Gaussian 09 GINC-KIMIK2070 CBGUSER 000192813 EM64L-G09RevD.01 18-Oct-2017 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 372.0579219999999 0 1 AuxInfo=1/0/N:23,21,20,18,24,16,17,19,22,15,14,13,9,10,11,12,7,8,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,5.3,9.3,11.2,13.1,16.1,18.1,23.4,24.4/rA:37P4P4OOOOOO1O1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;s1;;s2;s2;s2;;;;s4;s5s16;s3s16;s3s13s17;s6s18;s13;s9s13s14;s21;s14s15s23;s16;s17;s18;s19;s20;s20;s21;s7;s23;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16981.inp" -scrdir="/scratch/" chk=000192813.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 000192813 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 31 31 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 4 5 6 7 9 10 11 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 23 23 4 5 7 8 6 10 11 12 18 19 16 17 20 32 22 36 37 19 21 22 22 24 24 34 35 17 18 25 19 26 20 27 28 29 30 23 31 24 33 1.6595 1.6638 1.6405 1.4575 1.651 1.6281 1.6598 1.4589 1.457 1.4442 1.4368 1.4371 1.438 0.9937 1.2165 1.0195 0.9869 1.4807 1.3979 1.4924 1.3775 1.3595 1.3737 1.0041 1.0117 1.5592 1.548 1.1145 1.5517 1.1168 1.5337 1.1178 1.1219 1.1132 1.114 1.3662 1.0997 1.4457 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 6 6 6 10 10 11 18 1 1 2 1 2 2 19 19 21 22 24 24 34 4 4 4 17 17 18 5 5 5 16 16 19 3 3 3 16 16 20 3 3 3 13 13 17 6 6 6 18 18 29 13 13 23 9 9 13 21 21 24 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 11 13 13 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 7 8 7 8 8 10 11 12 11 12 12 19 16 17 20 32 36 37 21 22 22 24 34 35 35 17 18 25 18 25 25 16 19 26 19 26 26 16 20 27 20 27 27 13 17 28 17 28 28 18 29 30 29 30 30 23 31 31 13 14 14 24 33 33 15 23 23 98.2085 100.6962 119.3884 100.9558 118.3005 115.8595 104.0331 102.0768 115.5148 99.9561 117.6236 115.3073 112.0483 111.3679 111.0885 118.4691 117.6901 116.762 118.1602 117.5485 122.7034 119.4213 121.0076 121.662 120.3682 117.867 109.3748 107.5177 106.1225 106.1536 113.2955 114.2043 109.2657 105.6261 106.5407 105.535 114.5336 114.9293 105.5965 111.4385 102.5798 111.92 112.9462 111.8088 108.7456 105.8956 103.5594 114.8601 111.1616 111.8032 109.4539 113.0498 102.3092 112.912 110.1079 108.4721 120.9973 117.7729 121.2268 116.0589 126.387 117.5358 118.3884 120.9603 120.6273 116.7968 122.2323 120.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 4 7 8 4 5 8 10 11 12 6 11 12 6 10 12 19 19 19 18 18 18 1 1 1 1 1 1 2 2 2 21 21 21 22 22 22 19 19 22 22 19 19 21 21 24 24 22 22 34 34 35 35 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 5 5 5 16 16 16 26 26 26 3 3 3 16 16 16 27 27 27 13 13 31 31 21 21 33 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 4 4 4 5 5 5 7 7 7 6 6 6 10 10 10 11 11 11 18 18 18 19 19 19 16 16 16 17 17 17 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 16 16 16 17 17 17 32 32 32 20 20 20 36 36 36 37 37 37 16 20 27 13 17 28 17 18 25 16 19 26 18 29 30 3 17 28 3 17 28 23 31 23 31 9 14 9 14 9 13 15 23 14 23 14 23 5 19 26 5 19 26 5 19 26 3 20 27 3 20 27 3 20 27 3 13 28 3 13 28 3 13 28 6 29 30 6 29 30 6 29 30 24 33 24 33 14 15 14 15 -5.4855 97.38 -134.6089 8.2088 -94.4373 138.0594 130.2185 -129.1458 -0.0617 80.6442 -22.99 -148.8997 -24.3365 80.9016 -153.5278 -118.0989 135.0838 7.9465 -21.494 100.2418 -139.9848 -101.2216 22.713 140.4842 1.32 116.1707 -121.2294 -8.1658 -121.2675 116.0736 -99.8364 26.9623 143.4035 -81.5718 160.0032 31.8102 91.8167 -26.6083 -154.8013 179.7899 -0.8308 6.1761 -174.4446 0.317 178.8612 173.5867 -7.8692 -176.2513 5.3733 178.4866 -1.218 177.9928 -2.2987 1.7588 -178.5327 4.3509 117.5121 -115.0587 -111.3734 1.7877 129.2169 122.509 -124.3299 3.0993 -105.888 132.6876 5.4417 11.0871 -110.3373 122.4167 136.651 15.2266 -112.0193 101.5198 -138.4659 -10.5958 -14.1608 105.8534 -126.2765 -141.3508 -21.3366 106.5335 66.7542 -60.1225 178.4749 -175.2526 57.8707 -63.5318 -47.3975 -174.2742 64.3232 -1.9133 179.8598 178.7289 0.502 -0.7578 179.5498 177.4752 -2.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13568 LenP2D= 42203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.49D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00253 0.00672 0.00779 0.00886 0.00981 0.01260 0.01756 0.01966 0.01970 0.02045 0.02079 0.02130 0.02221 0.02405 0.02597 0.02865 0.02906 0.03118 0.03764 0.04198 0.04391 0.04938 0.05527 0.05796 0.05900 0.06030 0.06500 0.06718 0.07145 0.07985 0.08058 0.08598 0.09387 0.10294 0.11760 0.11906 0.12106 0.12932 0.13421 0.13656 0.14640 0.15670 0.15831 0.15912 0.15998 0.16002 0.16007 0.16041 0.16286 0.17563 0.18658 0.19226 0.20349 0.21004 0.21723 0.22594 0.23666 0.24456 0.24899 0.24986 0.25064 0.25585 0.26201 0.27263 0.27562 0.29379 0.30239 0.31393 0.31701 0.31889 0.31984 0.32295 0.32487 0.33024 0.33455 0.33734 0.34279 0.35308 0.36523 0.37781 0.38027 0.38924 0.39455 0.40037 0.40509 0.41247 0.42744 0.44066 0.44631 0.44948 0.45726 0.46664 0.47108 0.48183 0.48792 0.50064 0.50388 0.50990 0.52009 0.62725 0.72515 0.92306 0.96722 2.01500 RFO step: Lambda=-6.22652895D-07. 