 1.418719 4.634684 5.181094 2.448957 0.000000 5.492132 6.679725 8.557050 7.011977 7.760528 6.273717 6.730845 5.009567 7.348300 3.780027 6.673493 2.469613 7.013953 6.934318 5.929116 1.408191 2.833189 5.800829 5.426459 0.000000 4.344645 6.893858 7.877683 7.851450 6.256428 5.945071 6.884036 4.532248 6.623898 3.829422 7.140806 2.461218 7.483025 5.745030 6.675119 2.816821 1.408804 7.042247 5.895189 2.445205 0.000000 6.979006 4.633238 8.363206 4.530189 8.977042 6.374875 6.012447 5.941300 7.560505 5.018908 4.821562 5.111317 3.840658 7.923975 2.455384 4.492312 6.214668 1.412882 2.825536 5.155640 6.702633 0.000000 5.952470 4.514874 7.895078 5.539913 7.763288 6.055142 6.234509 5.351712 6.970589 4.643477 5.259545 4.454633 3.838906 6.924130 2.456385 4.253831 5.084575 2.828731 1.411473 4.725221 5.479079 2.449397 0.000000 5.434774 7.346438 8.820010 8.005893 7.513900 6.695445 7.409151 5.318485 7.571310 4.316192 7.492539 2.854235 7.757845 6.878515 6.740105 2.445417 2.455894 6.840287 6.013566 1.414873 1.416087 6.247555 5.324296 0.000000 6.770101 5.082102 8.640918 5.508326 8.763818 6.631668 6.574379 5.956645 7.723869 5.017090 5.522931 4.783597 4.347449 7.819130 2.836944 4.178499 5.636368 2.449805 2.447293 4.572152 5.926900 1.414600 1.414857 5.458575 0.000000 4.316772 2.949313 2.445117 2.915768 5.036461 2.064721 1.107453 3.404964 2.523007 4.148780 2.154508 5.611176 4.328810 3.985835 5.267605 6.431636 6.489564 5.778230 6.065006 7.824130 7.869242 6.921436 7.158404 8.463949 7.539572 0.000000 4.121324 3.277943 3.751339 2.613694 5.551626 2.125432 1.103655 2.870797 3.271498 3.083940 2.145580 4.470721 4.551919 4.362730 5.005730 5.070539 5.551208 5.194396 5.776614 6.460624 6.840305 6.092985 6.591459 7.238640 6.735029 1.788175 0.000000 3.407880 3.283699 5.074015 3.357452 5.592519 2.704948 2.745612 2.085571 4.063677 1.097392 2.844741 2.177266 4.174580 4.412630 3.858040 2.614806 3.497454 3.995947 4.184895 4.022005 4.638211 4.435558 4.600875 4.857138 4.719366 3.848169 2.526984 0.000000 6.266172 2.131897 5.780785 2.479343 7.453902 4.780458 4.074637 5.271611 5.534871 5.271005 2.586552 6.282662 1.102933 6.453315 2.182665 6.547018 7.326186 2.690073 3.443729 7.739552 8.404806 4.089068 4.620498 8.598387 4.877701 4.418220 4.705996 4.721591 0.000000 5.569933 2.052714 5.398766 3.775889 6.496413 4.611124 4.450492 4.930000 5.070350 5.147983 3.267726 6.026478 1.100350 5.677391 2.185920 6.536636 6.774287 3.418080 2.730022 7.631679 7.833195 4.601278 4.116806 8.227183 4.880837 4.815085 5.314131 4.967893 1.814588 0.000000 5.011130 5.113021 7.351788 4.983270 7.358738 4.974674 5.039123 4.024947 6.265314 2.662096 4.836480 2.184584 5.481267 6.300761 4.529652 1.097284 3.447290 4.194437 4.531083 2.171794 3.914073 3.843324 4.202911 3.437821 3.846590 6.138181 4.672045 2.329082 6.023412 6.300368 0.000000 2.265760 5.614459 5.861553 6.873874 4.092991 4.213433 5.410996 2.866965 4.625836 2.805227 5.922792 2.187257 6.509653 3.604524 6.120366 3.446120 1.092479 6.795043 5.492139 3.925649 2.171514 6.899471 5.614475 3.443245 6.346251 6.255221 5.565420 3.879420 7.459556 6.744019 4.355180 0.000000 6.893457 3.539633 7.304828 2.771959 8.652209 5.616147 4.838125 5.680852 6.766877 5.075580 3.427931 5.743225 2.742815 7.525671 2.176354 5.459390 6.999366 1.095829 3.439510 6.498652 7.830842 2.182867 3.924466 7.622939 3.445310 5.531621 4.973622 4.257186 2.458317 3.729350 4.665984 7.480892 0.000000 4.920661 3.272027 6.333676 5.082381 6.252875 4.971298 5.332460 4.547431 5.552602 4.418369 4.440209 4.693765 2.743388 5.528146 2.179979 5.125127 5.152782 3.442217 1.096732 5.902843 5.923398 3.922264 2.177541 6.271668 3.441237 6.061049 6.014972 4.577327 3.777186 2.534974 5.200849 5.260388 4.343785 0.000000 6.530022 7.331450 9.463007 7.427971 8.823260 7.132495 7.433331 5.940881 8.281204 4.644353 7.255999 3.458535 7.521505 7.960374 6.323733 2.172075 3.928707 5.969237 5.893196 1.095525 3.440579 5.118081 5.024839 2.181261 4.580917 8.535583 7.086804 4.687995 8.158314 8.202307 2.496269 5.021172 6.623709 6.506111 0.000000 4.755603 7.680380 8.353603 8.799566 6.358034 6.617808 7.683307 5.219442 7.117137 4.719440 8.012409 3.450461 8.290573 6.051059 7.533986 3.912543 2.168375 8.001726 6.648882 3.438430 1.095722 7.670980 6.241245 2.179107 6.804113 8.613812 7.698479 5.612878 9.259165 8.537766 5.009793 2.492626 8.824464 6.542783 4.347205 0.000000 7.816759 5.475272 9.154764 4.954559 9.885866 7.115245 6.620816 6.702958 8.369961 5.685091 5.454153 5.729277 4.717840 8.794408 