Gaussian 09 GINC-KIMIK2062 CBGUSER 000065755 EM64L-G09RevD.01 29-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 428.3852999999998 0 1 AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24625.inp" -scrdir="/scratch/" chk=000065755.chk nprocshared=4 mem=3GB #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 000065755 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 32 32 32 16 16 16 16 14 14 14 14 14 14 14 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 16 21 22 26 26 28 18 23 38 23 24 16 18 19 17 24 33 11 25 27 14 15 26 14 27 28 17 29 18 30 20 23 21 22 31 32 34 35 25 36 37 39 40 1.8073 1.825 1.8004 1.7689 1.7026 1.7153 1.2089 1.3475 0.981 1.2145 1.2281 1.4516 1.3507 1.3579 1.4625 1.395 1.0174 1.3294 1.4598 1.3454 1.3274 1.384 1.3038 1.3766 1.3131 1.316 1.5445 1.0964 1.5554 1.0966 1.3543 1.4705 1.5271 1.5099 1.0956 1.0948 1.0962 1.0953 1.5132 1.0953 1.0952 1.0801 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 22 26 23 16 16 18 17 17 24 11 11 25 10 15 14 11 12 1 1 1 8 8 17 9 9 9 16 16 18 4 4 8 8 8 20 19 19 21 1 1 1 20 20 31 2 2 2 20 20 34 5 5 6 7 7 9 10 10 10 24 24 36 2 2 3 10 10 13 3 3 15 1 2 3 5 8 8 8 9 9 9 10 10 10 11 12 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 21 26 28 38 18 19 19 24 33 33 25 27 27 14 26 27 13 28 8 17 29 17 29 29 16 18 30 18 30 30 8 17 17 20 23 23 21 22 22 20 31 32 31 32 32 20 34 35 34 35 35 6 19 19 9 25 25 24 36 37 36 37 37 3 12 12 13 39 39 15 40 40 93.4832 100.3336 86.2642 112.1075 97.1223 123.7668 139.1107 122.9037 119.4657 117.6302 120.7314 111.2719 127.9967 104.2061 110.8797 105.6494 111.0595 111.7716 108.6268 116.3841 115.0389 86.4422 112.9016 113.8993 118.642 113.5622 111.2062 85.3811 112.9696 112.8078 134.1583 136.0856 89.6006 121.4818 116.9686 121.4855 123.3748 124.5913 112.0298 114.5129 108.8232 106.0018 109.2782 110.3611 107.6125 109.3485 110.624 109.5603 110.1473 110.5597 106.5727 126.3256 109.3747 124.2997 124.3441 123.6748 111.9809 112.7645 107.7441 107.3862 110.0837 109.7265 109.0297 122.5578 121.1324 116.3095 107.8131 125.1194 127.0674 114.7749 122.5249 122.7002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 21 16 16 16 26 26 26 22 22 28 28 26 26 38 38 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 33 33 33 17 17 33 33 25 27 11 11 11 27 27 27 11 11 25 25 10 26 15 15 27 14 14 12 12 1 1 1 8 8 8 29 29 29 9 9 16 16 30 30 8 8 23 23 8 8 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 7 9 9 9 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 16 16 16 21 21 21 22 22 22 26 26 26 26 28 28 23 23 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 11 11 25 25 25 25 25 25 27 27 27 27 14 15 26 26 14 27 27 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 8 17 29 20 31 32 20 34 35 3 12 2 12 15 40 6 19 1 17 29 1 17 29 4 17 4 17 20 23 20 23 16 18 30 16 18 30 7 25 7 25 14 14 24 36 37 24 36 37 13 39 13 39 13 28 2 3 11 10 39 3 40 9 18 30 9 18 30 9 18 30 4 8 4 8 4 8 21 22 21 22 5 6 5 6 1 31 32 1 31 32 2 34 35 2 34 35 10 36 37 10 36 37 60.9961 156.3957 -66.6447 -46.6909 75.9114 -168.6009 179.9993 -58.5203 58.6829 -179.8002 -0.0039 179.8218 0.0163 -0.0127 179.9961 -0.0549 179.9227 126.3251 9.6521 -104.8283 -53.5967 -170.2698 75.2498 174.5833 -9.5654 -5.5159 170.3354 14.7649 -168.1067 -165.1167 12.0118 -166.032 -68.095 60.4277 14.1999 112.1369 -119.3404 -0.0123 -179.8807 179.7598 -0.1086 179.9845 -0.0138 -90.0031 31.6839 149.0018 89.9948 -148.3182 -31.0002 -0.0115 179.9183 179.9905 -0.0798 0.0335 0.0055 -179.8243 -0.0158 -0.0411 0.0307 -179.8973 0.0069 179.9981 -3.0007 -117.384 129.7764 106.049 -8.3343 -121.1739 -140.4405 105.1761 -7.6634 65.3515 -110.3569 -175.3469 8.9446 -62.3458 121.9457 4.5788 -176.2126 -172.42 6.7886 92.8897 -87.1322 -89.9819 89.9962 18.9623 -103.3932 138.4606 -160.3349 77.3096 -40.8366 -89.6528 148.5792 31.0565 89.6343 -32.1337 -149.6564 0.7029 -119.6509 120.3547 -179.4276 60.2185 -59.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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= 20910 NPrTT= 105732 LenC2= 15110 LenP2D= 45114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.55D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00193 0.00341 0.00529 0.00720 0.00787 0.00917 0.01050 0.01067 0.01177 0.01435 0.01517 0.01606 0.01719 0.01794 0.01877 0.01916 0.02170 0.02365 0.02470 0.02518 0.02620 0.02958 0.03509 0.03967 0.04137 0.04252 0.04946 0.05230 0.05302 0.05631 0.06040 0.06541 0.06637 0.07105 0.07263 0.07288 0.07586 0.08171 0.08798 0.09921 0.11227 0.11475 0.12443 0.12731 0.13246 0.14653 0.15402 0.15751 0.15965 0.16057 0.18084 0.18766 0.21712 0.21838 0.22467 0.22818 0.22933 0.23678 0.23877 0.23950 0.24172 0.24480 0.24820 0.25011 0.25094 0.25184 0.25264 0.25826 0.26175 0.26802 0.27136 0.27819 0.28735 0.28987 0.30664 0.31233 0.32027 0.33158 0.33766 0.33907 0.33972 0.34102 0.34173 0.34211 0.34265 0.34481 0.34981 0.35666 0.35895 0.36012 0.37367 0.38108 0.38889 0.42640 0.44784 0.46298 0.46939 0.47297 0.48584 0.50291 0.50976 0.51231 0.52405 0.54402 0.55084 0.56780 0.59014 0.59980 0.63045 0.67886 0.91657 0.95861 0.99688 RFO step: Lambda=-1.47274953D-08. 1 2 0.00051963 0.00000018 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.57933 3.58492 3.65989 3.39299 3.46246 3.44521 2.33772 2.62967 1.88007 2.37500 2.38742 2.79689 2.70480 2.66687 2.73260 2.61754 1.93374 2.67964 2.76220 2.59332 2.53817 2.67156 2.52640 2.68191 2.56272 2.50409 2.97255 2.07813 2.97249 2.08443 2.61540 2.81913 2.87209 2.84788 2.09133 2.09025 2.07988 2.07561 2.91262 2.08351 2.09211 2.04898 2.05835 1.61674 1.74158 1.47298 1.91359 1.65213 2.19910 2.34604 2.11903 2.06296 2.10117 2.08541 1.89486 2.30278 1.84080 1.97689 1.84579 1.93439 1.96868 1.92458 2.01056 1.91045 1.54420 1.99783 2.05077 2.08210 2.03867 1.87959 1.49694 1.96859 1.97945 2.33049 2.37601 1.57483 2.10597 2.04047 2.13668 2.16114 2.13526 1.98571 2.04904 1.86835 1.85045 1.91599 1.90475 1.86646 1.97031 1.83356 1.77405 1.94846 1.98395 1.94114 2.13942 1.94569 2.19789 2.15182 2.13383 1.99631 1.95672 1.85974 1.91946 1.96246 1.87916 1.88532 2.09144 2.19817 1.99356 1.90893 2.17181 2.20170 2.01263 2.11548 2.15506 0.95597 2.66968 -1.25679 -0.79293 1.36938 -2.92587 -1.61305 0.51407 2.53838 -2.94763 0.20048 -3.13491 0.00089 -0.00556 3.13145 0.10229 -3.05941 1.90341 -0.12763 -2.21671 -0.85423 -2.88527 1.30884 -2.95450 0.12759 -0.25109 2.83100 0.26070 -2.86958 -2.33085 0.82206 2.23659 -2.28595 -0.03552 -0.91186 