1 2 3 0.00149906 0.00000159 0.00000000 0.00000218 0.00000187 0.00000187 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 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 D96 D97 D98 D99 3.29904 3.30385 3.24133 2.98508 3.30911 3.19530 3.29495 2.97647 2.83811 2.79414 2.79806 2.80746 2.79290 1.87507 2.40184 1.92700 1.87192 2.78081 2.62261 2.76236 2.59716 2.55521 2.59081 1.92123 1.92649 2.97552 2.92946 2.07298 2.91686 2.07381 2.90546 2.08471 2.08374 2.08486 2.08709 2.59808 2.06723 2.73856 2.06204 1.65068 1.78716 2.09856 1.81854 2.05703 1.99808 1.83323 1.80358 1.97469 1.74793 2.04113 2.03176 1.95351 1.96427 1.96940 2.11923 1.98575 1.93932 2.00893 2.07487 2.10024 2.10089 2.10746 2.13008 2.05920 2.09387 1.91088 1.93307 1.86542 1.85851 1.92592 1.97028 1.89428 1.85451 1.89455 1.86210 1.96488 1.98854 1.84428 1.94909 1.84061 1.96707 1.93070 1.92659 1.95961 1.83952 1.85213 2.03178 1.87537 1.89715 1.95507 1.94385 1.81885 1.93386 1.89160 1.91639 2.11603 2.03761 2.12954 2.05141 2.17650 2.05521 2.03896 2.10674 2.13741 2.03700 2.14497 2.10122 0.08129 1.92492 -2.11969 0.08420 -1.73143 2.31580 2.31259 -2.25947 0.01209 1.37243 -0.45228 -2.66467 -0.65210 1.21371 -2.85777 -1.64056 2.75316 0.53518 -0.25157 1.89308 -2.29708 -1.87275 0.35590 2.36646 -0.21161 1.83268 -2.29773 -0.21172 -2.20857 1.92911 -1.49422 0.68265 2.74771 -1.59553 2.56553 0.43453 1.41807 -0.70406 -2.83506 3.07470 -0.06369 0.06115 -3.07724 0.05537 -3.09857 3.06705 -0.08689 -3.09199 0.06291 3.12973 -0.01440 -3.12897 0.01509 0.00281 -3.13631 0.26377 2.25564 -1.83386 -1.82689 0.16499 2.35867 2.31227 -1.97904 0.21464 -2.03413 2.11591 -0.05035 0.04208 -2.09107 2.02586 2.15803 0.02487 -2.14138 1.70836 -2.39044 -0.27092 -0.31036 1.87402 -2.28965 -2.48967 -0.30528 1.81423 1.06911 -1.11327 3.06614 -3.14109 0.95970 -1.14407 -0.97258 3.12822 1.02444 -0.01105 -3.13936 3.12716 -0.00115 -0.01383 3.12513 3.11423 -0.03000 -0.00002 0.00002 0.00005 0.00003 -0.00009 0.00003 0.00006 0.00007 -0.00004 0.00000 -0.00004 0.00010 0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00012 -0.00003 0.00010 -0.00007 -0.00006 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00004 0.00003 0.00002 0.00002 -0.00005 -0.00006 0.00004 0.00000 0.00002 -0.00005 0.00019 0.00002 0.00007 0.00007 -0.00012 0.00017 -0.00005 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00009 -0.00002 -0.00004 0.00004 0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00009 0.00005 0.00001 0.00002 0.00000 0.00002 0.00005 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00007 0.00001 0.00004 0.00003 -0.00009 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 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0.00004 0.00033 0.00006 -0.00035 -0.00030 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00027 0.00000 0.00029 0.00000 0.00011 -0.00005 -0.00010 0.00007 -0.00001 0.00000 0.00003 0.00012 0.00000 0.00005 -0.00002 0.00010 -0.00002 0.00003 0.00003 -0.00005 0.00004 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00010 0.00000 0.00004 0.00008 0.00025 0.00023 -0.00016 -0.00046 -0.00014 0.00030 -0.00004 0.00016 -0.00021 0.00029 -0.00030 0.00054 0.00002 -0.00024 0.00026 -0.00002 0.00009 0.00000 -0.00006 0.00004 -0.00003 -0.00031 0.00005 -0.00016 0.00025 0.00020 -0.00011 -0.00021 0.00014 -0.00017 0.00011 0.00021 0.00024 -0.00065 0.00040 -0.00007 -0.00011 0.00020 -0.00042 0.00021 0.00028 0.00030 -0.00004 -0.00032 -0.00005 0.00011 0.00014 -0.00037 0.00034 -0.00013 0.00007 -0.00004 -0.00003 0.00010 -0.00002 -0.00009 -0.00009 0.00005 0.00004 0.00004 0.00002 -0.00006 -0.00189 -0.00190 -0.00187 0.00239 0.00241 0.00227 0.00135 0.00133 0.00144 -0.00133 -0.00099 -0.00144 0.00305 0.00321 0.00315 0.00188 0.00169 0.00203 0.00103 0.00072 0.00086 -0.00070 -0.00045 -0.00060 0.00091 0.00051 0.00060 -0.00216 -0.00180 -0.00200 -0.00094 -0.00138 -0.00140 0.00089 0.00071 0.00097 0.00084 0.00067 0.00092 -0.00053 0.00035 -0.00050 0.00038 -0.00029 -0.00018 -0.00036 -0.00024 0.00056 0.00043 -0.00148 0.00009 0.00203 0.00051 0.00055 -0.00097 0.00078 0.00039 0.00061 0.00126 0.00087 0.00109 0.00096 0.00058 0.00079 -0.00084 -0.00016 -0.00029 -0.00114 -0.00046 -0.00060 -0.00082 -0.00014 -0.00027 -0.00061 -0.00078 -0.00089 -0.00031 -0.00048 -0.00058 -0.00046 -0.00064 -0.00074 0.00056 0.00073 0.00090 0.00037 0.00054 0.00071 0.00033 0.00050 0.00067 0.00099 0.00065 0.00006 -0.00028 -0.00081 0.00081 -0.00046 0.00116 3.29872 3.30413 3.24183 2.98507 3.30884 3.19533 3.29529 2.97652 2.83776 2.79384 2.79803 2.80742 2.79286 1.87508 2.40188 1.92673 1.87191 2.78110 2.62261 2.76247 2.59711 2.55511 2.59087 1.92121 1.92650 2.97554 2.92958 2.07298 2.91692 2.07379 2.90555 2.08469 2.08377 2.08490 2.08704 2.59812 2.06724 2.73860 2.06202 1.65065 1.78715 2.09846 1.81854 2.05707 1.99816 1.83348 1.80381 1.97453 1.74747 2.04099 2.03206 1.95347 1.96442 1.96919 2.11953 1.98545 1.93986 2.00895 2.07463 2.10050 2.10087 2.10756 2.13008 2.05914 2.09391 1.91085 1.93276 1.86547 1.85835 1.92617 1.97048 1.89418 1.85430 1.89469 1.86193 1.96499 1.98875 1.84452 1.94844 1.84101 1.96701 1.93059 1.92679 1.95919 1.83973 1.85240 2.03208 1.87532 1.89683 1.95502 1.94396 1.81898 1.93349 1.89194 1.91626 2.11610 2.03757 2.12950 2.05151 2.17648 2.05512 2.03887 2.10679 2.13745 2.03704 2.14498 2.10116 0.07939 1.92302 -2.12156 0.08659 -1.72902 2.31807 2.31394 -2.25815 0.01353 1.37110 -0.45327 -2.66611 -0.64905 1.21691 -2.85461 -1.63868 2.75485 0.53722 -0.25054 1.89380 -2.29622 -1.87345 0.35546 2.36586 -0.21070 1.83319 -2.29713 -0.21388 -2.21037 1.92711 -1.49516 0.68127 