3.446601 4.902533 6.896246 2.176625 3.921144 5.462018 7.296914 1.095624 3.442771 6.672145 2.180358 7.520259 6.551935 4.985876 4.784101 5.547383 4.109585 7.663918 2.513158 5.017874 5.219929 8.300691 0.000000 6.119573 5.294196 8.379844 6.524090 7.846489 6.595157 6.971078 5.747186 7.399972 5.079706 6.127351 4.646670 4.715034 7.134413 3.447536 4.500628 4.979920 3.923903 2.176373 4.712068 5.166345 3.442280 1.095180 5.046012 2.180162 7.899966 7.353454 5.238336 5.577522 4.825156 4.685683 5.485890 5.019615 2.506618 5.049014 5.787037 4.348457 0.000000 6.443178 8.389460 9.882161 9.040060 8.433922 7.783871 8.503120 6.399949 8.630199 5.411608 8.560552 3.949786 8.724986 7.872780 7.633889 3.439320 3.446907 7.682258 6.832985 2.182946 2.183653 6.954085 5.997900 1.095558 6.067900 9.559191 8.316716 5.929794 9.566782 9.169721 4.343509 4.345332 8.492653 7.094222 2.517095 2.512560 7.306495 5.595312 0.000000 7.480718 6.141111 9.600180 6.478991 9.537707 7.518470 7.508094 6.724578 8.628812 5.679436 6.528339 5.199115 5.443205 8.623817 3.932702 4.378491 5.945225 3.442995 3.439720 4.440659 5.983483 2.181148 2.179682 5.298583 1.095759 8.509080 7.584606 5.426424 5.954149 5.956872 4.111804 6.758542 4.351978 4.345678 4.238405 6.824106 2.513182 2.510511 5.731365 0.000000 0.2442424 0.1994561 0.1295359 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= 264 265 265 265 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 84825 LenC2= 14175 LenP2D= 44538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.00D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1161.86219613461 -1161.97760327122 -0.115407136612 -1162.04350119401 -0.065897922786 -1161.38408345038 0.659417743631 -1162.36112547025 -0.977042019878 -1162.39711444478 -0.035988974521 -1162.40588842422 -0.008773979448 -1162.40724237746 -0.001353953237 -1162.40740945170 -0.000167074242 -1162.40742688278 -0.000017431074 -1162.40741439013 0.000012492645 -1162.40741300844 0.000001381689 -1162.40741260407 0.000000404371 -1162.40742138652 -0.000008782445 -1162.40742172108 -0.000000334564 -1162.40742174285 -0.000000021771 -1162.40742174311 -0.000000000263 -1162.40742174328 -0.000000000171 -1162.40742174327 0.000000000015 -1162.40742174 19 1.158183044899e+03 -6.869243234190e+03 2.470803071444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15748478e-01 -7.02679130e-01 -1.81158183e+00 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 8 8 8 8 8 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 0.006070657 -0.006692397 -0.011030272 -0.006954865 0.017798664 0.010209308 -0.062311803 0.051313155 0.013185186 0.037827047 -0.045345196 -0.036973772 -0.010171684 0.008337175 0.079716205 0.010625784 -0.009980334 -0.000882716 0.004198486 0.015401351 -0.002051786 -0.022067561 0.022391472 0.010725284 0.062073956 -0.048642897 -0.011539242 0.012019465 -0.009803441 -0.023810734 -0.024272545 0.047348464 0.026026658 -0.011308960 0.008751668 -0.003592839 -0.011871945 -0.000563300 -0.008525597 -0.002212708 0.001768984 -0.065048581 -0.004194687 0.004731114 -0.009600140 -0.000811963 0.000078594 -0.005861116 0.002993586 0.002641620 0.016082561 0.008853297 -0.002045833 -0.006742927 -0.005364341 0.003322354 0.000948844 0.003358993 -0.005848871 -0.008557644 0.001390647 0.001618629 0.009011239 0.008132921 -0.006620606 0.000619504 -0.008413251 -0.000101983 0.007300119 0.008515755 -0.007828031 0.000281323 -0.000021081 -0.008471936 0.006829249 0.008211577 -0.012100176 0.002450052 -0.003707517 -0.004943865 0.005359779 -0.002221335 0.001079221 0.006587421 -0.000083421 -0.000607337 0.001146275 0.000280759 -0.007069348 -0.000763895 -0.002607650 0.001106290 -0.004406475 0.000982109 -0.001292012 -0.001599918 -0.000249051 -0.000380173 -0.001386774 -0.003499653 0.003502277 -0.000943901 0.001617847 -0.002558535 -0.003520670 0.001819397 -0.000184044 0.003904767 0.002955396 -0.002777354 0.000028599 -0.003348727 -0.000542148 0.002872830 0.004054943 -0.003356280 0.000675320 -0.000287874 -0.003434935 0.002878475 0.079716205 0.017685703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.43131219553 -1162.43131991809 -0.000007722553 -1162.43131963882 0.000000279268 -1162.43131996280 -0.000000323984 -1162.43131996769 -0.000000004887 -1162.43131997306 -0.000000005371 -1162.43131997403 -0.000000000966 -1162.43131997405 -0.000000000025 -1162.43131997 8 1.156954759909e+03 -6.911690331313e+03 2.492573178779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V -18.852759 -18.831640 -18.800700 -18.787257 -18.780993 -14.095940 -10.060696 -10.058022 -10.042575 -10.032458 -9.987562 -9.977306 -9.940409 -9.937331 -9.933331 -9.922963 -9.922908 -9.921791 -9.921463 -9.921149 -9.919154 -9.918529 -9.917809 -9.916346 -9.913551 -1.063470 -1.033949 -0.994253 -0.987192 -0.956988 -0.908900 -0.795075 -0.794000 -0.751596 -0.742889 -0.716794 -0.692959 -0.690125 -0.685267 -0.653963 -0.629460 -0.592713 -0.586331 -0.564539 -0.559151 -0.555048 -0.543552 -0.523564 -0.498854 -0.481783 -0.478771 -0.476481 -0.456406 -0.450037 -0.444053 -0.430573 -0.427089 -0.422543 -0.420660 -0.408171 -0.405006 -0.398182 -0.392066 -0.389712 -0.386526 -0.381102 -0.380038 -0.372061 -0.369894 -0.364360 -0.359050 -0.342277 -0.337821 -0.328677 -0.324590 -0.320281 -0.311424 -0.308551 -0.290019 -0.281188 -0.280828 -0.270983 -0.254643 -0.241671 -0.241461 -0.239498 -0.236615 -0.203972 -0.131236 -0.074151 -0.066291 -0.062567 -0.053040 -0.047685 -0.000685 0.008895 0.028701 0.031663 0.060708 0.070926 0.081416 0.087659 0.089578 0.094348 0.101506 0.103643 0.108184 0.116505 0.120001 0.126244 0.127749 0.130006 0.133371 0.136047 0.141459 0.145060 0.148282 0.158999 0.162308 0.171159 0.172746 0.176777 0.194746 0.199864 0.206239 0.212466 0.215961 0.222725 0.227487 0.232242 0.233337 0.245977 0.251492 0.256087 0.263401 0.265465 0.273438 0.280623 0.284175 0.289956 0.297770 0.299496 0.305959 0.310387 0.312332 0.319210 0.324728 0.328211 0.334508 0.341332 0.346719 0.348917 0.353113 0.355506 0.358698 0.366210 0.371993 0.375549 0.378129 0.384203 0.391597 0.395620 0.397113 0.404910 0.407776 0.412447 0.421267 0.423157 0.431031 0.432054 0.439130 0.450895 0.451601 0.460222 0.468482 0.478566 0.491544 0.497239 0.499067 0.508252 0.518908 0.524588 0.532014 0.545795 0.561640 0.571218 0.583039 0.593845 0.600700 0.610232 0.614877 0.622554 0.640658 0.644620 0.660903 0.664822 0.677482 0.689220 0.697952 0.699986 0.712664 0.719864 0.726957 0.740616 0.751773 0.763176 0.795415 0.802277 0.815792 0.823462 0.832821 0.844315 0.853815 0.875751 0.885818 0.896858 0.903157 0.906780 0.918014 0.936553 0.944211 0.948731 0.970289 0.977596 0.984104 0.994295 1.002450 1.017141 1.024842 1.047409 1.069434 1.090860 1.099661 1.116232 1.120900 1.124496 1.157499 1.166673 1.190210 1.204389 1.231674 1.237259 1.290477 1.311927 1.314125 1.366208 1.436781 1.471681 1.476978 1.504400 1.638259 1.655047 1.679872 1.711513 1.748576 22.250239 22.289484 22.355222 22.367545 22.451384 22.484409 22.503791 22.537601 22.545423 22.554260 22.570432 22.577538 22.628259 22.639021 22.657434 22.678383 22.742787 22.759734 22.767440 31.466825 41.478640 41.490987 41.500700 41.509497 41.530092 29.114921 29.115427 29.116451 29.116849 29.117317 22.044049 15.955461 15.956989 15.955795 15.956110 15.956089 15.957879 15.953285 15.955139 15.955320 15.956256 15.954815 15.955412 15.955359 15.955937 15.954471 15.955936 15.955800 15.955628 15.954380 2.340426 2.486546 2.687772 2.615144 2.814975 2.343969 1.503766 1.509891 1.665980 1.682103 1.645798 1.727372 1.609088 1.626325 1.726904 1.835759 1.688845 1.846959 1.481613 1.554748 1.557159 1.573612 1.600790 1.646400 1.154681 1.389163 1.093120 1.437233 1.397415 1.501069 1.481464 1.473580 1.506699 2.025126 2.361525 1.735795 1.670112 1.680168 1.286779 1.390455 1.488930 1.450300 1.755448 1.665951 1.841952 1.771580 1.151904 1.226536 1.628430 1.658549 1.480029 1.489694 1.419134 2.231092 2.422706 2.294007 1.446875 2.163902 1.154957 1.620799 2.161172 1.222803 1.593224 2.098162 2.220544 1.680720 1.727147 1.382537 1.374657 2.311764 1.895467 2.322711 2.243052 1.598596 1.823632 1.344890 1.559101 1.702279 1.603808 1.689622 1.854435 1.661557 1.193604 1.276631 1.605596 1.348518 1.317201 1.873179 1.224522 1.531912 1.384575 1.386025 1.522782 1.506401 1.458446 1.850861 1.819849 1.251022 1.415617 1.494393 1.445178 1.555277 1.222149 1.452231 1.482383 1.498902 1.395012 1.468931 1.570154 1.415350 1.437529 1.568342 1.566665 1.767103 1.562615 1.590438 1.701521 1.582434 2.119622 1.954493 1.696849 1.775224 1.582940 1.895686 1.636345 1.932177 1.748798 1.639023 1.523741 1.775201 1.768495 1.751740 1.834836 1.612155 1.664851 1.666631 1.780702 2.221830 2.096918 1.925841 2.113904 2.278181 2.125975 2.221946 1.954162 1.876561 2.030031 2.401811 2.090218 2.131763 1.972459 2.436046 2.159630 2.036067 2.147066 2.039337 2.155206 2.914360 1.981685 2.428241 1.999989 2.248389 2.158166 2.411814 3.107350 2.843451 2.120687 2.195421 2.119609 2.222747 2.008072 2.357755 2.573869 2.528021 2.476415 2.426968 2.674235 2.691666 