0.84877 3.09921 -0.06027 3.02897 3.08834 -0.10560 -3.12613 -0.00048 -2.27772 -0.12381 1.91539 0.88418 3.03809 -1.20589 0.00121 3.10359 3.12416 -0.05665 -0.00040 -0.00791 3.13896 0.00357 0.00113 -0.00141 -3.10294 0.00876 -3.12813 0.23374 -1.83432 2.46533 2.18408 0.11602 -1.86751 -2.05790 2.15722 0.17369 0.85068 -2.22865 2.95938 -0.11994 -1.35100 1.85285 0.00810 -3.08063 3.13774 0.04900 0.36192 -2.80060 -2.76815 0.35252 0.39570 -1.74237 2.50045 -2.79469 1.35043 -0.68994 -1.43998 2.78218 0.56905 1.74960 -0.31143 -2.52456 -0.61712 -2.71216 1.49635 2.57622 0.48118 -1.59349 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00005 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00008 0.00001 0.00005 -0.00005 0.00007 -0.00018 -0.00012 0.00001 0.00002 -0.00001 0.00003 0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00002 0.00011 0.00011 -0.00007 0.00015 0.00008 0.00016 0.00032 0.00006 -0.00006 0.00017 -0.00012 -0.00004 0.00015 -0.00001 0.00010 0.00007 0.00007 -0.00026 -0.00028 -0.00028 0.00000 -0.00007 0.00036 0.00028 0.00028 0.00017 -0.00019 -0.00030 -0.00022 -0.00027 -0.00025 -0.00014 -0.00019 -0.00017 0.00008 -0.00005 0.00000 -0.00013 -0.00031 -0.00022 -0.00010 -0.00007 -0.00004 -0.00021 -0.00018 -0.00016 0.00023 0.00018 0.00034 0.00028 0.00013 0.00009 0.00006 -0.00019 0.00000 -0.00015 -0.00009 0.00004 -0.00003 -0.00009 -0.00002 -0.00007 -0.00014 -0.00007 -0.00012 -0.00010 -0.00003 -0.00008 0.00001 0.00008 0.00000 0.00007 0.00003 0.00010 -0.00004 0.00001 0.00007 0.00012 -0.00006 -0.00024 -0.00017 -0.00035 -0.00013 -0.00017 0.00004 -0.00017 -0.00021 0.00000 0.00002 0.00010 -0.00001 0.00007 0.00014 0.00003 -0.00055 -0.00057 -0.00060 -0.00043 -0.00044 -0.00047 3.57933 3.58484 3.65996 3.39295 3.46248 3.44524 2.33772 2.62965 1.88006 2.37498 2.38743 2.79685 2.70473 2.66687 2.73263 2.61754 1.93374 2.67964 2.76222 2.59330 2.53817 2.67157 2.52640 2.68193 2.56270 2.50408 2.97259 2.07813 2.97249 2.08441 2.61539 2.81912 2.87207 2.84788 2.09138 2.09024 2.07986 2.07559 2.91262 2.08350 2.09211 2.04898 2.05835 1.61672 1.74161 1.47298 1.91364 1.65217 2.19909 2.34616 2.11901 2.06293 2.10123 2.08542 1.89487 2.30275 1.84079 1.97689 1.84579 1.93439 1.96868 1.92453 2.01059 1.91043 1.54419 1.99787 2.05077 2.08211 2.03862 1.87957 1.49692 1.96862 1.97950 2.33052 2.37596 1.57484 2.10594 2.04048 2.13671 2.16111 2.13529 1.98571 2.04912 1.86836 1.85050 1.91594 1.90482 1.86628 1.97019 1.83357 1.77407 1.94845 1.98398 1.94121 2.13945 1.94568 2.19785 2.15182 2.13378 1.99634 1.95670 1.85974 1.91944 1.96249 1.87913 1.88534 2.09144 2.19817 1.99356 1.90893 2.17179 2.20172 2.01264 2.11550 2.15504 0.95599 2.66968 -1.25677 -0.79283 1.36949 -2.92594 -1.61290 0.51415 2.53853 -2.94732 0.20054 -3.13497 0.00106 -0.00567 3.13140 0.10244 -3.05942 1.90350 -0.12756 -2.21664 -0.85449 -2.88555 1.30856 -2.95449 0.12752 -0.25073 2.83128 0.26098 -2.86941 -2.33105 0.82176 2.23638 -2.28622 -0.03577 -0.91200 0.84858 3.09903 -0.06019 3.02893 3.08834 -0.10573 -3.12644 -0.00070 -2.27781 -0.12388 1.91535 0.88397 3.03791 -1.20605 0.00144 3.10377 3.12449 -0.05637 -0.00027 -0.00782 3.13902 0.00338 0.00114 -0.00155 -3.10304 0.00880 -3.12816 0.23365 -1.83434 2.46526 2.18394 0.11595 -1.86764 -2.05800 2.15719 0.17361 0.85068 -2.22857 2.95938 -0.11987 -1.35098 1.85295 0.00805 -3.08063 3.13780 0.04912 0.36185 -2.80084 -2.76832 0.35218 0.39557 -1.74253 2.50049 -2.79486 1.35022 -0.68994 -1.43995 2.78228 0.56904 1.74967 -0.31129 -2.52452 -0.61767 -2.71272 1.49575 2.57579 0.48074 -1.59397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002525 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.946125e-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 R43 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 16 21 22 26 26 28 18 23 38 23 24 16 18 19 17 24 33 11 25 27 14 15 26 14 27 28 17 29 18 30 20 23 21 22 31 32 34 35 25 36 37 39 40 1.8941 1.8971 1.9367 1.7955 1.8323 1.8231 1.2371 1.3916 0.9949 1.2568 1.2634 1.4801 1.4313 1.4112 1.446 1.3851 1.0233 1.418 1.4617 1.3723 1.3431 1.4137 1.3369 1.4192 1.3561 1.3251 1.573 1.0997 1.573 1.103 1.384 1.4918 1.5198 1.507 1.1067 1.1061 1.1006 1.0984 1.5413 1.1025 1.1071 1.0843 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 22 26 23 16 16 18 17 17 24 11 11 25 10 15 14 11 12 1 1 1 8 8 17 9 9 9 16 16 18 4 4 8 8 8 20 19 19 21 1 1 1 20 20 31 2 2 2 20 20 34 5 5 6 7 7 9 10 10 10 24 24 36 2 2 3 10 10 13 3 3 15 1 2 3 5 8 8 8 9 9 9 10 10 10 11 12 13 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 21 26 28 38 18 19 19 24 33 33 25 27 27 14 26 27 13 28 8 17 29 17 29 29 16 18 30 18 30 30 8 17 17 20 23 23 21 22 22 20 31 32 31 32 32 20 34 35 34 35 35 6 19 19 9 25 25 24 36 37 36 37 37 3 12 12 13 39 39 15 40 40 92.6323 99.7852 84.3957 109.6407 94.6598 125.9991 134.4182 121.4115 118.1991 120.3882 119.4851 108.5675 131.9393 105.47 113.2674 105.7563 110.8323 112.7969 110.2701 115.1964 109.4608 88.4763 114.4673 117.5003 119.2955 116.8073 107.6923 85.7682 112.792 113.414 133.5272 136.1355 90.231 120.6634 116.9104 122.4229 123.824 122.3416 113.773 117.4012 107.0485 106.023 109.7779 109.1342 106.9403 112.8904 105.0553 101.6458 111.6387 113.6719 111.2194 122.5795 111.4796 125.9297 123.29 122.2592 114.3801 112.1116 106.555 109.9769 112.4408 107.6677 108.0208 119.8308 125.9457 114.2225 109.3738 124.4354 126.1484 115.3155 121.2079 123.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 21 21 21 16 16 16 26 26 26 22 22 28 28 26 26 38 38 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 33 33 33 17 17 33 33 25 27 11 11 11 27 27 27 11 11 25 25 10 26 15 15 27 14 14 12 12 1 1 1 8 8 8 29 29 29 9 9 16 16 30 30 8 8 23 23 8 8 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 7 9 9 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 16 16 16 21 21 21 22 22 22 26 26 26 26 28 28 23 23 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 11 11 25 25 25 25 25 25 27 27 27 27 14 15 26 26 14 27 27 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 8 17 29 20 31 32 20 34 35 3 12 2 12 15 40 6 19 1 17 29 1 17 29 4 17 4 17 20 23 20 23 16 18 30 16 18 30 7 25 7 25 14 14 24 36 37 24 36 37 13 39 13 39 13 28 2 3 11 10 39 3 40 9 18 30 9 18 30 9 18 30 4 8 4 8 4 8 21 22 21 22 5 6 5 6 1 31 32 1 31 32 2 34 35 2 34 35 10 36 37 10 36 54.7729 152.9615 -72.0088 -45.4317 78.4596 -167.6398 -92.4211 29.4542 145.4382 -168.887 11.4867 -179.617 0.0513 -0.3185 179.4187 5.8608 -175.2912 109.0571 -7.3129 -127.0081 -48.9437 -165.3137 74.9911 -169.2802 7.3104 -14.3865 162.2041 14.9369 -164.4148 -133.548 47.1003 128.1475 -130.9753 -2.0351 -52.246 48.6312 177.5715 -3.4531 173.5475 176.9489 -6.0506 -179.1142 -0.0272 -130.5036 -7.0937 109.7438 50.6599 174.0698 -69.0927 0.0694 177.8224 179.0009 -3.246 -0.0231 -0.4533 179.849 0.2045 0.0649 -0.0806 -177.7856 0.502 -179.2285 13.3925 -105.0989 141.2532 125.1386 6.6473 -107.0006 -117.9089 123.5997 9.9519 48.7402 -127.6923 169.5602 -6.8723 -77.4069 106.1606 0.4639 -176.5074 179.779 2.8078 20.7362 -160.4625 -158.6031 20.1982 22.6721 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.3852999999998 AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171323 0.000000 6.680248 3.139091 0.000000 4.503430 6.073784 8.471621 0.000000 5.365760 5.086358 8.115768 3.018567 0.000000 5.561323 3.093070 6.183051 4.407208 2.323669 0.000000 5.020180 9.470103 11.334418 4.728220 6.873838 8.471475 0.000000 2.778596 4.862471 7.402808 2.453136 2.680026 3.641255 4.953057 0.000000 3.138740 7.325990 9.057974 3.264530 5.570392 6.708233 2.331468 3.309103 0.000000 6.034028 10.694365 11.875400 6.593258 9.144804 10.358073 2.874917 6.939973 3.661113 0.000000 6.443747 11.153327 11.988531 7.656930 10.170918 11.176354 4.163078 7.811848 4.601083 1.418002 0.000000 4.588572 2.798087 2.674791 7.414851 7.003256 5.500672 9.553137 5.741351 7.443308 10.289043 10.427224 0.000000 7.845032 12.741037 13.903400 8.581457 10.989355 12.347630 4.213724 8.809144 5.660738 2.226453 2.274640 12.164476 0.000000 7.518309 12.375631 13.237505 8.746661 11.201196 12.322443 4.772343 8.859950 5.673249 2.197907 1.343142 11.578639 1.419205 0.000000 5.433107 4.034106 2.673148 8.576719 8.382911 6.878304 10.389506 6.974477 8.289534 10.800333 10.758325 1.413729 12.611049 11.887697 0.000000 1.894099 5.690584 7.870116 3.370098 4.075743 4.995136 4.103800 1.480052 2.606020 5.975614 6.757578 5.877625 7.716413 7.732605 6.951818 0.000000 2.932366 6.709172 8.850468 2.609686 4.342442 5.685647 2.838647 2.130980 1.446031 4.916243 5.916255 7.115649 6.730005 6.889821 8.142812 1.573003 0.000000 3.452726 5.795551 8.196273 1.237067 3.024873 4.381493 4.154152 1.431318 2.572330 6.153288 7.162879 6.786043 8.088619 8.223889 7.945337 2.140894 1.572975 0.000000 3.254445 3.607071 6.387658 3.281539 2.383750 2.450597 6.352076 1.411247 4.580565 8.210142 8.986907 4.847877 10.120579 10.080408 6.189455 2.576345 3.520230 2.620643 0.000000 2.926190 2.879697 5.418025 4.484800 3.658559 2.999640 7.041037 2.428852 5.157699 8.622835 9.214843 3.575211 10.506331 10.316315 4.923459 3.003107 4.285506 3.723797 1.384010 0.000000 1.897057 3.775583 5.570079 5.126644 4.919702 4.511794 6.642635 2.950168 4.794689 7.916377 8.335297 3.257699 9.699025 9.394207 4.371148 2.741620 4.177237 4.156488 2.562653 1.519845 0.000000 4.255585 1.936732 4.619553 5.673242 4.306669 2.843077 8.546832 3.827282 6.636756 10.081460 10.616015 3.038129 11.976630 11.734807 4.443667 4.497999 5.777218 5.080184 2.533423 1.507031 2.535290 0.000000 4.721019 3.706074 6.753681 3.424993 1.391559 1.256796 7.272228 2.474443 5.619628 9.279323 10.154934 5.669673 11.214543 11.257056 7.057525 3.874554 4.505801 3.240414 1.491818 2.520919 3.942084 2.990756 0.000000 4.289482 8.708959 10.365387 4.265655 6.672270 8.006512 1.263370 4.550465 1.385145 2.491619 3.654945 8.716085 4.378053 4.576037 9.488100 3.729945 2.469300 3.718082 5.885235 6.481510 6.030339 7.974430 6.878681 0.000000 5.091702 9.440138 10.722136 5.239507 7.900461 9.046766 2.459745 5.764136 2.461045 1.461695 2.487493 9.266636 3.665445 3.580075 9.869221 4.982396 3.825911 4.883703 7.003281 7.489868 6.934622 8.935684 8.005389 1.541292 0.000000 5.168809 1.795491 1.832253 7.156902 6.607837 4.817910 9.919922 5.777186 7.718248 10.754382 10.988751 1.336911 12.745342 12.201899 2.297645 6.226552 7.338305 6.728748 4.720354 3.641940 3.839456 2.855995 5.229452 9.054826 9.607858 0.000000 6.985538 11.739699 13.090275 7.286729 9.736486 11.163998 2.970108 7.660162 4.504477 1.372323 2.265672 11.397595 1.356131 2.213251 11.960151 6.670382 5.549106 6.847998 9.002011 9.498575 8.825826 10.987874 10.022022 3.160520 2.588650 11.884909 0.000000 6.424232 4.226023 1.823124 9.129442 8.969150 7.265427 11.275305 7.777142 9.082732 11.580284 11.517088 2.281721 13.465954 12.694963 1.325107 7.909234 8.994230 8.648110 6.921437 5.751752 5.421414 5.135506 7.612697 10.303815 10.587108 2.455300 12.797239 0.000000 2.486937 6.202727 8.445929 4.219823 4.411269 5.419400 4.375602 2.179018 3.386493 6.424967 7.198468 6.250848 7.938263 8.041364 7.323335 1.099699 2.298083 2.994317 3.059220 3.349167 2.993951 4.734552 4.295981 4.270932 5.616339 6.718307 6.960733 8.382799 0.000000 3.816731 7.613746 9.877405 3.132023 4.642996 6.301679 2.343498 2.819258 2.068129 4.915155 6.048079 8.060231 6.478770 6.856584 9.107833 2.243950 1.103033 2.251632 4.218690 5.064615 4.983645 6.535022 5.065312 2.506912 4.027408 8.312761 5.276874 10.007545 2.514378 0.000000 2.460614 4.494770 6.267810 5.833569 5.339060 5.069577 6.887712 3.468412 5.317823 8.285274 8.693636 3.759081 9.897539 9.648129 4.786624 3.037713 4.591869 4.763905 3.148980 2.161706 1.106687 2.935614 4.470227 6.436124 7.437547 4.509802 9.084577 5.957130 2.876186 5.216531 0.000000 2.445548 3.462361 4.683704 5.872071 5.746191 4.964546 7.433402 3.901065 5.467923 8.395226 8.661194 2.262575 10.203664 9.756270 3.281452 3.725770 5.057695 5.004252 3.373012 2.153021 1.106113 2.640189 4.623468 6.701884 7.424290 3.046037 9.401298 4.358399 4.047605 5.939575 1.778088 0.000000 2.873739 6.852494 8.328112 3.411110 5.781772 6.594072 3.239830 3.478124 1.023289 3.899513 4.610809 6.867812 6.034432 5.819186 7.631400 2.909689 2.129921 2.841643 4.551495 4.975909 4.558821 6.386836 5.624562 2.097559 2.594604 7.112558 4.964939 8.344267 3.841298 2.990085 5.238622 5.056752 0.000000 4.454394 2.463674 4.475914 6.598637 5.307739 3.911309 9.041871 4.575681 7.172227 10.455486 10.881537 2.527300 12.271421 11.963535 3.837699 4.966094 6.376839 5.891871 3.419587 2.169286 2.578884 1.100627 4.041322 8.471625 9.399736 2.715684 11.368195 4.671046 5.064021 7.120145 2.703861 2.418967 6.904942 0.000000 5.097747 2.411668 5.307900 5.867695 3.941037 2.345806 9.011775 4.133425 7.223497 10.768296 11.399796 4.014237 12.644433 12.497826 5.395580 4.995179 6.212054 5.370741 2.761346 2.192423 3.433065 1.098363 2.715278 8.542893 9.602377 3.673173 11.603657 6.002918 