2.74631 -1.59464 2.56624 0.43549 1.41892 -0.70339 -2.83414 3.07417 -0.06334 0.06064 -3.07686 0.05507 -3.09874 3.06669 -0.08712 -3.09143 0.06335 3.12825 -0.01432 -3.12694 0.01560 0.00336 -3.13728 0.26454 2.25603 -1.83326 -1.82563 0.16586 2.35976 2.31323 -1.97847 0.21543 -2.03496 2.11575 -0.05064 0.04094 -2.09153 2.02527 2.15721 0.02474 -2.14165 1.70775 -2.39122 -0.27181 -0.31067 1.87354 -2.29023 -2.49013 -0.30592 1.81349 1.06967 -1.11255 3.06704 -3.14072 0.96025 -1.14336 -0.97225 3.12872 1.02512 -0.01006 -3.13871 3.12723 -0.00143 -0.01465 3.12594 3.11376 -0.02884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000038 0.005988 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248076e-06 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 1 1 1 1 2 2 2 2 3 3 4 5 6 7 9 10 11 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 23 23 4 5 7 8 6 10 11 12 18 19 16 17 20 32 22 36 37 19 21 22 22 24 24 34 35 17 18 25 19 26 20 27 28 29 30 23 31 24 33 1.7458 1.7483 1.7152 1.5796 1.7511 1.6909 1.7436 1.5751 1.5019 1.4786 1.4807 1.4856 1.4779 0.9922 1.271 1.0197 0.9906 1.4715 1.3878 1.4618 1.3744 1.3522 1.371 1.0167 1.0195 1.5746 1.5502 1.097 1.5435 1.0974 1.5375 1.1032 1.1027 1.1033 1.1044 1.3748 1.0939 1.4492 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 7 6 6 6 10 10 11 18 1 1 2 1 2 2 19 19 21 22 24 24 34 4 4 4 17 17 18 5 5 5 16 16 19 3 3 3 16 16 20 3 3 3 13 13 17 6 6 6 18 18 29 13 13 23 9 9 13 21 21 24 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 11 13 13 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 7 8 7 8 8 10 11 12 11 12 12 19 16 17 20 32 36 37 21 22 22 24 34 35 35 17 18 25 18 25 25 16 19 26 19 26 26 16 20 27 20 27 27 13 17 28 17 28 28 18 29 30 29 30 30 23 31 31 13 14 14 24 33 33 15 23 23 94.5768 102.3966 120.2388 104.1946 117.859 114.4815 105.0364 103.3377 113.1416 100.1487 116.9481 116.4112 111.9278 112.5443 112.8381 121.4232 113.775 111.1149 115.1033 118.8812 120.3351 120.3723 120.7487 122.0444 117.9833 119.9699 109.4855 110.7567 106.8808 106.4849 110.3474 112.8886 108.5344 106.2557 108.5497 106.6902 112.5792 113.935 105.6693 111.6745 105.4593 112.7049 110.6208 110.3854 112.2773 105.3966 106.1191 116.4125 107.4505 108.6988 112.0175 111.3743 104.2124 110.8021 108.3808 109.8013 121.2396 116.7467 122.0134 117.537 124.7042 117.7546 116.8237 120.7073 122.4645 116.7115 122.8976 120.3908 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 8 4 7 8 4 5 8 10 11 12 6 11 12 6 10 12 19 19 19 18 18 18 1 1 1 1 1 1 2 2 2 21 21 21 22 22 22 19 19 22 22 19 19 21 21 24 24 22 22 34 34 35 35 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 5 5 5 16 16 16 26 26 26 3 3 3 16 16 16 27 27 27 13 13 31 31 21 21 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 4 4 4 5 5 5 7 7 7 6 6 6 10 10 10 11 11 11 18 18 18 19 19 19 16 16 16 17 17 17 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 16 16 16 17 17 17 32 32 32 20 20 20 36 36 36 37 37 37 16 20 27 13 17 28 17 18 25 16 19 26 18 29 30 3 17 28 3 17 28 23 31 23 31 9 14 9 14 9 13 15 23 14 23 14 23 5 19 26 5 19 26 5 19 26 3 20 27 3 20 27 3 20 27 3 13 28 3 13 28 3 13 28 6 29 30 6 29 30 6 29 30 24 33 24 33 14 15 14 4.6573 110.2899 -121.4493 4.8241 -99.2038 132.6858 132.5014 -129.4583 0.6926 78.6345 -25.9138 -152.6744 -37.3626 69.5404 -163.738 -93.9971 157.7446 30.6637 -14.4138 108.4652 -131.6129 -107.3004 20.3918 135.588 -12.1244 105.0048 -131.6503 -12.1307 -126.5417 110.5296 -85.6124 39.1128 157.4324 -91.4169 146.9938 24.8966 81.2496 -40.3396 -162.4369 176.1671 -3.649 3.5034 -176.3128 3.1723 -177.5348 175.7288 -4.9783 -177.1581 3.6046 179.3202 -0.8253 -179.2769 0.8647 0.161 -179.6973 15.1127 129.2387 -105.0726 -104.6729 9.4531 135.1418 132.4832 -113.3909 12.2979 -116.5469 121.2326 -2.8846 2.4112 -119.8093 116.0735 123.6457 1.4252 -122.6919 97.8818 -136.9621 -15.5227 -17.7826 107.3735 -131.1871 -142.6476 -17.4915 103.9479 61.2558 -63.7859 175.6768 -179.9715 54.9869 -65.5505 -55.7247 179.2337 58.6963 -0.6332 -179.8723 179.1731 -0.0659 -0.7925 179.0567 178.432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.0579219999999 AuxInfo=1/0/N:23,21,20,18,24,16,17,19,22,15,14,13,9,10,11,12,7,8,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,5.3,9.3,11.2,13.1,16.1,18.1,23.4,24.4/rA:37P4P4OOOOOO1O1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;s1;;s2;s2;s2;;;;s4;s5s16;s3s16;s3s13s17;s6s18;s13;s9s13s14;s21;s14s15s23;s16;s17;s18;s19;s20;s20;s21;s7;s23;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.016846 0.000000 3.845498 3.387155 0.000000 1.659547 5.925176 3.244562 0.000000 1.663791 6.437695 3.171993 2.512120 0.000000 5.996269 1.651003 2.950278 4.683636 5.752703 0.000000 1.640513 8.164147 5.160785 2.540862 2.548915 7.079631 0.000000 1.457465 7.709362 4.505531 2.692986 2.681733 6.711852 2.627018 0.000000 5.003917 4.579327 3.442862 4.311896 3.992280 4.280318 5.354856 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2.610548 5.400917 1.093933 3.444448 2.163672 3.425945 5.698679 4.338308 5.385042 2.223670 5.138878 6.459696 0.000000 2.301920 9.311594 6.250165 3.467583 3.482147 8.218640 0.992242 2.820063 6.781360 8.814210 9.246889 10.783412 7.006313 8.699340 10.771109 4.576719 4.508145 5.785368 5.819432 7.037718 8.033859 7.425165 9.238583 9.496167 4.997121 4.705028 5.703980 5.823628 7.353489 