2.484234 2.555201 2.529312 2.413915 2.592162 2.653155 2.747008 2.594264 2.657484 2.698823 2.809213 2.812691 2.876445 2.902393 2.939425 2.907075 2.866351 2.927116 2.848992 2.959594 2.942468 2.862518 2.938776 2.912415 2.901802 3.033651 2.922621 3.080900 2.683724 2.746251 2.786297 2.820748 2.803657 2.954450 2.803339 3.005837 2.711288 2.886282 2.839627 2.809784 2.874509 2.719817 2.864241 3.314850 3.439608 3.005112 3.020767 5.123814 5.099443 5.081986 5.355330 5.317486 57.408224 57.408074 57.412841 57.406217 57.401760 57.382640 57.408840 57.406430 57.405187 57.394089 57.399302 57.399991 57.397936 57.388717 57.395613 57.398012 57.399398 57.381246 57.379255 80.073908 105.846183 105.847607 105.842637 105.844792 105.840736 1.156954759909D+03 PT28799.100S 2018-03-14T04:53:18.000+01:00 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 O O O O O 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 -0.262551 -0.210475 -0.137663 -0.217386 -0.088769 -0.251947 -0.519992 0.448576 0.079959 -0.416337 0.310903 0.449531 -0.511574 0.065605 0.475186 -0.408268 -0.365428 -0.354611 -0.400185 -0.243292 -0.241866 -0.237297 -0.225125 -0.242936 -0.233186 0.279097 0.259657 0.272952 0.241973 0.231299 0.239631 0.291492 0.272430 0.241609 0.231212 0.233673 0.237051 0.235024 0.234666 0.237364 0.00000 -14.09594 -10.06070 -10.05802 -10.04257 -10.03246 -9.98756 -9.97731 -9.94041 -9.93733 -9.93333 -9.92296 -9.92291 -9.92179 -9.92146 -9.92115 -9.91915 -9.91853 -9.91781 -9.91635 -9.91355 -1.06347 -1.03395 -0.99425 -0.98719 -0.95699 -0.90890 -0.79507 -0.79400 -0.75160 -0.74289 -0.71679 -0.69296 -0.69013 -0.68527 -0.65396 -0.62946 -0.59271 -0.58633 -0.56454 -0.55915 -0.55505 -0.54355 -0.52356 -0.49885 -0.48178 -0.47877 -0.47648 -0.45641 -0.45004 -0.44405 -0.43057 -0.42709 -0.42254 -0.42066 -0.40817 -0.40501 -0.39818 -0.39207 -0.38971 -0.38653 -0.38110 -0.38004 -0.37206 -0.36989 -0.36436 -0.35905 -0.34228 -0.33782 -0.32868 -0.32459 -0.32028 -0.31142 -0.30855 -0.29002 -0.28119 -0.28083 -0.27098 -0.25464 -0.24167 -0.24146 -0.23950 -0.23661 -0.20397 -0.13124 -0.07415 -0.06629 -0.06257 -0.05304 -0.04768 -0.00068 0.00890 0.02870 0.03166 0.06071 0.07093 0.08142 0.08766 0.08958 0.09435 0.10151 0.10364 0.10818 0.11651 0.12000 0.12624 0.12775 0.13001 0.13337 0.13605 0.14146 0.14506 0.14828 0.15900 0.16231 0.17116 0.17275 0.17678 0.19475 0.19986 0.20624 0.21247 0.21596 0.22273 0.22749 0.23224 0.23334 0.24598 0.25149 0.25609 0.26340 0.26546 0.27344 0.28062 0.28418 0.28996 0.29777 0.29950 0.30596 0.31039 0.31233 0.31921 0.32473 0.32821 0.33451 0.34133 0.34672 0.34892 0.35311 0.35551 0.35870 0.36621 0.37199 0.37555 0.37813 0.38420 0.39160 0.39562 0.39711 0.40491 0.40778 0.41245 0.42127 0.42316 0.43103 0.43205 0.43913 0.45089 0.45160 0.46022 0.46848 0.47857 0.49154 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0.50916 0.24629 0.51340 0.25096 0.51547 0.25898 0.51259 0.20265 0.51289 0.22676 0.51495 0.24600 0.51604 0.25460 0.51538 0.25387 0.51545 0.25249 0.51517 0.25174 0.51550 0.25232 0.51531 0.25361 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 O O O O O 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 -0.262653 -0.238242 -0.187155 -0.237373 -0.118771 -0.218296 -0.514353 0.442690 0.103208 -0.392163 0.293208 0.465355 -0.481436 0.091610 0.455296 -0.381189 -0.378242 -0.372559 -0.360349 -0.244394 -0.223938 -0.234738 -0.217410 -0.243261 -0.225277 0.291467 0.274822 0.235721 0.244547 0.235640 0.225548 0.284763 0.260346 0.239048 0.229359 0.230749 0.232065 0.233092 0.232186 0.231078 0.00000 9.09083017e-02 -2.29440166e+00 -1.08951820e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2311 -5.8318 -2.7693 6.4600 -138.7532 -155.6268 -150.9948 -2.0329 -2.3671 -13.6132 9.7051 -7.1685 -2.5366 -2.0329 -2.3671 -13.6132 -28.0832 -226.1827 3.1341 51.4688 -20.5987 20.3133 10.5675 -79.9487 -71.2732 -14.8098 -3641.0817 -5972.6848 -2298.4513 38.8004 -692.9826 167.3100 -597.9932 -793.9344 -414.9843 -1499.9807 -904.1043 -1355.6110 -165.8998 -252.3233 35.3676 0 -1162.43132 9.428E-9 8.71E-6 7.2155028,-5.329629,-1.8858738,-1.5114355,-1.7598673,-10.1210818 C01 [X(C19H15N1O5)] 0.0909083 -2.2944017 -1.0895182 @ -0.000003320 -0.000002088 0.000001273 -0.000021773 -0.000028950 -0.000005797 -0.000003643 -0.000013809 0.000009515 0.000004311 -0.000003768 0.000018722 -0.000004727 -0.000018670 -0.000006088 -0.000012098 -0.000004557 0.000005345 -0.000010085 0.000000434 -0.000012741 0.000009878 -0.000014783 0.000004305 -0.000000158 0.000017453 