5.132024 6.858108 3.668157 3.695819 7.074434 1.814627 0.000000 4.669703 8.934646 9.948951 5.399782 8.016748 8.890325 3.333267 5.748578 2.602241 2.066533 2.484169 8.572792 4.241427 3.782387 9.068955 4.960384 4.044719 5.008827 6.855480 7.177976 6.521943 8.561989 7.933425 2.211011 1.102547 8.939627 3.399634 9.740597 5.682381 4.499822 7.098721 6.865408 2.315069 8.968343 9.319909 0.000000 5.809315 9.750287 11.075093 5.128175 7.984592 9.191742 2.932110 6.114952 2.960202 2.113750 3.148761 9.823720 4.122237 4.154744 10.464474 5.565569 4.244926 5.035409 7.341908 7.960848 7.577754 9.382815 8.183884 2.153369 1.107099 10.032389 2.994703 11.089278 6.282678 4.425207 8.165982 8.071373 3.046393 9.943552 9.997084 1.787880 0.000000 6.313389 5.428795 8.476485 3.593464 0.994889 2.407959 7.677724 3.651231 6.423120 9.954638 11.011385 7.610545 11.808410 12.048719 8.996675 5.063078 5.241255 3.853181 3.249743 4.442258 5.793579 4.861409 1.963905 7.492996 8.683391 7.075502 10.529231 9.485322 5.398101 5.501438 6.226127 6.554258 6.613115 5.892290 4.343660 8.817853 8.678962 0.000000 7.191638 11.830323 13.414242 6.992785 9.364899 10.971203 2.567416 7.486820 4.511769 2.177555 3.308751 11.699094 2.179328 3.269833 12.370993 6.586451 5.356949 6.605633 8.874059 9.500069 8.958333 11.005115 9.792825 3.129028 2.969175 12.129656 1.084272 13.225599 6.820682 4.900529 9.188558 9.636278 5.143620 11.447988 11.530744 3.964203 3.194894 10.117632 0.000000 7.274556 5.281055 2.562826 10.083953 10.038139 8.333639 12.068443 8.785566 9.889179 12.172616 11.999422 3.318306 14.013221 13.158307 2.129462 8.849835 9.899675 9.612732 7.978533 6.811095 6.392419 6.220091 8.687037 11.061171 11.235556 3.531038 13.416812 1.089232 9.326839 10.922331 6.895860 5.305469 9.108654 5.719242 7.081327 10.332527 11.744324 10.552535 13.909205 0.000000 0.2266454 0.0612924 0.0513416 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= 288 288 288 288 288 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 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= 20910 NPrTT= 105732 LenC2= 15204 LenP2D= 45027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.40D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 293 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2433.19026845086 -2432.52162853483 0.668639916024 -2433.53825272761 -1.016624192773 -2433.62679750738 -0.088544779775 -2433.69376235485 -0.066964847463 -2433.70520817489 -0.011445820041 -2433.70708886150 -0.001880686610 -2433.70721906739 -0.000130205895 -2433.70725137603 -0.000032308635 -2433.70730331908 -0.000051943049 -2433.70730225766 0.000001061417 -2433.70730445789 -0.000002200231 -2433.70730762170 -0.000003163806 -2433.70730802807 -0.000000406373 -2433.70730803855 -0.000000010484 -2433.70730803955 -0.000000001000 -2433.70730803972 -0.000000000166 -2433.70730803980 -0.000000000075 -2433.70730804 18 2.428034965904e+03 -1.171217379789e+04 3.861037199336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 402653184 MDV= 402432419 LenX= 402432419 LenY= 402324394 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. -4.19510642e+00 8.15144112e-02 2.34274211e+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 16 16 16 8 8 8 8 7 7 7 7 7 7 7 7 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 0.015166484 0.013705142 0.033423552 0.012332458 0.040991132 -0.000544479 0.013564548 0.074372581 -0.004292159 0.008779445 0.004717598 -0.049927456 -0.012959771 -0.029992921 -0.006468995 0.002046987 0.041230926 -0.030014425 0.013819758 -0.019707448 -0.030863448 -0.038394316 -0.013960374 0.009868342 0.000929852 0.000692066 0.002177687 -0.070218814 -0.002784311 0.020890030 0.027699826 -0.022088740 0.017348758 -0.012695411 -0.034817380 0.001452497 0.028579527 0.016916271 -0.025027040 0.050858357 -0.008789616 -0.001264848 -0.021758686 -0.019605727 -0.001011952 0.015125138 0.003623774 0.000339467 0.031057665 -0.015192493 -0.001580285 0.033163697 0.002187426 0.014335609 -0.021083437 0.006841309 0.003699172 -0.011374999 0.005897912 0.025308104 -0.014375661 -0.003939688 -0.011121353 0.009686419 -0.038323592 -0.007461718 0.005134656 -0.008753007 0.017325116 -0.020409004 -0.001287847 0.019617026 0.009374362 0.013450549 0.003200579 0.048347539 -0.017156291 0.007885539 -0.032561139 0.014539946 -0.010939674 -0.040683147 -0.007659166 -0.003923425 -0.002464636 -0.001279389 0.005145745 0.005243360 -0.002676395 0.000632304 -0.002437899 -0.005108182 0.004637222 -0.003377591 0.004746750 0.001517934 -0.005619412 0.001441340 0.004206096 -0.003694618 0.000704487 0.003209320 -0.003979162 -0.000756180 -0.003767992 0.001426151 0.000010659 0.005335203 -0.004722643 0.004569565 0.002930325 -0.002847067 0.000104779 -0.013667505 -0.002384859 0.001306091 -0.001931053 -0.004293956 0.001828442 -0.000677819 0.074372581 0.019615430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2433.78989098817 -2433.78991413110 -0.000023142932 -2433.78991050470 0.000003626404 -2433.78991486418 -0.000004359481 -2433.78991493215 -0.000000067972 -2433.78991497330 -0.000000041148 -2433.78991497514 -0.000000001844 -2433.78991497516 -0.000000000016 -2433.78991497514 0.000000000024 -2433.78991498 9 2.425432976671e+03 -1.163950895525e+04 3.826758013236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 402653184 MDV= 402432419 LenX= 402432419 LenY= 402324394 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 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0.561171 0.563554 0.580854 0.583330 0.590859 0.595752 0.599339 0.606335 0.611013 0.621575 0.632441 0.639327 0.645432 0.661576 0.668395 0.688352 0.694792 0.697565 0.717281 0.721156 0.729456 0.735282 0.749224 0.750115 0.767924 0.770069 0.782207 0.787450 0.799447 0.807398 0.816701 0.824279 0.833033 0.836289 0.843295 0.854620 0.882822 0.901513 0.916988 0.921178 0.924403 0.944821 0.951638 0.961689 0.976547 0.997070 1.005027 1.019570 1.032271 1.049349 1.070061 1.087013 1.089711 1.119662 1.133071 1.150100 1.162867 1.184821 1.202883 1.225385 1.242076 1.252528 1.265338 1.298820 1.337441 1.360380 1.385963 1.417306 1.434115 1.524223 1.590542 1.636901 1.648809 1.725468 5.044351 5.054900 5.097745 5.114789 5.119517 5.129263 5.131812 5.209174 5.241502 7.294145 7.375568 7.449454 22.295157 22.350663 22.364161 22.402932 22.404943 22.417556 22.478045 22.500975 22.541207 22.570599 22.582514 22.603248 22.689866 31.283456 31.379341 31.380328 31.438047 31.450454 31.469061 