7.005009 7.976285 0.000000 8.287180 5.673582 5.280485 8.174805 6.662225 6.814764 9.260645 9.064120 5.200207 5.046093 4.541212 6.631972 3.398062 3.448971 2.741208 6.877945 5.870523 6.521520 4.609312 6.694513 2.147802 3.932906 1.091185 2.233484 7.169542 5.847826 7.339905 4.575632 6.103935 7.755388 2.511998 10.082873 0.000000 9.833035 6.570907 6.854731 9.425307 8.256579 7.696903 10.586723 10.859574 5.586137 6.563450 5.034580 7.290680 4.751348 3.259532 1.016669 7.998186 7.182443 7.765138 6.204185 7.515588 4.027136 4.451745 2.671960 2.095789 7.947942 6.875547 8.736418 6.510811 6.648971 8.445402 4.802696 11.493001 2.540309 0.000000 9.512705 6.410639 6.748772 8.880857 8.065220 7.255097 10.112650 10.709606 4.719916 6.770532 4.697607 7.175793 4.674344 2.476310 1.019456 7.429729 6.815487 7.347217 6.121208 6.891626 4.461168 3.849339 3.360509 2.056825 7.148692 6.364840 8.397319 6.687161 5.887079 7.674676 5.459594 11.066195 3.753595 1.763069 0.000000 5.534753 2.267415 1.666105 4.988948 4.736817 2.742326 7.067334 5.903095 4.336800 1.019723 2.881783 3.622805 3.162447 4.840527 6.181331 4.008615 4.021073 2.728500 2.778575 3.096405 3.415272 3.985332 4.376878 4.992741 4.683070 4.843642 3.016706 3.070638 3.412621 4.111474 3.315591 7.819450 4.965671 6.626889 6.770559 0.000000 7.922882 2.342425 4.341008 6.809748 7.006160 3.242629 9.009072 8.834920 3.765645 3.521220 0.990576 2.970348 4.030683 3.357682 4.332004 5.427604 5.653934 4.558469 4.792815 3.535929 4.365912 3.451076 4.274374 3.755056 5.290443 5.849295 5.356976 5.623755 2.871371 4.302455 5.115733 9.946612 4.974984 4.974174 4.422370 3.853305 0.000000 0.3056844 0.1472994 0.1150555 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= 265 265 265 265 265 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13428 LenP2D= 41474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.67D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1947.15769166820 -1946.78182947081 0.375862197391 -1947.65120158179 -0.869372110983 -1947.91597699602 -0.264775414233 -1948.03951136062 -0.123534364599 -1948.04382061258 -0.004309251961 -1948.04538483183 -0.001564219245 -1948.04564852980 -0.000263697973 -1948.04566546413 -0.000016934336 -1948.04572334279 -0.000057878651 -1948.04572282108 0.000000521710 -1948.04572469603 -0.000001874954 -1948.04572664611 -0.000001950080 -1948.04572678475 -0.000000138640 -1948.04572679352 -0.000000008769 -1948.04572679392 -0.000000000398 -1948.04572679401 -0.000000000095 -1948.04572679404 -0.000000000025 -1948.04572679 18 1.942630299110e+03 -1.016060188893e+04 3.485690640195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. 2.88495295e+00 7.75006730e-01 1.04103349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 15 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037732107 0.010092116 0.064792367 0.054486268 -0.054000721 -0.025177061 -0.012190052 0.009611414 -0.018185198 -0.022729790 -0.000612718 0.011568734 0.015035947 0.009539747 -0.016875283 -0.018569948 -0.016258471 0.006621850 0.020530931 -0.040458754 0.017653868 -0.060662445 -0.048099797 -0.119225041 -0.017829871 -0.050652401 0.048840375 0.009095232 -0.010783209 -0.044287774 0.033571604 0.008611381 0.021520582 -0.087342627 0.103092036 0.027298026 0.011382509 0.013639114 -0.012311074 0.001864296 0.006117702 -0.003435635 -0.002740135 -0.005497144 -0.002285782 -0.009720994 0.013550093 0.025183810 0.027254383 0.020105689 0.008095779 -0.010067827 -0.004469345 0.012923849 0.012534258 0.010335428 0.003260519 -0.002878368 -0.026241864 0.018631367 -0.001164136 -0.013862658 0.000868456 0.016200334 0.046578724 -0.047471579 0.004384497 0.011301093 0.004319143 -0.002076418 -0.010999702 0.007056968 0.001864215 0.008186034 -0.009504241 -0.014015235 0.004234472 -0.004665647 0.006204594 -0.001866588 0.012556340 0.007143943 0.000751493 0.014239836 -0.007138680 -0.003977065 -0.004309981 0.007616729 -0.003796309 -0.004479581 0.000909611 -0.001401439 0.003670305 0.000816950 0.005355431 0.003492184 -0.000409679 0.002550264 -0.003755038 0.001623250 0.009039257 -0.008360662 -0.000070165 -0.004499512 0.006676220 -0.001614926 0.006774199 0.005325259 0.000969640 -0.001987990 -0.000266259 0.119225041 0.026221008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1948.11586419170 -1948.11590381205 -0.000039620355 -1948.11589688712 0.000006924934 -1948.11604584208 -0.000148954960 -1948.11604679524 -0.000000953163 -1948.11604728910 -0.000000493859 -1948.11604823954 -0.000000950437 -1948.11604856781 -0.000000328272 -1948.11604857471 -0.000000006901 -1948.11604857501 -0.000000000301 -1948.11604857514 -0.000000000129 -1948.11604857524 -0.000000000098 -1948.11604858 12 1.940565305879e+03 -1.000546752533e+04 3.409643570683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 -76.549565 -76.525923 -18.830319 -18.828532 -18.828080 -18.826026 -18.804078 -18.800578 -18.785290 -18.783086 -18.757098 -18.752175 -14.093412 -14.057000 -14.014337 -10.049324 -10.044560 -10.029370 -10.015638 -10.009108 -9.998939 -9.995381 -9.972687 -9.948908 -6.518588 -6.494295 -4.735058 -4.734712 -4.734466 -4.710838 -4.710460 -4.710182 -1.032498 -1.008629 -0.990592 -0.982815 -0.974908 -0.957417 -0.939602 -0.933802 -0.923785 -0.916396 -0.903802 -0.887534 -0.838363 -0.760888 -0.755192 -0.726781 -0.665267 -0.639557 -0.628102 -0.609794 -0.597486 -0.593201 -0.569467 -0.548472 -0.535487 -0.519328 -0.514978 -0.499023 -0.496008 -0.483837 -0.476946 -0.471248 -0.457031 -0.450154 -0.440408 -0.428881 -0.424176 -0.418177 -0.415047 -0.410918 -0.388344 -0.387597 -0.379444 -0.375940 -0.366341 -0.363844 -0.344827 -0.339167 -0.337991 -0.334961 -0.329217 -0.319672 -0.313845 -0.300184 -0.298950 -0.293076 -0.286538 -0.275742 -0.271381 -0.269384 -0.259809 -0.248358 -0.247002 -0.245146 -0.243630 -0.240936 -0.233710 -0.101032 -0.096839 -0.066266 -0.060285 -0.031602 -0.011553 -0.000676 0.005464 0.019897 0.026531 0.030307 0.034991 0.039366 0.054072 0.058611 0.061259 0.071470 0.076260 0.082011 0.085440 0.087399 0.095107 0.096557 0.106193 0.115707 0.119860 0.122855 0.128632 0.148199 0.152385 0.166710 0.177345 0.182931 0.195888 0.204473 0.209965 0.224164 0.230949 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74230 1.22726 0.95442 1.02697 1.06236 0.21794 1.82864 1.82929 1.82999 0.16576 0.16548 0.16495 0.54306 0.54963 0.56406 0.27251 0.28421 0.22096 0.74226 1.22731 0.95389 1.02811 1.04057 0.23360 1.82903 1.83040 1.82889 0.16560 0.16490 0.16589 0.54776 0.56626 0.54239 0.21566 0.23245 0.30445 1.13235 0.85945 0.93464 0.92074 0.99574 1.23147 1.19315 0.23163 0.47398 0.38750 1.13250 0.85921 0.94633 0.96511 1.22660 1.04203 1.11426 0.48532 0.31283 0.40293 1.13249 0.85922 0.94522 0.96470 1.20385 1.04204 1.13850 0.46531 0.33633 0.40832 1.13245 0.85934 0.94127 0.94127 1.12898 0.99871 1.26546 0.41911 0.31069 0.49366 1.13239 0.85945 0.94351 0.94910 1.21128 1.01351 1.20627 0.52534 0.28909 0.50690 1.13278 0.85896 0.97580 0.99815 1.09628 1.18468 1.01761 0.43085 0.47864 0.38222 1.13246 0.85922 0.96337 0.88057 1.09801 1.09970 1.19872 0.38667 0.30304 0.37950 1.13236 0.85944 0.93832 0.95828 1.25046 1.15503 1.03422 0.52698 0.43216 0.39306 1.13237 0.85952 0.93489 0.95688 1.07891 1.24202 1.11321 0.46668 0.51467 0.39604 1.13276 0.85898 0.97369 0.99947 1.07313 1.04372 1.18940 0.41941 0.40490 0.49428 1.15924 0.83094 0.83104 0.70471 1.08900 1.00603 0.98265 0.32751 0.17171 0.07596 1.15962 0.83043 0.87549 0.72930 0.93448 0.90799 1.12843 0.22211 -0.03832 0.30051 1.15908 0.83130 0.82220 0.74711 1.12977 1.01656 1.00302 0.43612 0.24293 0.22969 1.17449 0.81393 0.75076 0.57766 0.84635 0.71649 0.97316 0.01351 0.02400 0.23959 1.17450 0.81389 0.75013 0.60737 0.96262 0.78578 0.78473 0.21856 0.02232 0.03230 1.17452 0.81392 0.75524 0.54032 0.90465 0.82593 0.80279 0.08948 0.04608 0.05154 1.17451 0.81396 0.75532 0.57502 0.70446 0.84369 0.97166 0.01310 0.02843 0.17783 1.17440 0.81410 0.74521 0.65183 0.87730 0.81598 0.89932 0.15987 0.09907 0.11222 1.17443 0.81415 0.77549 0.41275 0.79834 0.85995 0.92251 0.14200 0.02061 0.09576 1.17450 0.81426 0.79482 0.20860 0.80900 0.87067 0.81254 0.13662 0.05818 0.19910 1.17423 0.81425 0.74283 0.52313 0.86138 0.91175 0.89280 0.21731 0.15509 0.04948 1.17448 0.81419 0.78542 0.26928 0.77637 0.83529 0.91812 0.11719 -0.00655 0.11353 0.50934 0.17310 0.50955 0.16943 0.50934 0.20682 0.51019 0.21235 0.50334 0.20952 0.50922 0.24850 0.51252 0.23081 0.46546 0.13096 0.50957 0.25122 0.49135 0.17927 0.48399 0.17033 0.44099 0.12441 0.46773 0.13311 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 P P O O O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 1.350220 1.380566 -0.360650 -0.487109 -0.495988 -0.490948 -0.636842 -0.555970 -0.301264 -0.680321 -0.695195 -0.589752 -0.178797 -0.050038 -0.617767 -0.129933 -0.152204 -0.004474 -0.057972 -0.349305 -0.015982 0.121720 -0.342240 0.202675 0.317558 0.321016 0.283836 0.277454 0.287140 0.242284 0.256673 0.403579 0.239207 0.329380 0.345684 0.434600 0.399159 0.00000 3.63964354e+00 5.99842255e-01 -3.42584275e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2511 1.5246 -0.0871 9.3762 -170.6449 -136.6093 -157.3337 34.2210 -7.8409 -0.6304 -15.7823 18.2533 -2.4711 34.2210 -7.8409 -0.6304 274.0700 -24.0167 -65.0868 256.5044 -6.4955 -30.2190 58.4384 49.6838 4.6725 38.6241 -3700.2907 -5641.3882 -1310.7086 415.5202 200.0772 436.3398 -398.3417 -16.1744 -683.7587 -1777.6341 -800.9430 -1393.1857 -251.6227 22.2579 -29.3354 0 -1948.1160486 8.645E-9 5.869E-5 -11.7337181,13.5708961,-1.837178,25.442454,-5.8295121,-0.4686922 C01 [X(C9H13N3O10P2)] 3.6396435 0.5998423 -0.0342584 @ -0.000014881 -0.000009473 0.000054248 -0.000117789 -0.000149562 0.000124550 0.000008018 0.000088489 0.000075852 -0.000008638 0.000046206 -0.000043685 -0.000073410 0.000016822 -0.000194135 0.000082181 0.000052843 -0.000074789 -0.000006494 -0.000033913 0.000072827 0.000011952 0.000002726 -0.000038710 0.000004087 0.000020563 0.000034125 0.000078472 -0.000036379 0.000005538 0.000030572 0.000071799 0.000004631 -0.000054567 0.000056890 -0.000042456 -0.000027796 0.000100562 -0.000027588 -0.000044453 -0.000019766 -0.000097307 -0.000000256 0.000085417 0.000014159 0.000056092 -0.000037281 0.000025333 0.000045451 0.000032766 0.000141879 0.000037489 -0.000107057 -0.000129807 -0.000033868 -0.000120083 -0.000035334 -0.000088590 0.000100999 0.000038111 0.000012801 -0.000100927 0.000031984 0.000052406 0.000099728 0.000101166 -0.000026948 0.000098733 -0.000006892 0.000094469 -0.000145895 0.000011697 -0.000002475 -0.000017563 0.000014740 -0.000003308 -0.000040006 -0.000019454 0.000002474 -0.000012390 0.000008741 0.000008651 -0.000029332 -0.000011267 0.000017996 -0.000035934 -0.000013712 0.000020280 0.000017495 0.000016363 -0.000009894 0.000008012 -0.000004703 0.000028274 0.000016204 0.000003904 -0.000022313 -0.000004247 0.000004876 -0.000022016 -0.000004551 0.000000158 -0.000007243 -0.000009686 -0.000002183 -0.000060906 0.000043604 -0.000030639 0.000034180 -0.000045815 -0.000012223 372.0579219999999 AuxInfo=1/0/N:23,21,20,18,24,16,17,19,22,15,14,13,9,10,11,12,7,8,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,5.3,9.3,11.2,13.1,16.1,18.1,23.4,24.4/rA:37P4P4OOOOOO1O1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;s1;;s2;s2;s2;;;;s4;s5s16;s3s16;s3s13s17;s6s18;s13;s9s13s14;s21;s14s15s23;s16;s17;s18;s19;s20;s20;s21;s7;s23;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000192813 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H13N3O10P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.0579219999999 0 1 AuxInfo=1/0/N:23,21,20,18,24,16,17,19,22,15,14,13,9,10,11,12,7,8,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,5.3,9.3,11.2,13.1,16.1,18.1,23.4,24.4/rA:37P4P4OOOOOO1O1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;s1;;s2;s2;s2;;;;s4;s5s16;s3s16;s3s13s17;s6s18;s13;s9s13s14;s21;s14s15s23;s16;s17;s18;s19;s20;s20;s21;s7;s23;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18073.inp" -scrdir="/scratch/" chk=000192813-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 000192813 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 31 31 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000623 0.000113 0.116634 0.028521 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.227587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2707.1426406565 282 652 282 99 99 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 37 37 37 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 0 372.0579219999999 AuxInfo=1/0/N:23,21,20,18,24,16,17,19,22,15,14,13,9,10,11,12,7,8,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,5.3,9.3,11.2,13.1,16.1,18.1,23.4,24.4/rA:37P4P4OOOOOO1O1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;s1;;s2;s2;s2;;;;s4;s5s16;s3s16;s3s13s17;s6s18;s13;s9s13s14;s21;s14s15s23;s16;s17;s18;s19;s20;s20;s21;s7;s23;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089673 0.000000 4.003020 3.301844 0.000000 1.745779 6.058298 3.457023 0.000000 1.748319 6.443721 3.186798 2.567385 0.000000 6.089323 1.751104 2.998105 4.804113 5.817288 0.000000 1.715238 8.481998 5.452532 2.697304 2.733013 7.413474 0.000000 1.579639 7.635096 4.636403 2.884542 2.851836 6.669457 2.771803 0.000000 5.182782 4.568423 3.305552 4.253973 4.169967 4.231565 5.793612 6.517136 0.000000 6.525458 1.690878 2.635629 5.882872 5.749039 2.731619 8.056481 6.858523 4.898699 0.000000 7.152051 1.743615 3.421663 6.148401 6.208450 2.741399 8.332759 7.989706 3.432055 2.634054 0.000000 8.559550 1.575078 4.836073 7.467551 7.995994 2.777614 9.972785 9.008639 5.975007 2.784571 2.822101 0.000000 5.135676 4.273931 2.449762 4.817169 3.654019 4.553035 6.114743 6.137335 2.338836 3.811689 3.306205 5.757747 0.000000 7.066807 4.873858 4.453465 6.411111 5.691531 5.346862 7.737508 8.279487 2.343791 5.110882 3.237299 6.049627 2.428329 0.000000 9.137077 6.060417 6.249418 8.632480 7.615864 7.024682 9.840759 10.242469 4.661473 6.190332 4.420619 6.886296 4.121216 2.318300 0.000000 2.687421 4.939288 2.432352 1.480669 2.484674 3.882902 3.668359 3.917359 2.836346 4.871539 4.780683 6.421297 3.496159 4.963019 7.190131 0.000000 2.698145 5.379632 2.404291 2.495407 1.485642 4.785055 3.592506 3.974969 2.697682 4.966404 4.929797 6.948393 2.562947 4.374712 6.451836 1.574577 0.000000 3.632905 3.569793 1.501861 2.494485 3.382046 2.500392 4.966439 4.411975 3.207456 3.504482 3.816117 5.015020 3.416073 4.971163 7.030006 1.550205 2.503540 0.000000 3.791555 4.379309 1.478593 3.613086 2.423520 4.246925 4.976463 4.691003 2.797047 3.699293 3.943340 5.942094 1.471543 3.777953 5.590941 2.501562 1.543536 2.469893 0.000000 5.028581 2.819437 2.514987 3.617410 4.766179 1.477939 6.178248 5.874046 3.086187 3.494124 3.028014 4.098479 3.883102 4.717474 6.726549 2.570407 3.623677 1.537501 3.469649 0.000000 6.162494 4.608665 3.276257 6.044813 4.584078 5.322150 7.202076 6.977650 3.600520 3.866086 3.650313 5.931727 1.387827 2.805528 3.666122 4.795140 3.769039 4.522695 2.462578 4.958122 0.000000 5.717353 4.378769 3.257818 5.053729 4.408359 4.523147 6.463221 6.930755 1.271001 4.474510 3.032425 5.773348 1.461779 1.374357 3.594793 3.610484 3.038643 3.702075 2.544613 3.686618 2.472720 0.000000 7.442380 5.062843 4.468284 7.222044 5.845787 6.021563 8.378392 8.328185 4.109729 4.575744 3.806678 6.177605 2.407355 2.461105 2.447449 5.884796 4.924095 5.605742 3.737602 5.755425 1.374845 2.842212 0.000000 7.798204 5.165996 4.923956 7.333558 6.280954 5.999041 8.571978 8.877585 3.556394 5.144855 3.582775 6.222450 2.750638 1.352156 1.370996 5.905711 5.125354 5.752952 4.220231 5.607726 2.405921 2.370112 1.449182 0.000000 3.470584 5.192981 3.226145 2.083038 3.300807 4.066996 4.050946 4.822060 2.431243 5.438346 4.818374 6.609919 3.827435 4.752533 7.059130 1.096976 2.209940 2.220204 3.194990 2.602628 5.203416 3.504304 6.116053 5.872200 0.000000 3.342334 5.991503 3.313934 3.148038 2.109211 5.461223 3.753845 4.767560 2.390293 5.725370 5.249148 