0.000016599 -0.000003666 0.000000085 0.000000453 -0.000013862 0.000031282 -0.000008241 0.000008142 0.000004477 -0.000003676 0.000020851 0.000029172 0.000015528 0.000000282 0.000022112 0.000018690 0.000001489 -0.000012837 -0.000009583 -0.000002465 -0.000001421 -0.000007563 0.000000063 -0.000001276 -0.000000668 -0.000007240 0.000006768 0.000006562 -0.000002223 -0.000000343 0.000007721 0.000002944 0.000002820 -0.000005933 0.000003888 -0.000000695 -0.000002286 0.000005662 -0.000003370 -0.000006377 0.000003223 -0.000001396 -0.000003718 0.000003425 0.000001195 -0.000005264 0.000000396 0.000001458 -0.000009227 -0.000001998 -0.000001178 0.000007045 0.000001652 0.000003944 0.000006524 -0.000000859 0.000002191 0.000000574 -0.000000571 -0.000003287 0.000003769 -0.000006493 -0.000008781 0.000003577 0.000001160 0.000004354 -0.000001674 0.000001615 -0.000002935 -0.000000755 0.000001047 -0.000001125 -0.000000561 0.000004296 -0.000006260 -0.000000343 0.000003633 0.000003973 -0.000007491 0.000003317 -0.000002343 -0.000005635 0.000002957 0.000003212 -0.000002939 0.000004051 -0.000001848 -0.000003839 0.000003515 0.000000841 -0.000008568 0.000003384 -0.000000050 -0.000007237 322.20699999999977 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,10,7,13,12,15,8,11,9,14,6,4,3,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40OOO1O1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s3s6;s8;s2s4s7;s10;s2;s1s5s9;s13;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s7;s7;s10;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000272841 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,10,7,13,12,15,8,11,9,14,6,4,3,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40OOO1O1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s3s6;s8;s2s4s7;s10;s2;s1s5s9;s13;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s7;s7;s10;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16002.inp" -scrdir="/scratch/" chk=000272841-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272841 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000046 0.088540 0.027366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.7310521366 280 660 280 88 88 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 40 40 40 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 0 322.20699999999977 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,10,7,13,12,15,8,11,9,14,6,4,3,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40OOO1O1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s3s6;s8;s2s4s7;s10;s2;s1s5s9;s13;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s7;s7;s10;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179021 0.000000 3.599569 3.951991 0.000000 5.604306 2.338505 5.051463 0.000000 2.354640 5.388078 3.121215 7.055189 0.000000 2.279868 2.727631 2.378907 3.666596 3.532488 0.000000 3.693131 2.418195 2.937174 2.450139 4.907542 1.457822 0.000000 1.415028 3.246199 3.551007 4.308210 3.507651 1.413021 2.552773 0.000000 2.375084 3.484966 1.254750 4.747640 2.515378 1.404698 2.503175 2.342609 0.000000 2.463035 3.558443 4.822096 4.202838 4.762654 2.496605 3.101178 1.365917 3.663680 0.000000 4.464306 1.379868 3.960724 1.251281 5.822306 2.528662 1.536508 3.258451 3.562493 3.435083 0.000000 3.092499 4.746557 6.105167 5.432012 5.424945 3.876786 4.563483 2.554649 4.885329 1.463793 4.773622 0.000000 5.404470 1.520712 5.368631 2.802060 6.643418 4.217472 3.831065 4.519502 4.951859 4.544862 2.465707 5.477829 0.000000 1.452926 4.340292 2.503909 5.881834 1.230207 2.321480 3.731829 2.340761 1.523595 3.656714 4.663277 4.507975 5.673629 0.000000 5.548745 2.494237 6.366996 3.376113 7.162529 4.761392 4.512677 4.631105 5.702705 4.243760 3.210955 4.829392 1.510541 6.168746 0.000000 4.501464 5.391448 7.292870 5.662881 6.843983 4.961299 5.334324 3.783768 6.119199 2.472571 5.295604 1.427786 5.854020 5.892352 4.920556 0.000000 2.997371 5.658772 6.482720 6.679943 5.072984 4.541722 5.530504 3.129025 5.228054 2.556097 5.878544 1.428893 6.413132 4.431289 5.803668 2.452495 0.000000 6.417693 3.418746 7.274714 3.326869 8.237751 5.477264 4.973822 5.318145 6.604551 4.647100 3.629169 5.130043 2.542885 7.160041 1.418746 4.849333 6.288687 0.000000 5.289905 3.259947 6.736584 4.611101 6.900982 5.107770 5.245455 4.657032 5.926024 4.245663 4.197576 4.482565 2.540134 6.041152 1.418720 4.634684 5.181094 2.448957 0.000000 5.492132 6.679725 8.557051 7.011977 7.760528 6.273716 6.730844 5.009568 7.348299 3.780026 6.673493 2.469613 7.013953 