31.475690 31.484175 41.435550 41.499094 41.506976 41.527728 191.532753 191.615864 191.710278 121.095974 121.096081 121.096204 29.115695 29.116763 29.116656 29.117458 22.044562 22.043850 22.047574 22.045021 22.047926 22.047112 22.047545 22.046991 15.956340 15.957803 15.956244 15.954668 15.957977 15.955086 15.956476 15.956057 15.954084 15.954541 15.956389 15.956172 15.955562 18.392714 18.394031 18.392933 17.455971 17.460095 17.470841 17.453737 17.462383 17.474158 17.454008 17.459008 17.473837 1.903925 2.495033 2.435236 2.499438 1.928183 2.841432 2.052754 2.134730 2.120144 2.209589 1.735197 1.895503 1.987085 2.026203 1.914580 1.827947 2.051825 1.824917 1.696697 1.828079 1.843525 1.886423 1.826936 1.657016 1.831020 1.815760 1.820396 1.659964 1.563691 1.307475 1.386258 1.547856 1.529159 1.476635 1.405368 1.635291 1.705793 1.667068 1.821176 1.495013 1.568272 1.583930 1.459489 1.611704 1.569798 1.766351 1.868680 2.036554 1.741228 1.591580 1.675199 2.230723 1.844936 1.790891 1.890513 1.905982 1.519350 1.999486 2.177310 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2.387412 3.471715 2.374396 2.321985 2.007117 2.251808 2.278448 2.280830 2.068098 2.183143 2.316445 2.483896 2.378522 2.325616 2.201119 2.229160 2.266056 2.281836 2.379234 2.358842 2.450909 2.389220 2.385861 2.512620 2.493910 2.400759 2.547971 2.577911 2.595041 2.523356 2.535063 2.599236 2.668549 2.720233 2.653453 2.564853 2.637594 2.675594 2.679625 2.749597 2.821271 2.745121 2.772208 2.940700 2.941608 2.814400 3.002213 2.825149 2.993912 2.941623 3.310796 3.009384 3.030681 3.034729 2.890096 2.806636 2.787541 2.821096 2.983580 2.981924 3.125181 3.066392 3.429640 3.113436 3.244031 3.787868 3.379135 2.923384 3.061817 3.788298 3.667450 3.870335 3.876750 3.754447 4.868907 5.088368 5.121728 5.268341 13.837132 13.892328 13.838850 13.869739 13.839924 13.879743 13.888191 13.873942 13.863154 29.717893 29.725570 29.798650 57.411949 57.410150 57.399830 57.400798 57.404253 57.406918 57.403921 57.397049 57.388003 57.390864 57.388817 57.391261 57.395437 80.113651 80.079953 80.090948 80.071006 80.072256 80.051008 80.033995 80.071508 105.853672 105.845205 105.845728 105.840015 495.139092 495.189516 495.321646 2.425432976671D+03 PT18160.400S 2017-05-29T13:32:48.000+02:00 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 S S S O O O O N N N N N N N N 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 0.253939 0.382298 0.424068 -0.125519 -0.375095 -0.160696 -0.178218 -0.138441 -0.426012 -0.066311 -0.025711 -0.002560 -0.072823 -0.100593 -0.013456 -0.563517 -0.167095 0.125677 0.331960 0.231913 -0.813538 -0.861978 0.059660 0.274928 -0.533224 -0.521833 -0.181195 -0.484040 0.345894 0.305938 0.294472 0.299162 0.331747 0.313189 0.324333 0.282911 0.253981 0.395453 0.286611 0.293722 0.00000 -18.79202 -18.78182 -14.11265 -14.08526 -14.07949 -14.07891 -14.06932 -14.06401 -14.06266 -14.03588 -10.07265 -10.05114 -10.04467 -10.01755 -10.00994 -10.00192 -9.99731 -9.99716 -9.99216 -9.98608 -9.98006 -9.97192 -9.96307 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74107 1.22731 0.97823 1.00797 1.07888 0.86490 1.78994 1.79986 1.80469 0.21248 0.21120 0.21012 0.58690 0.71176 0.77733 0.39666 0.64367 0.74340 0.74113 1.22720 0.97957 1.00603 1.10307 0.85601 1.80612 1.79319 1.79357 0.20964 0.21159 0.21141 0.79767 0.63344 0.64090 0.79104 0.41723 0.42464 0.74112 1.22723 0.97902 1.00668 1.10528 0.85402 1.80183 1.79718 1.79486 0.20998 0.21057 0.21047 0.74597 0.68825 0.66384 0.69516 0.52948 0.43825 1.13255 0.85911 0.98395 0.84180 1.27427 1.03401 1.06252 0.40462 0.33446 0.21724 1.13236 0.85936 0.95460 0.89451 1.19539 1.21118 1.03965 0.40983 0.45323 0.25209 1.13254 0.85913 0.97501 0.87018 1.05315 1.08142 1.23864 0.23722 0.38736 0.40317 1.13253 0.85918 0.97440 0.86352 1.21238 1.11611 1.04766 0.38097 0.28440 0.38835 1.15931 0.83083 0.83133 0.72698 0.96688 1.13344 0.95791 0.07958 0.37385 0.09996 1.15914 0.83115 0.82589 0.71075 0.97472 0.98819 1.15738 0.09255 0.17461 0.45759 1.15936 0.83089 0.85484 0.65561 1.02124 1.03162 0.98926 0.17518 0.24288 0.16915 1.16044 0.82961 0.94853 0.84545 0.98595 0.94285 0.79760 0.18626 0.23794 0.10442 1.15998 0.83010 0.89915 0.79644 0.98234 1.00840 0.86093 0.30077 0.25440 -0.02310 1.16019 0.82985 0.92567 0.82054 1.05286 0.86171 0.88399 0.29286 0.16967 0.11962 1.16041 0.82964 0.94938 0.84708 0.83514 0.87639 1.01911 0.10362 0.20535 0.26488 1.16010 0.83002 0.92047 0.77276 0.89150 0.86241 1.06325 0.19137 0.07782 0.23361 1.17445 0.81405 0.72043 0.77852 0.82996 0.92047 0.80474 0.05754 0.30558 0.08695 1.17432 0.81402 0.73238 0.62380 0.91449 0.85827 0.83536 0.07810 0.07808 0.06614 1.17463 0.81396 0.79323 0.27918 0.83655 0.74861 0.86938 0.13072 0.15351 0.08153 1.17430 0.81404 0.75527 0.37761 0.82167 0.85841 0.91727 -0.07057 0.19212 -0.01602 1.17444 0.81397 0.75496 0.36397 0.89107 0.75492 0.89909 -0.16026 0.16742 -0.11823 1.17427 0.81409 0.70568 0.90742 0.82435 0.94348 0.89565 0.15995 0.25364 0.16394 1.17433 0.81410 0.71483 0.91109 0.86695 0.81112 0.96428 0.11962 0.20519 0.28233 1.17460 0.81384 0.80416 0.23743 0.82636 0.75175 0.87329 0.08690 0.15409 0.15056 1.17454 0.81420 0.79554 0.22248 0.84838 0.88868 0.74596 0.03875 0.02931 0.14114 1.17422 0.81423 0.73038 0.70218 0.84851 0.92376 0.90369 0.13174 0.12269 0.15116 1.17463 0.81402 0.78615 0.63191 0.80867 0.83003 0.88946 0.25112 0.20748 0.03340 1.17442 0.81435 0.79428 0.39338 0.79773 0.87657 0.90717 0.10826 0.12704 0.11103 1.17459 0.81410 0.79393 0.55972 0.83084 0.89512 0.83076 0.19761 0.15121 0.16762 0.51155 0.15727 0.50216 0.18185 0.50322 0.20352 0.49330 0.14702 0.48797 0.18159 0.50477 0.18512 0.50350 0.17745 0.50563 0.23015 0.50425 0.21642 0.46940 0.13542 0.50039 0.18451 0.50149 0.21534 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 S S S O O O O N N N N N N N N 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 0.213658 0.356532 0.300792 -0.144542 -0.402202 -0.237818 -0.259479 -0.160069 -0.371978 -0.130044 -0.039047 -0.069403 -0.116963 -0.091000 -0.003315 -0.492673 -0.174962 0.118699 0.175896 0.458626 -0.842479 -0.863839 0.127031 0.301024 -0.502552 -0.426874 -0.104239 -0.415489 0.331175 0.315993 0.293258 0.359678 0.330441 0.310116 0.319052 0.264212 0.279329 0.395182 0.315105 0.283168 0.00000 -3.07180390e+00 -6.61432940e-01 -1.53942049e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8077 -1.6812 -3.9128 8.8937 -222.9667 -169.1925 -210.5043 -11.2230 -38.1637 -4.2333 -22.0789 31.6954 -9.6165 -11.2230 -38.1637 -4.2333 -204.2049 -64.3997 -239.0599 -2.3158 -12.8470 -256.9709 -18.9481 -84.0880 -61.3892 -102.8531 -22872.3058 -2516.1933 -3518.5073 -1164.8740 -3141.8453 -229.8017 -896.0093 -1068.8972 -905.7297 -3564.5030 -4938.5884 -923.8893 -556.0209 -560.7518 -255.8568 0 -2433.789915 6.76E-9 1.266E-5 -16.4151011,23.564725,-7.1496239,-8.3439998,-28.3737903,-3.1473774 C01 [X(C13H12N8O4S3)] -3.0718039 -0.6614329 -1.5394205 @ -0.000015279 -0.000010498 0.000000693 -0.000000533 0.000014573 0.000000424 -0.000009746 -0.000004914 0.000001237 0.000005476 0.000008778 -0.000003770 -0.000006805 -0.000002090 0.000002664 0.000007592 -0.000007632 0.000011041 0.000010376 -0.000007378 -0.000003368 0.000034542 0.000045930 -0.000002319 0.000014463 0.000017650 0.000009353 0.000003084 -0.000017006 -0.000007762 0.000012185 0.000033813 0.000012427 0.000003610 -0.000014320 0.000005195 -0.000002964 -0.000006958 -0.000006111 -0.000019909 0.000004696 0.000004175 -0.000007887 0.000005742 0.000004728 -0.000009848 -0.000007677 0.000000120 0.000007733 -0.000004129 -0.000014127 -0.000029510 -0.000038776 0.000022487 -0.000014495 -0.000022774 -0.000005327 0.000000448 0.000010150 0.000002949 0.000029707 0.000022385 -0.000035111 -0.000006198 -0.000041971 0.000005161 0.000012196 0.000009437 -0.000011922 -0.000015682 0.000009357 0.000009729 -0.000004249 -0.000003606 -0.000002231 0.000007196 0.000002162 -0.000023845 0.000000562 0.000014467 0.000003495 0.000001016 -0.000003839 -0.000012341 0.000002670 0.000002564 0.000002951 -0.000001501 0.000001151 0.000002458 -0.000007259 -0.000004649 0.000012743 -0.000006515 -0.000009138 0.000012283 -0.000008089 -0.000000888 -0.000004273 0.000004307 0.000001302 -0.000003057 0.000004821 -0.000000948 0.000002335 -0.000002527 -0.000000479 0.000000591 0.000001641 0.000003747 0.000002861 0.000006094 -0.000001456 0.000002968 0.000000397 0.000008158 -0.000001069 -0.000001123 -0.000004936 0.000001561 428.3852999999998 AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000065755 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H12N8O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.3852999999998 0 1 AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26003.inp" -scrdir="/scratch/" chk=000065755-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 000065755 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 32 32 32 16 16 16 16 14 14 14 14 14 14 14 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000048 0.103945 0.027342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.389477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2953.5280701129 328 756 328 113 113 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 0 428.3852999999998 AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171323 0.000000 6.680248 3.139091 0.000000 4.503429 6.073784 8.471621 0.000000 5.365760 5.086358 8.115768 3.018567 0.000000 5.561323 3.093070 6.183051 4.407208 2.323669 0.000000 5.020180 9.470103 11.334418 4.728220 6.873838 8.471476 0.000000 2.778596 4.862470 7.402808 2.453136 2.680026 3.641255 4.953057 0.000000 3.138740 7.325990 9.057975 3.264531 5.570393 6.708234 2.331468 3.309104 0.000000 6.034029 10.694365 11.875400 6.593258 9.144804 10.358073 2.874917 6.939973 3.661113 0.000000 6.443747 11.153327 11.988531 7.656930 10.170918 11.176354 4.163078 7.811848 4.601083 1.418002 0.000000 4.588572 2.798086 2.674791 7.414850 7.003256 5.500671 9.553136 5.741351 7.443308 10.289043 10.427224 0.000000 7.845032 12.741037 13.903400 8.581457 10.989355 12.347630 4.213724 8.809144 5.660738 2.226453 2.274640 12.164476 0.000000 7.518310 12.375632 13.237505 8.746662 11.201197 12.322443 4.772343 8.859951 5.673249 2.197907 1.343143 11.578639 1.419205 0.000000 5.433107 4.034105 2.673148 8.576719 8.382911 6.878303 10.389507 6.974477 8.289535 10.800333 10.758325 1.413730 12.611049 11.887697 0.000000 1.894099 5.690585 7.870116 3.370098 4.075744 4.995137 4.103800 1.480053 2.606021 5.975614 6.757578 5.877625 7.716413 7.732605 6.951819 0.000000 2.932366 6.709172 8.850468 2.609686 4.342442 5.685647 2.838648 2.130981 1.446032 4.916243 5.916255 7.115649 6.730005 6.889821 8.142812 1.573003 0.000000 3.452726 5.795551 8.196273 1.237067 3.024873 4.381493 4.154152 1.431318 2.572330 6.153289 7.162879 6.786042 8.088619 8.223889 7.945337 2.140894 1.572974 0.000000 3.254445 3.607071 6.387658 3.281539 2.383750 2.450597 6.352076 1.411247 4.580565 8.210142 8.986907 4.847876 10.120579 10.080408 6.189455 2.576346 3.520229 2.620643 0.000000 2.926190 2.879697 5.418025 4.484799 3.658559 2.999639 7.041037 2.428851 5.157699 8.622835 9.214843 3.575211 10.506331 10.316316 4.923459 3.003107 4.285506 3.723796 1.384010 0.000000 1.897057 3.775582 5.570079 5.126643 4.919702 4.511793 6.642636 2.950168 4.794690 7.916377 8.335297 3.257698 9.699025 9.394208 4.371148 2.741620 4.177237 4.156488 2.562653 1.519845 0.000000 4.255585 1.936731 4.619552 5.673242 4.306670 2.843076 8.546833 3.827282 6.636756 10.081460 10.616015 3.038128 11.976631 11.734808 4.443667 4.498000 5.777218 5.080184 2.533423 1.507031 2.535291 0.000000 4.721018 3.706073 6.753680 3.424993 1.391560 1.256796 7.272228 2.474442 5.619628 9.279323 10.154934 5.669672 11.214543 11.257057 7.057525 3.874554 4.505801 3.240414 1.491818 2.520918 3.942083 2.990755 0.000000 4.289482 8.708959 10.365387 4.265655 6.672271 8.006512 1.263370 4.550466 1.385145 2.491619 3.654945 8.716084 4.378052 4.576037 9.488100 3.729945 2.469300 3.718082 5.885236 6.481510 6.030340 7.974430 6.878682 0.000000 5.091703 9.440138 10.722136 5.239508 7.900462 9.046767 2.459745 5.764137 2.461045 1.461694 2.487492 9.266636 3.665445 3.580075 9.869221 4.982396 3.825912 4.883704 7.003281 7.489868 6.934623 8.935685 8.005389 1.541292 0.000000 5.168809 1.795490 1.832253 7.156902 6.607837 4.817910 9.919922 5.777186 7.718249 10.754382 10.988751 1.336912 12.745342 12.201900 2.297645 6.226553 7.338305 6.728748 4.720354 3.641940 3.839456 2.855995 5.229451 9.054826 9.607859 0.000000 6.985538 11.739699 13.090275 7.286729 9.736486 11.163998 2.970107 7.660162 4.504477 1.372323 2.265672 11.397595 1.356131 2.213251 11.960151 6.670381 5.549106 6.847998 9.002011 9.498575 8.825826 10.987874 10.022022 3.160519 2.588649 11.884909 0.000000 6.424232 4.226022 1.823124 9.129442 8.969150 7.265427 11.275305 7.777141 9.082732 11.580284 11.517087 2.281722 