7.547241 2.684897 4.004724 6.095850 2.238423 1.097412 3.362303 2.227384 4.201301 3.904282 2.794224 4.863018 4.852682 2.387456 0.000000 3.537218 3.957802 2.087068 2.489233 3.706608 2.735064 5.014576 3.955457 4.302860 3.751126 4.597318 5.250207 4.354229 6.044921 8.043802 2.196522 3.225963 1.103179 3.234564 2.182329 5.343224 4.782368 6.492781 6.759794 2.968096 4.192821 0.000000 3.852909 5.022162 2.075433 4.129972 2.367274 5.038613 5.094683 4.489236 3.834438 4.001869 4.723263 6.532720 2.086746 4.505377 6.034494 3.310507 2.165567 3.267022 1.102669 4.421447 2.525400 3.418033 3.892195 4.685232 4.133870 2.843984 3.786672 0.000000 5.441695 2.950728 2.812504 4.088628 4.908019 2.142436 6.426502 6.479569 2.219601 3.760386 2.504227 4.250082 3.389827 3.755219 5.804091 2.793817 3.556546 2.187675 3.372054 1.103263 4.497944 2.844624 5.113289 4.750241 2.546750 3.875947 3.101373 4.428064 0.000000 5.185407 3.663373 3.452461 3.565961 5.248068 2.050757 6.184188 6.031205 3.690149 4.476897 3.961061 4.712829 4.856197 5.536156 7.609708 2.841433 4.194501 2.157454 4.358760 1.104440 6.005467 4.521379 6.790699 6.538910 2.641628 4.710067 2.488909 5.308525 1.806246 0.000000 6.070715 4.915286 3.320427 6.185151 4.510951 5.649498 7.228107 6.663388 4.453187 3.813826 4.298949 6.207891 2.118789 3.898015 4.597265 5.100170 4.013512 4.740030 2.610548 5.400917 1.093933 3.444448 2.163671 3.425945 5.698680 4.338308 5.385041 2.223671 5.138878 6.459697 0.000000 2.301920 9.311594 6.250165 3.467583 3.482147 8.218640 0.992242 2.820063 6.781361 8.814210 9.246889 10.783412 7.006313 8.699340 10.771109 4.576718 4.508145 5.785369 5.819432 7.037718 8.033859 7.425166 9.238582 9.496167 4.997122 4.705028 5.703980 5.823627 7.353488 7.005009 7.976285 0.000000 8.287180 5.673581 5.280484 8.174804 6.662225 6.814763 9.260644 9.064120 5.200207 5.046092 4.541211 6.631972 3.398061 3.448970 2.741209 6.877945 5.870523 6.521520 4.609311 6.694512 2.147802 3.932906 1.091184 2.233484 7.169541 5.847825 7.339903 4.575632 6.103935 7.755388 2.511997 10.082872 0.000000 9.833035 6.570907 6.854730 9.425307 8.256579 7.696903 10.586723 10.859574 5.586137 6.563450 5.034580 7.290680 4.751348 3.259531 1.016669 7.998186 7.182443 7.765138 6.204184 7.515588 4.027136 4.451745 2.671960 2.095789 7.947942 6.875547 8.736417 6.510811 6.648971 8.445402 4.802696 11.493000 2.540309 0.000000 9.512705 6.410639 6.748772 8.880857 8.065221 7.255096 10.112649 10.709607 4.719916 6.770532 4.697608 7.175794 4.674345 2.476310 1.019456 7.429729 6.815487 7.347217 6.121209 6.891626 4.461169 3.849339 3.360510 2.056826 7.148692 6.364840 8.397319 6.687162 5.887079 7.674677 5.459594 11.066195 3.753596 1.763070 0.000000 5.534754 2.267415 1.666105 4.988948 4.736817 2.742326 7.067335 5.903096 4.336800 1.019722 2.881783 3.622805 3.162447 4.840528 6.181331 4.008615 4.021074 2.728500 2.778575 3.096405 3.415272 3.985333 4.376878 4.992741 4.683071 4.843642 3.016705 3.070639 3.412622 4.111475 3.315591 7.819451 4.965670 6.626889 6.770560 0.000000 7.922882 2.342425 4.341008 6.809749 7.006160 3.242629 9.009072 8.834920 3.765645 3.521220 0.990576 2.970348 4.030682 3.357682 4.332004 5.427604 5.653934 4.558469 4.792815 3.535929 4.365912 3.451076 4.274374 3.755056 5.290443 5.849295 5.356976 5.623755 2.871372 4.302456 5.115732 9.946613 4.974984 4.974174 4.422370 3.853305 0.000000 C9H13N3O10P2 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 0 372.0579219999999 AuxInfo=1/0/N:23,21,20,18,24,16,17,19,22,15,14,13,9,10,11,12,7,8,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,5.3,9.3,11.2,13.1,16.1,18.1,23.4,24.4/rA:37P4P4OOOOOO1O1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;s1;;s2;s2;s2;;;;s4;s5s16;s3s16;s3s13s17;s6s18;s13;s9s13s14;s21;s14s15s23;s16;s17;s18;s19;s20;s20;s21;s7;s23;s15;s15;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3056845 0.1472994 0.1150555 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= 15931 NPrTT= 80741 LenC2= 13428 LenP2D= 41474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.67D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1947.19307045325 -1946.31550635638 0.877564096867 -1947.39238573124 -1.076879374861 -1947.89838296380 -0.505997232560 -1948.07175864413 -0.173375680326 -1948.10094705915 -0.029188415027 -1948.11403386834 -0.013086809184 -1948.11542773008 -0.001393861745 -1948.11582849597 -0.000400765892 -1948.11584488702 -0.000016391043 -1948.11585127630 -0.000006389286 -1948.11593431492 -0.000083038618 -1948.11593265674 0.000001658175 -1948.11593527491 -0.000002618163 -1948.11593640876 -0.000001133849 -1948.11593653149 -0.000000122729 -1948.11593653497 -0.000000003485 -1948.11593653609 -0.000000001123 -1948.11593653616 -0.000000000069 -1948.11593653620 -0.000000000032 -1948.11593654 20 1.940565966190e+03 -1.000546875326e+04 3.409644209877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652528 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= 750000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.29D+02 8.42D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.54D+02 2.28D+00. 111 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.74D-01 1.01D-01. 111 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 5.41D-04 2.40D-03. 107 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.49D-07 3.20D-05. 