6.934318 5.929116 1.408191 2.833188 5.800828 5.426459 0.000000 4.344645 6.893858 7.877683 7.851450 6.256429 5.945071 6.884036 4.532248 6.623897 3.829421 7.140806 2.461218 7.483025 5.745030 6.675119 2.816821 1.408804 7.042247 5.895189 2.445206 0.000000 6.979006 4.633238 8.363207 4.530190 8.977042 6.374875 6.012447 5.941300 7.560505 5.018908 4.821562 5.111317 3.840658 7.923975 2.455384 4.492312 6.214668 1.412882 2.825536 5.155640 6.702633 0.000000 5.952469 4.514874 7.895079 5.539913 7.763287 6.055141 6.234508 5.351711 6.970589 4.643477 5.259545 4.454633 3.838906 6.924130 2.456385 4.253830 5.084575 2.828731 1.411473 4.725220 5.479079 2.449396 0.000000 5.434774 7.346439 8.820010 8.005894 7.513901 6.695445 7.409151 5.318486 7.571310 4.316191 7.492539 2.854236 7.757846 6.878516 6.740106 2.445417 2.455895 6.840288 6.013566 1.414873 1.416087 6.247555 5.324296 0.000000 6.770100 5.082102 8.640918 5.508326 8.763818 6.631667 6.574379 5.956645 7.723869 5.017089 5.522932 4.783597 4.347450 7.819130 2.836944 4.178498 5.636367 2.449806 2.447293 4.572152 5.926900 1.414600 1.414857 5.458575 0.000000 4.316773 2.949313 2.445118 2.915768 5.036462 2.064721 1.107454 3.404964 2.523008 4.148780 2.154508 5.611176 4.328810 3.985835 5.267605 6.431637 6.489564 5.778230 6.065006 7.824130 7.869242 6.921437 7.158404 8.463949 7.539572 0.000000 4.121325 3.277943 3.751339 2.613694 5.551626 2.125432 1.103655 2.870798 3.271498 3.083941 2.145580 4.470721 4.551919 4.362730 5.005730 5.070539 5.551208 5.194395 5.776615 6.460624 6.840305 6.092985 6.591459 7.238641 6.735029 1.788175 0.000000 3.407881 3.283698 5.074015 3.357451 5.592520 2.704947 2.745611 2.085572 4.063677 1.097393 2.844741 2.177266 4.174580 4.412630 3.858040 2.614807 3.497454 3.995946 4.184895 4.022005 4.638212 4.435558 4.600875 4.857139 4.719365 3.848169 2.526984 0.000000 6.266172 2.131896 5.780786 2.479344 7.453902 4.780458 4.074637 5.271611 5.534872 5.271005 2.586553 6.282662 1.102933 6.453315 2.182665 6.547018 7.326186 2.690073 3.443729 7.739552 8.404806 4.089068 4.620498 8.598388 4.877701 4.418220 4.705997 4.721591 0.000000 5.569933 2.052714 5.398767 3.775889 6.496413 4.611124 4.450491 4.930000 5.070351 5.147983 3.267726 6.026478 1.100350 5.677391 2.185920 6.536636 6.774288 3.418080 2.730022 7.631678 7.833195 4.601278 4.116806 8.227184 4.880837 4.815085 5.314131 4.967893 1.814587 0.000000 5.011131 5.113021 7.351789 4.983270 7.358739 4.974674 5.039123 4.024948 6.265314 2.662096 4.836480 2.184585 5.481267 6.300762 4.529651 1.097285 3.447290 4.194436 4.531083 2.171794 3.914073 3.843324 4.202910 3.437822 3.846590 6.138182 4.672045 2.329083 6.023412 6.300368 0.000000 2.265760 5.614459 5.861553 6.873874 4.092992 4.213433 5.410996 2.866964 4.625835 2.805226 5.922791 2.187256 6.509653 3.604524 6.120366 3.446120 1.092479 6.795043 5.492139 3.925650 2.171514 6.899470 5.614474 3.443246 6.346250 6.255221 5.565420 3.879420 7.459556 6.744019 4.355181 0.000000 6.893457 3.539633 7.304828 2.771959 8.652209 5.616146 4.838125 5.680852 6.766877 5.075580 3.427931 5.743225 2.742815 7.525671 2.176354 5.459390 6.999365 1.095829 3.439511 6.498652 7.830842 2.182868 3.924466 7.622939 3.445310 5.531621 4.973622 4.257185 2.458318 3.729350 4.665983 7.480892 0.000000 4.920661 3.272026 6.333677 5.082380 6.252875 4.971298 5.332459 4.547431 5.552602 4.418368 4.440209 4.693765 2.743388 5.528147 2.179979 5.125126 5.152782 3.442217 1.096731 5.902843 5.923398 3.922264 2.177541 6.271669 3.441236 6.061049 6.014972 4.577326 3.777186 2.534974 5.200848 5.260387 4.343785 0.000000 6.530022 7.331450 9.463008 7.427971 8.823261 7.132495 7.433331 5.940882 8.281204 4.644353 7.255999 3.458536 7.521506 7.960374 6.323732 2.172075 3.928707 5.969237 5.893196 1.095525 3.440579 5.118081 5.024839 2.181261 4.580917 8.535583 7.086805 4.687996 8.158314 8.202307 2.496269 5.021172 6.623709 6.506111 0.000000 4.755602 7.680380 8.353603 8.799566 6.358034 6.617807 7.683307 5.219442 7.117137 4.719439 8.012409 3.450461 8.290573 6.051059 7.533986 3.912543 2.168375 8.001726 6.648882 3.438430 1.095722 7.670980 6.241245 2.179108 6.804113 8.613812 7.698479 5.612878 9.259165 8.537767 5.009794 2.492626 8.824464 6.542783 4.347206 0.000000 7.816759 5.475271 9.154764 4.954560 9.885866 7.115245 6.620815 6.702958 8.369961 5.685090 5.454153 5.729277 4.717840 8.794408 3.446600 4.902532 6.896245 2.176625 3.921143 5.462017 7.296914 1.095624 3.442771 6.672144 2.180358 7.520259 6.551935 4.985875 4.784101 5.547383 4.109584 7.663918 