13.465954 12.694964 1.325107 7.909234 8.994230 8.648110 6.921437 5.751753 5.421413 5.135505 7.612696 10.303815 10.587108 2.455300 12.797238 0.000000 2.486937 6.202727 8.445929 4.219822 4.411269 5.419399 4.375602 2.179018 3.386493 6.424967 7.198468 6.250848 7.938262 8.041364 7.323336 1.099698 2.298083 2.994316 3.059220 3.349166 2.993951 4.734553 4.295981 4.270932 5.616339 6.718307 6.960733 8.382799 0.000000 3.816731 7.613745 9.877405 3.132023 4.642996 6.301679 2.343499 2.819258 2.068130 4.915156 6.048080 8.060230 6.478770 6.856584 9.107833 2.243949 1.103034 2.251632 4.218690 5.064614 4.983645 6.535022 5.065312 2.506913 4.027409 8.312761 5.276874 10.007545 2.514377 0.000000 2.460614 4.494770 6.267810 5.833568 5.339060 5.069576 6.887712 3.468412 5.317823 8.285274 8.693636 3.759080 9.897539 9.648130 4.786624 3.037713 4.591869 4.763904 3.148980 2.161706 1.106687 2.935615 4.470226 6.436124 7.437547 4.509802 9.084577 5.957130 2.876186 5.216531 0.000000 2.445548 3.462361 4.683704 5.872071 5.746191 4.964546 7.433402 3.901065 5.467923 8.395226 8.661193 2.262575 10.203663 9.756270 3.281453 3.725770 5.057695 5.004251 3.373012 2.153021 1.106112 2.640190 4.623468 6.701884 7.424290 3.046038 9.401298 4.358399 4.047605 5.939575 1.778088 0.000000 2.873739 6.852493 8.328112 3.411110 5.781773 6.594073 3.239831 3.478125 1.023290 3.899513 4.610809 6.867812 6.034432 5.819186 7.631400 2.909690 2.129921 2.841643 4.551495 4.975909 4.558821 6.386836 5.624562 2.097560 2.594604 7.112558 4.964939 8.344267 3.841298 2.990085 5.238622 5.056752 0.000000 4.454393 2.463674 4.475914 6.598636 5.307739 3.911308 9.041871 4.575680 7.172227 10.455486 10.881537 2.527299 12.271421 11.963535 3.837699 4.966094 6.376839 5.891870 3.419587 2.169286 2.578883 1.100627 4.041321 8.471625 9.399736 2.715684 11.368195 4.671047 5.064021 7.120144 2.703860 2.418967 6.904942 0.000000 5.097746 2.411669 5.307901 5.867695 3.941036 2.345806 9.011775 4.133425 7.223497 10.768296 11.399795 4.014237 12.644433 12.497826 5.395580 4.995179 6.212053 5.370740 2.761346 2.192423 3.433064 1.098363 2.715278 8.542893 9.602377 3.673173 11.603657 6.002918 5.132023 6.858107 3.668156 3.695819 7.074433 1.814627 0.000000 4.669703 8.934647 9.948951 5.399782 8.016748 8.890325 3.333267 5.748579 2.602241 2.066533 2.484169 8.572792 4.241427 3.782387 9.068955 4.960384 4.044719 5.008827 6.855480 7.177976 6.521944 8.561989 7.933425 2.211011 1.102547 8.939628 3.399633 9.740597 5.682381 4.499823 7.098721 6.865408 2.315069 8.968343 9.319909 0.000000 5.809315 9.750287 11.075093 5.128175 7.984592 9.191742 2.932110 6.114952 2.960202 2.113749 3.148761 9.823720 4.122237 4.154744 10.464474 5.565568 4.244926 5.035410 7.341907 7.960847 7.577754 9.382815 8.183884 2.153368 1.107099 10.032390 2.994703 11.089278 6.282678 4.425208 8.165982 8.071372 3.046393 9.943552 9.997084 1.787879 0.000000 6.313389 5.428795 8.476485 3.593464 0.994889 2.407960 7.677725 3.651231 6.423120 9.954638 11.011385 7.610545 11.808410 12.048720 8.996676 5.063079 5.241255 3.853181 3.249743 4.442257 5.793579 4.861409 1.963906 7.492996 8.683391 7.075502 10.529231 9.485322 5.398101 5.501438 6.226127 6.554258 6.613115 5.892290 4.343660 8.817853 8.678962 0.000000 7.191639 11.830324 13.414243 6.992785 9.364899 10.971204 2.567416 7.486821 4.511769 2.177555 3.308751 11.699094 2.179327 3.269834 12.370993 6.586451 5.356950 6.605633 8.874059 9.500069 8.958334 11.005115 9.792826 3.129028 2.969175 12.129656 1.084273 13.225600 6.820682 4.900530 9.188558 9.636278 5.143621 11.447988 11.530745 3.964203 3.194894 10.117632 0.000000 7.274556 5.281055 2.562826 10.083953 10.038139 8.333639 12.068443 8.785566 9.889179 12.172616 11.999422 3.318306 14.013221 13.158307 2.129462 8.849835 9.899675 9.612733 7.978533 6.811095 6.392419 6.220091 8.687037 11.061171 11.235557 3.531038 13.416812 1.089232 9.326840 10.922331 6.895860 5.305469 9.108654 5.719242 7.081328 10.332527 11.744324 10.552536 13.909205 0.000000 C13H12N8O4S3 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 0 428.3852999999998 AuxInfo=1/0/N:25,21,22,27,28,20,24,17,19,18,16,23,26,13,15,9,12,14,11,10,8,7,4,5,6,1,2,3/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.2,15.2,17.2,18.2,19.2,22.1,23.1,25.1/rA:40SSSO1OO1O1NNNN2N2N2N2N2CCC3C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s10;;;s11s13;s12;s1s8;s9s16;s4s8s17;s8;s19;s1s20;s2s20;s5s6s19;s7s9;s10s24;s2s3s12;s10s13;s3s15;s16;s17;s21;s21;s9;s22;s22;s25;s25;s5;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2266454 0.0612924 0.0513416 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= 20910 NPrTT= 105732 LenC2= 15204 LenP2D= 45027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.40D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 293 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2433.29355364539 -2432.54536911713 0.748184528257 -2433.29196261077 -0.746593493638 -2433.72829013769 -0.436327526926 -2433.72072740175 0.007562735942 -2433.74840250518 -0.027675103432 -2433.78927547518 -0.040872969993 -2433.78967478527 -0.000399310092 -2433.78977548938 -0.000100704115 -2433.78979438193 -0.000018892548 -2433.78991637316 -0.000121991232 -2433.78991751742 -0.000001144257 -2433.78991753422 -0.000000016803 -2433.78991978299 -0.000002248768 -2433.78992008507 -0.000000302081 -2433.78992009495 -0.000000009881 -2433.78992009543 -0.000000000479 -2433.78992009547 -0.000000000032 -2433.78992009547 0.000000000000 -2433.78992010 19 2.425432820671e+03 -1.163950867976e+04 3.826757868876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345850 IEndB= 345850 NGot= 402653184 MDV= 402431887 LenX= 402431887 LenY= 402323862 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= 402652452 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= 600000000 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= 2.43D-14 1.00D-09 XBig12= 5.93D+02 7.13D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 4.26D+02 3.22D+00. 120 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 1.50D+00 1.16D-01. 120 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.05D-03 5.56D-03. 116 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.51D-06 7.23D-05. 36 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.25D-10 2.15D-06. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 7.17D-14 5.92D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 635 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.466 -35.317 294.974 -26.134 -13.385 177.444 568.971 -86.128 602.985 -91.296 -60.180 408.