20 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.06D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.13D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 9.90D-15 Solved reduced A of dimension 574 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.454 28.573 170.122 0.012 -0.768 159.463 444.453 70.378 307.468 -3.644 0.903 354.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6195.700S 2017-10-18T17:09:59.000+02:00 -76.54955 -76.52592 -18.83031 -18.82848 -18.82806 -18.82603 -18.80408 -18.80057 -18.78530 -18.78307 -18.75709 -18.75217 -14.09339 -14.05700 -14.01434 -10.04931 -10.04455 -10.02937 -10.01564 -10.00911 -9.99894 -9.99537 -9.97269 -9.94891 -6.51858 -6.49430 -4.73504 -4.73470 -4.73445 -4.71084 -4.71046 -4.71018 -1.03249 -1.00862 -0.99060 -0.98281 -0.97491 -0.95741 -0.93960 -0.93381 -0.92378 -0.91639 -0.90380 -0.88754 -0.83836 -0.76089 -0.75519 -0.72678 -0.66527 -0.63955 -0.62810 -0.60979 -0.59748 -0.59320 -0.56947 -0.54847 -0.53548 -0.51933 -0.51498 -0.49902 -0.49601 -0.48384 -0.47694 -0.47124 -0.45703 -0.45015 -0.44040 -0.42887 -0.42417 -0.41817 -0.41504 -0.41092 -0.38835 -0.38759 -0.37943 -0.37594 -0.36633 -0.36384 -0.34482 -0.33916 -0.33799 -0.33496 -0.32922 -0.31967 -0.31384 -0.30017 -0.29894 -0.29307 -0.28654 -0.27574 -0.27138 -0.26937 -0.25980 -0.24836 -0.24700 -0.24515 -0.24363 -0.24093 -0.23371 -0.10103 -0.09683 -0.06627 -0.06028 -0.03161 -0.01155 -0.00067 0.00547 0.01989 0.02654 0.03032 0.03502 0.03937 0.05409 0.05861 0.06126 0.07147 0.07629 0.08207 0.08545 0.08739 0.09517 0.09659 0.10621 0.11572 0.11987 0.12288 0.12869 0.14822 0.15239 0.16671 0.17735 0.18293 0.19591 0.20448 0.20997 0.22415 0.23093 0.23964 0.24772 0.25628 0.26495 0.27968 0.28372 0.29335 0.29922 0.31185 0.31728 0.31966 0.32587 0.33538 0.34228 0.35122 0.35253 0.35392 0.36293 0.36844 0.37181 0.37795 0.38167 0.38939 0.39987 0.40847 0.41036 0.42167 0.42875 0.43665 0.44177 0.46674 0.47609 0.47952 0.49356 0.49740 0.50716 0.52077 0.53292 0.54103 0.54926 0.55391 0.57082 0.58586 0.60034 0.60218 0.60435 0.62200 0.64618 0.65772 0.66327 0.66706 0.67664 0.67846 0.71082 0.72983 0.73369 0.73869 0.75412 0.76291 0.77787 0.78048 0.80240 0.80791 0.81089 0.82281 0.82831 0.83574 0.84294 0.84885 0.85719 0.86836 0.88067 0.88925 0.89305 0.91281 0.91738 0.92516 0.94934 0.95442 0.97289 0.97655 0.99785 1.00425 1.01465 1.02760 1.03895 1.04746 1.06667 1.07681 1.09311 1.10121 1.14842 1.15116 1.16137 1.22377 1.24151 1.26152 1.28396 1.31503 1.36183 1.38469 1.41403 1.42795 1.50820 1.52456 1.53446 1.54950 1.58902 1.67861 1.72291 1.74556 1.78953 1.82186 4.55533 4.58095 4.59249 4.61146 4.67951 4.70168 6.12610 6.14318 22.29659 22.39002 22.41708 22.47627 22.48276 22.53931 22.58739 22.60773 22.64968 31.43521 31.46223 31.54494 41.38154 41.38906 41.43694 41.44844 41.46825 41.49188 41.49478 41.52865 41.56450 41.57509 166.46757 166.48460 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 P P O O O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H 1.350882 1.380662 -0.360560 -0.487302 -0.496122 -0.491039 -0.636990 -0.556086 -0.301376 -0.680327 -0.695303 -0.589758 -0.178955 -0.050123 -0.617764 -0.129887 -0.151936 -0.004773 -0.058453 -0.348909 -0.016039 0.122157 -0.342211 0.202692 0.317554 0.320831 0.283853 0.277686 0.286990 0.242265 0.256726 0.403612 0.239184 0.329384 0.345695 0.434562 0.399176 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 P P O O O O O O O O O O N N N C C C C C C C C C 1.350882 1.380662 -0.360560 -0.487302 -0.496122 -0.491039 -0.233378 -0.556086 -0.301376 -0.245764 -0.296127 -0.589758 -0.178955 -0.050123 0.057315 0.187667 0.168895 0.279081 0.219233 0.180347 0.240687 0.122157 -0.103027 0.202692 0.00000 -7.71874702e-01 -3.60727697e+00 -1.06011437e-02 2.63454377e+02 2.85727701e+01 1.70121860e+02 1.15537770e-02 -7.68050483e-01 1.59463115e+02 -7.1414 -4.8365 -0.0020 -0.0018 -0.0018 2.9601 26.2171 33.4481 47.1054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1097 33.3558 47.1008 53.7602 55.0043 60.6781 93.9528 119.5618 127.7578 149.4416 154.7719 175.5660 186.6410 189.6155 210.5278 219.8659 237.9149 254.0536 275.7316 290.8293 296.3990 315.4686 334.0965 339.5582 343.4657 345.7682 354.9393 362.2659 375.0377 417.8661 440.2301 472.7414 487.6895 518.6703 537.7765 553.4269 567.2612 589.8519 591.7951 610.0314 627.8777 665.0596 681.7124 694.3798 714.5238 725.9185 742.8526 748.2354 751.5923 764.8693 780.0907 782.2826 802.7160 818.9535 863.0019 897.7497 926.5219 941.5449 944.9346 951.4583 978.2585 987.5594 1015.5050 1016.0539 1022.5822 1044.4709 1078.6853 1082.7710 1085.6813 1095.7962 1098.8288 1171.9233 1208.9896 1213.7877 1220.4339 1236.0607 1247.8040 1256.2696 1265.7066 1285.7766 1289.9143 1321.3980 1337.6100 1351.6074 1369.4422 1389.2621 1448.4631 1489.7044 1502.3389 1589.5978 1632.9690 1650.6767 3022.9530 3063.2587 3066.8427 3072.6765 3097.5710 3118.4867 3132.2845 3159.6587 3192.9613 3537.4251 3583.8907 3598.9637 3692.8396 9.3169 7.6897 7.7426 8.4404 5.8895 7.4168 8.9283 8.7965 8.5023 6.8849 7.0055 8.0056 5.1245 6.2741 6.1941 7.3357 3.0707 6.0589 4.4691 3.0160 1.8409 7.2117 4.6055 3.7081 2.6504 3.7212 6.8450 5.1729 4.3600 6.5910 3.7812 1.1592 4.5295 5.0101 6.0948 6.7689 9.3487 2.9173 1.7522 6.9234 9.7435 10.0541 9.6651 2.9161 6.4946 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