2.513158 5.017873 5.219929 8.300691 0.000000 6.119572 5.294196 8.379844 6.524089 7.846489 6.595156 6.971077 5.747185 7.399972 5.079705 6.127351 4.646670 4.715035 7.134413 3.447536 4.500627 4.979920 3.923903 2.176373 4.712067 5.166345 3.442279 1.095181 5.046012 2.180162 7.899966 7.353454 5.238336 5.577521 4.825156 4.685682 5.485890 5.019615 2.506618 5.049014 5.787037 4.348456 0.000000 6.443178 8.389461 9.882162 9.040061 8.433923 7.783871 8.503120 6.399950 8.630199 5.411608 8.560552 3.949787 8.724988 7.872780 7.633890 3.439321 3.446907 7.682258 6.832986 2.182947 2.183654 6.954085 5.997900 1.095558 6.067900 9.559192 8.316717 5.929795 9.566783 9.169722 4.343509 4.345333 8.492653 7.094222 2.517095 2.512561 7.306495 5.595312 0.000000 7.480718 6.141111 9.600181 6.478991 9.537707 7.518470 7.508093 6.724578 8.628812 5.679436 6.528339 5.199115 5.443205 8.623817 3.932702 4.378491 5.945224 3.442995 3.439720 4.440659 5.983483 2.181148 2.179682 5.298582 1.095759 8.509080 7.584607 5.426424 5.954149 5.956872 4.111804 6.758541 4.351978 4.345677 4.238405 6.824106 2.513181 2.510511 5.731365 0.000000 C19H15NO5 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 0 322.20699999999977 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,10,7,13,12,15,8,11,9,14,6,4,3,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:40OOO1O1O1NCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s3s6;s8;s2s4s7;s10;s2;s1s5s9;s13;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s7;s7;s10;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2442424 0.1994561 0.1295359 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= 84825 LenC2= 14175 LenP2D= 44538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.00D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1161.88256248205 -1161.95491624926 -0.072353767208 -1161.90368634720 0.051229902061 -1161.33110202262 0.572584324585 -1162.39883832983 -1.067736307217 -1162.41674508175 -0.017906751918 -1162.42930869456 -0.012563612815 -1162.43091511670 -0.001606422133 -1162.43125122369 -0.000336106990 -1162.43127370811 -0.000022484422 -1162.43124765450 0.000026053609 -1162.43123722664 0.000010427863 -1162.43125153855 -0.000014311916 -1162.43125274461 -0.000001206053 -1162.43125412900 -0.000001384389 -1162.43125419081 -0.000000061819 -1162.43125419371 -0.000000002892 -1162.43125419383 -0.000000000119 -1162.43125419397 -0.000000000141 -1162.43125419396 0.000000000004 -1162.43125419 20 1.156955155829e+03 -6.911691327496e+03 2.492573865337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.97D+03 3.89D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 6.69D+02 4.88D+00. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.57D+00 1.63D-01. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.98D-03 3.58D-03. 100 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 4.66D-07 4.46D-05. 21 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 5.43D-11 5.38D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 7.93D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.275 56.842 210.396 -41.089 38.755 166.841 896.852 152.554 386.619 -189.694 112.725 369.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7046.800S 2018-03-14T05:23:54.000+01:00 -18.85275 -18.83164 -18.80069 -18.78723 -18.78098 -14.09593 -10.06069 -10.05800 -10.04257 -10.03245 -9.98756 -9.97731 -9.94041 -9.93733 -9.93334 -9.92296 -9.92291 -9.92179 -9.92146 -9.92114 -9.91915 -9.91852 -9.91780 -9.91634 -9.91354 -1.06346 -1.03394 -0.99425 -0.98718 -0.95698 -0.90890 -0.79507 -0.79400 -0.75159 -0.74288 -0.71679 -0.69296 -0.69013 -0.68526 -0.65396 -0.62946 -0.59271 -0.58633 -0.56454 -0.55915 -0.55505 -0.54355 -0.52356 -0.49885 -0.48178 -0.47876 -0.47648 -0.45640 -0.45003 -0.44405 -0.43057 -0.42709 -0.42254 -0.42065 -0.40817 -0.40500 -0.39818 -0.39206 -0.38971 -0.38652 -0.38110 -0.38004 -0.37205 -0.36989 -0.36435 -0.35904 -0.34227 -0.33781 -0.32867 -0.32459 -0.32028 -0.31143 -0.30855 -0.29001 -0.28118 -0.28082 -0.27098 -0.25463 -0.24168 -0.24146 -0.23949 -0.23662 -0.20397 -0.13123 -0.07414 -0.06630 -0.06257 -0.05304 -0.04768 -0.00068 0.00890 0.02871 0.03167 0.06072 0.07094 0.08143 0.08767 0.08959 0.09436 0.10151 0.10365 0.10820 0.11651 0.12000 0.12626 0.12776 0.13002 0.13339 0.13606 0.14147 0.14507 0.14829 0.15901 0.16232 0.17117 0.17276 0.17679 0.19477 0.19988 0.20628 0.21248 0.21597 0.22275 0.22750 0.23228 0.23336 0.24599 0.25151 0.25609 0.26342 0.26548 0.27345 0.28066 0.28422 0.29001 0.29778 0.29953 0.30597 