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6634.900S 2017-05-29T14:00:39.000+02:00 -88.16083 -88.14031 -88.11618 -18.83775 -18.79652 -18.79202 -18.78181 -14.11266 -14.08526 -14.07949 -14.07891 -14.06932 -14.06401 -14.06266 -14.03588 -10.07264 -10.05113 -10.04467 -10.01756 -10.00994 -10.00193 -9.99731 -9.99716 -9.99217 -9.98608 -9.98007 -9.97193 -9.96306 -7.76181 -7.74039 -7.71702 -5.78320 -5.77951 -5.77350 -5.76394 -5.75837 -5.74974 -5.73988 -5.73660 -5.72552 -1.04953 -1.04750 -1.00492 -0.99703 -0.97919 -0.96616 -0.94332 -0.89494 -0.88481 -0.82385 -0.81813 -0.80267 -0.77156 -0.76977 -0.74223 -0.73269 -0.69597 -0.67537 -0.64713 -0.62944 -0.61283 -0.60821 -0.58914 -0.58833 -0.58067 -0.57232 -0.53351 -0.52135 -0.51550 -0.49598 -0.49083 -0.48157 -0.46719 -0.46232 -0.45670 -0.45090 -0.44437 -0.44266 -0.43842 -0.42787 -0.42345 -0.42149 -0.41323 -0.41064 -0.40711 -0.40342 -0.39365 -0.39231 -0.38008 -0.37878 -0.36958 -0.36464 -0.35680 -0.34861 -0.32902 -0.31835 -0.31115 -0.30671 -0.30090 -0.28901 -0.28764 -0.28503 -0.28049 -0.27727 -0.26389 -0.25802 -0.25362 -0.25225 -0.25011 -0.24063 -0.23834 -0.23411 -0.22575 -0.13012 -0.09915 -0.07828 -0.07677 -0.07039 -0.05728 -0.05280 -0.04517 -0.03845 -0.03594 -0.02464 -0.01523 0.00252 0.01972 0.02932 0.04314 0.04566 0.04814 0.06229 0.06907 0.07608 0.08526 0.08874 0.09388 0.10596 0.10924 0.11117 0.11684 0.12146 0.12630 0.13607 0.14042 0.14120 0.15459 0.16045 0.16532 0.16711 0.17894 0.18144 0.18238 0.18880 0.19925 0.20381 0.21862 0.22296 0.22767 0.23533 0.23614 0.25208 0.25708 0.25962 0.26169 0.26644 0.27123 0.28025 0.28148 0.28919 0.29700 0.29985 0.30280 0.30501 0.31569 0.32000 0.32390 0.33278 0.34102 0.34456 0.34779 0.35004 0.35882 0.36499 0.37256 0.38030 0.38100 0.39039 0.40177 0.40879 0.41727 0.42829 0.43180 0.43616 0.44387 0.45189 0.46000 0.46158 0.46464 0.46759 0.47207 0.47607 0.48257 0.48777 0.49577 0.49764 0.50297 0.51441 0.51948 0.52048 0.53151 0.53472 0.55078 0.55673 0.56116 0.56357 0.58083 0.58329 0.59085 0.59576 0.59931 0.60633 0.61101 0.62158 0.63245 0.63932 0.64544 0.66155 0.66841 0.68836 0.69478 0.69757 0.71727 0.72115 0.72944 0.73526 0.74922 0.75011 0.76792 0.77008 0.78221 0.78745 0.79945 0.80740 0.81667 0.82425 0.83303 0.83629 0.84327 0.85462 0.88283 0.90146 0.91700 0.92115 0.92440 0.94481 0.95163 0.96171 0.97655 0.99705 1.00502 1.01957 1.03230 1.04936 1.07008 1.08703 1.08971 1.11967 1.13307 1.15012 1.16285 1.18481 1.20284 1.22536 1.24209 1.25254 1.26538 1.29882 1.33744 1.36038 1.38594 1.41733 1.43413 1.52426 1.59056 1.63691 1.64884 1.72550 5.04435 5.05489 5.09775 5.11479 5.11954 5.12928 5.13184 5.20915 5.24155 7.29413 7.37558 7.44944 22.29516 22.35067 22.36415 22.40293 22.40493 22.41756 22.47805 22.50098 22.54122 22.57059 22.58252 22.60326 22.68986 31.28346 31.37934 31.38032 31.43805 31.45046 31.46906 31.47569 31.48418 41.43556 41.49909 41.50698 41.52773 191.53274 191.61588 191.71026 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 S S S O O O O N N N N N N N N 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 0.213479 0.356546 0.300910 -0.144569 -0.402205 -0.237831 -0.259572 -0.160295 -0.372055 -0.130132 -0.039030 -0.069356 -0.116962 -0.090990 -0.003284 -0.492359 -0.175283 0.118929 0.176033 0.458420 -0.842464 -0.863696 0.127102 0.301277 -0.502505 -0.427022 -0.104146 -0.415590 0.331174 0.316009 0.293242 0.359671 0.330448 0.310107 0.319046 0.264222 0.279299 0.395181 0.315070 0.283181 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 26 27 28 S S S O O O O N N N N N N N N C C C C C C C C C C C C C 0.213479 0.356546 0.300910 -0.144569 -0.007024 -0.237831 -0.259572 -0.160295 -0.041607 -0.130132 -0.039030 -0.069356 -0.116962 -0.090990 -0.003284 -0.161185 0.140726 0.118929 0.176033 0.458420 -0.189551 -0.234543 0.127102 0.301277 0.041017 -0.427022 0.210924 -0.132408 0.00000 3.23305445e+00 1.30453922e+00 -3.01956257e-01 3.40465864e+02 -3.53170051e+01 2.94973542e+02 -2.61343704e+01 -1.33853897e+01 1.77444131e+02 -9.1394 -3.5083 -2.0246 -0.0016 -0.0009 0.0015 7.4296 15.0314 20.2225 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 4.2133 14.7927 20.1935 27.6258 34.2890 41.1980 54.1358 58.1991 70.8842 79.1600 89.5560 102.0996 115.7721 125.2936 149.5931 157.0845 189.6942 207.3281 209.0162 238.3503 255.9848 267.9773 291.4280 296.8661 315.2773 341.5651 360.0333 394.4854 404.6690 419.7058 458.1167 471.6240 497.7162 505.8809 525.5891 540.7254 565.7917 575.6697 590.1512 597.8414 611.6736 614.9887 620.4024 630.3354 644.7064 667.0180 675.7830 689.1646 706.2220 730.7989 740.4449 758.1001 779.6651 797.4175 819.9539 824.6906 846.8673 863.8042 879.2931 890.0257 909.9044 927.2344 943.3740 958.8087 960.8637 966.3760 977.0513 1001.8310 1022.7378 1059.0063 1072.0116 1095.2138 1114.4472 1145.4192 1154.7838 1162.5982 1175.8989 1180.2891 1185.0720 1218.8344 1223.0216 1236.0434 1243.8529 1253.8064 1260.9837 1295.5297 1298.3960 1316.8740 1324.9197 1332.2484 1373.6900 1381.1341 1391.3235 1411.2982 1431.8799 1438.9587 1457.6772 1493.5243 1604.4150 1623.1994 1633.0694 1738.3077 2980.7384 3002.1101 3041.0435 3058.6299 3061.8363 3084.1242 3085.2802 3142.9301 3236.3275 3283.1475 3528.3247 3532.9974 7.9618 9.6224 11.4893 8.6459 14.4926 10.4572 9.0910 6.9996 8.2225 10.2120 9.7847 11.0872 9.4528 7.1637 8.1057 9.4060 3.4845 7.6743 7.1045 6.3551 6.4699 9.1993 3.6523 6.1463 7.7013 7.7542 3.1802 6.3854 7.9604 9.2907 4.7902 4.4562 3.9128 6.9818 3.0477 4.2048 4.0399 13.2565 10.1645 2.3210 1.6014 3.1648 6.2650 4.0000 4.2317 4.5369 9.6620 5.4626 4.9919 5.5005 7.7947 1.2242 6.0533 4.5022 1.7247 6.0790 5.9576 2.2854 2.1484 4.1771 4.3272 3.6422 8.0147 4.8319 7.8428 3.9718 3.9727 5.5209 6.3196 4.0157 4.7394 2.1293 2.1405 1.6931 2.4674 2.6716 1.4553 1.2618 1.2220 1.5003 1.5682 1.6291 1.2370 1.4803 1.3617 1.5343 2.0016 2.0132 6.4260 2.6788 2.1513 8.7725 6.0544 3.0307 1.1064 1.1211 1.2380 1.9210 7.4873 8.2597 7.0608 12.8542 1.0587 1.0637 1.1038 1.0583 1.0844 1.0898 1.0979 1.1081 1.0964 1.1015 1.0782 1.0645 0.0001 0.0012 0.0028 0.0039 0.0100 0.0105 0.0157 0.0140 0.0243 0.0377 0.0462 0.0681 0.0746 0.0663 0.1069 0.1367 0.0739 0.1944 0.1829 0.2127 0.2498 0.3892 0.1828 0.3191 0.4510 0.5330 0.2429 0.5855 0.7680 0.9642 0.5923 0.5840 0.5711 1.0527 0.4960 0.7244 0.7620 2.5884 2.0857 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