0.31042 0.31235 0.31922 0.32475 0.32825 0.33453 0.34136 0.34675 0.34895 0.35314 0.35555 0.35871 0.36622 0.37199 0.37559 0.37816 0.38422 0.39159 0.39561 0.39713 0.40493 0.40781 0.41248 0.42129 0.42318 0.43104 0.43206 0.43914 0.45091 0.45162 0.46025 0.46855 0.47853 0.49155 0.49721 0.49906 0.50826 0.51883 0.52459 0.53202 0.54582 0.56167 0.57130 0.58304 0.59387 0.60070 0.61022 0.61487 0.62251 0.64068 0.64462 0.66091 0.66482 0.67751 0.68922 0.69795 0.70000 0.71267 0.71987 0.72695 0.74062 0.75177 0.76318 0.79543 0.80227 0.81582 0.82345 0.83287 0.84433 0.85380 0.87574 0.88582 0.89686 0.90316 0.90677 0.91801 0.93656 0.94425 0.94876 0.97028 0.97760 0.98414 0.99434 1.00247 1.01717 1.02486 1.04739 1.06945 1.09088 1.09969 1.11626 1.12094 1.12451 1.15752 1.16667 1.19021 1.20439 1.23169 1.23728 1.29048 1.31195 1.31411 1.36618 1.43680 1.47170 1.47699 1.50440 1.63826 1.65504 1.67990 1.71154 1.74859 22.25025 22.28948 22.35523 22.36756 22.45139 22.48442 22.50379 22.53761 22.54543 22.55427 22.57044 22.57754 22.62827 22.63902 22.65743 22.67839 22.74279 22.75973 22.76745 31.46683 41.47865 41.49099 41.50071 41.50951 41.53011 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 O O O O O 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 -0.262677 -0.238273 -0.187189 -0.237511 -0.118756 -0.218436 -0.514128 0.442785 0.103246 -0.392022 0.293362 0.465201 -0.481321 0.091566 0.454994 -0.381117 -0.378083 -0.372285 -0.360386 -0.244422 -0.223926 -0.234682 -0.217401 -0.243290 -0.225305 0.291402 0.274764 0.235662 0.244521 0.235627 0.225517 0.284712 0.260279 0.239062 0.229354 0.230750 0.232049 0.233077 0.232195 0.231087 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 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.262677 -0.238273 -0.187189 -0.237511 -0.118756 -0.218436 0.052038 0.442785 0.103246 -0.156360 0.293362 0.465201 -0.001173 0.091566 0.454994 -0.155600 -0.093372 -0.112006 -0.121324 -0.015068 0.006824 -0.002632 0.015676 -0.011095 0.005781 0.00000 2.44964939e+00 -4.00997451e-01 -5.47618148e-01 3.51275323e+02 5.68423850e+01 2.10395801e+02 -4.10886528e+01 3.87552188e+01 1.66841321e+02 -10.1864 -5.5254 -2.6455 -0.0004 0.0002 0.0006 7.3836 21.3200 24.1852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8144 21.2645 23.9540 40.0675 44.8488 51.4249 67.8528 72.6946 93.7878 112.4642 156.1751 163.3399 207.2001 223.5570 249.4598 253.2665 294.5923 301.5497 339.3207 342.2262 359.2700 384.6993 402.5265 404.3859 457.0782 481.9890 514.2917 532.5098 563.8897 591.2864 601.1959 605.5670 616.5012 617.5164 625.5900 656.5149 695.4806 696.9883 702.5809 728.2787 737.5178 759.5117 768.7076 787.9119 817.4251 831.5024 846.6626 856.0136 866.8381 882.6219 894.3221 928.5284 934.7193 935.5657 975.1704 981.8579 983.6655 987.6231 990.7798 1001.6113 1002.6343 1026.3282 1028.1484 1029.9872 1052.0505 1090.3533 1091.8275 1156.3458 1174.7312 1175.0957 1186.9988 1191.8007 1201.1701 1220.0079 1228.0535 1239.3080 1297.1198 1316.4442 1329.4505 1341.4602 1343.1803 1356.6795 1374.5007 1386.1315 1390.6539 1438.4061 1442.6851 1446.7796 1462.1746 1484.9790 1486.8658 1577.2438 1594.4605 1608.7167 1614.1217 1633.0911 1647.5688 1670.7109 1736.9830 3005.8306 3045.8669 3075.1709 3119.7959 3123.4827 3125.1471 3125.6746 3130.1692 3131.8495 3142.7522 3145.3335 3154.4200 3163.0091 3168.0658 3185.7993 5.3481 6.2611 4.1863 4.7500 5.7544 5.6523 8.7738 8.7307 6.7958 6.3028 8.3280 6.4317 6.0686 3.7110 4.8629 5.5192 7.5278 4.3568 6.1888 3.3188 4.0158 5.0638 2.7978 2.8353 8.2302 4.0206 3.3223 4.0362 7.9353 5.2662 6.6703 6.3218 6.5717 6.1824 6.9019 5.8765 5.0274 1.8593 1.8606 8.9506 4.8559 3.2619 1.7060 3.5807 3.5468 5.7893 1.3129 1.2526 1.3378 6.9053 6.4160 2.9543 1.5371 1.4904 1.8511 1.4206 1.3979 5.9142 5.6638 1.3325 1.3278 2.2122 2.3550 5.2055 3.4507 1.6933 1.5150 2.4652 1.0659 1.0656 1.7624 1.9106 1.1478 2.3983 1.2638 1.8834 1.6369 2.1451 1.2686 1.3550 1.3110 1.6891 4.8232 8.3008 3.4501 1.3163 2.1669 1.6861 1.1296 2.3096 2.3102 5.6270 6.0867 5.8138 6.0742 10.4766 11.8398 8.4871 12.9184 1.0613 1.0593 1.1001 1.0873 1.1030 1.0880 1.0910 1.0881 1.0876 1.0920 1.0936 1.0965 1.0993 1.1016 1.0954 0.0001 0.0017 0.0014 0.0045 0.0068 0.0088 0.0238 0.0272 0.0352 0.0470 0.1197 0.1011 0.1535 0.1093 0.1783 0.2086 0.3849 0.2334 0.4198 0.2290 0.3054 0.4415 0.2671 0.2732 1.0131 0.5503 0.5177 0.6743 1.4866 1.0848 1.4205 1.3659 1.4716 1.3890 1.5915 1.4923 1.4327 0.5322 0.5411 2.7970 1.5562 1.1087 0.5939 1.3097 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