Gaussian 09 GINC-KIMIK2027 CBGUSER 000122620 EM64L-G09RevD.01 27-Aug-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 266.1487999999998 0 1 AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22213.inp" -scrdir="/scratch/" chk=000122620.chk nprocshared=4 mem=7GB #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 000122620 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 15 15 16 17 18 13 29 14 30 15 32 19 10 16 17 16 20 33 17 18 19 20 20 34 35 12 13 21 12 14 15 22 23 24 14 25 26 27 28 18 31 19 1.4128 0.9718 1.4213 0.9722 1.4174 0.9723 1.2251 1.458 1.352 1.376 1.3355 1.3936 1.0143 1.3224 1.3665 1.4005 1.3206 1.3718 1.0141 1.0142 1.5454 1.5492 1.0975 1.5353 1.5311 1.5209 1.0991 1.0955 1.0966 1.5304 1.0976 1.0949 1.0952 1.0944 1.3643 1.0811 1.4492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 10 10 16 16 16 20 17 19 20 20 34 5 5 5 12 12 13 12 12 12 14 14 15 10 10 10 11 11 23 1 1 1 10 10 14 2 2 2 11 11 13 3 3 3 11 11 27 5 5 6 5 5 7 7 7 16 4 4 8 6 6 8 1 2 3 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 32 16 17 17 20 33 33 18 20 34 35 35 12 13 21 13 21 21 14 15 22 15 22 22 11 23 24 23 24 24 10 14 25 14 25 25 11 13 26 13 26 26 11 27 28 27 28 28 6 18 18 7 31 31 16 19 19 8 18 18 8 9 9 108.1908 107.6107 107.1211 128.054 126.3276 105.6184 115.911 123.8783 120.2107 104.2624 121.2415 121.4623 121.1568 117.381 114.6886 116.6588 105.975 105.6121 106.7756 106.468 103.0968 112.5647 109.0766 114.6374 108.068 109.1176 104.8531 111.3849 111.3687 111.4427 110.7261 107.1359 115.2412 112.0527 107.2452 105.75 107.816 108.5186 110.6543 111.1565 108.1702 102.3685 113.2026 111.2625 108.7424 108.2725 109.0518 110.1335 112.489 108.0612 129.6011 107.0639 123.3349 112.4178 122.5631 125.0178 110.6375 128.9392 120.4232 123.8201 121.5203 114.6596 124.4297 113.3924 122.1779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 29 29 29 30 30 30 32 32 32 16 16 16 17 17 17 10 10 17 17 10 10 16 16 20 20 33 33 16 16 33 33 18 18 17 17 20 20 19 19 34 34 35 35 5 5 5 13 13 13 21 21 21 5 5 5 12 12 12 21 21 21 14 14 14 15 15 15 22 22 22 12 12 12 15 15 15 22 22 22 12 12 12 14 14 14 22 22 22 1 1 1 10 10 10 25 25 25 5 5 6 6 7 7 16 16 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 13 13 13 14 14 14 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 10 14 25 11 13 26 11 27 28 12 13 21 12 13 21 6 18 6 18 7 31 7 31 5 18 5 18 8 9 8 9 5 31 16 19 4 18 6 9 6 8 6 8 11 23 24 11 23 24 11 23 24 1 14 25 1 14 25 1 14 25 10 23 24 10 23 24 10 23 24 2 13 26 2 13 26 2 13 26 3 27 28 3 27 28 3 27 28 2 11 26 2 11 26 2 11 26 7 19 7 19 4 8 4 8 77.9344 -43.0471 -162.031 75.8501 -171.1122 -48.6817 -179.1784 -59.5206 57.8306 -117.6829 118.1072 -0.1652 62.3586 -61.8513 179.8763 0.0855 -179.9475 -179.9492 0.0178 179.9305 -0.4769 -0.0356 179.557 179.9725 0.0103 -0.0291 -179.9914 -0.009 179.9369 179.9926 -0.0615 0.0373 -179.5435 -0.0251 179.9563 -179.9526 -0.0048 0.0066 -179.9347 0.0569 -179.9958 -179.9869 -0.0397 -144.3318 95.0029 -24.535 -14.4512 -135.1165 105.3457 98.6065 -22.0588 -141.5967 -7.849 116.5009 -127.5698 -136.5725 -12.2226 103.7067 110.1553 -125.4949 -9.5655 35.7294 156.3564 -84.4956 159.7964 -79.5765 39.5715 -78.9404 41.6866 160.8346 75.4128 -43.1117 -162.9746 -47.2798 -165.8042 74.3328 -169.1918 72.2838 -47.5792 179.529 61.037 -59.571 -63.0494 178.4585 57.8506 58.2892 -60.2028 179.1892 42.2817 160.4506 -78.3419 -84.0378 34.1311 155.3386 160.5122 -81.3189 39.8886 0.0042 -179.979 179.9738 -0.0094 -0.0246 -179.9738 179.9552 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9891 LenP2D= 32308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00447 0.00585 0.00921 0.01272 0.01303 0.01547 0.01595 0.01792 0.01842 0.01995 0.02095 0.02101 0.02117 0.02198 0.02283 0.02469 0.02704 0.02856 0.03297 0.04042 0.04389 0.04717 0.04781 0.04898 0.05175 0.05234 0.05528 0.05611 0.05818 0.06165 0.06575 0.06759 0.06930 0.07147 0.07400 0.07869 0.08472 0.11485 0.12671 0.13364 0.14461 0.14655 0.14816 0.15929 0.16058 0.16439 0.17748 0.17995 0.19354 0.20472 0.21514 0.22814 0.23896 0.24501 0.24703 0.24906 0.24998 0.25077 0.25336 0.26837 0.27215 0.27863 0.29679 0.30604 0.33745 0.33880 0.33980 0.34125 0.34177 0.34237 0.34393 0.34602 0.35883 0.37087 0.37482 0.38392 0.40016 0.41131 0.42305 0.43881 0.44387 0.45070 0.45256 0.45388 0.46056 0.46635 0.46972 0.48877 0.50680 0.52437 0.52956 0.54369 0.55289 0.55953 0.59738 0.61060 0.71089 0.92039 RFO step: Lambda=-7.08371954D-07. 1 2 3 0.00178314 0.00000225 0.00000000 0.00000372 0.00000323 0.00000323 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 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 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 D104 D105 2.74543 1.91510 2.76865 1.90805 2.81883 1.86786 2.38386 2.81807 2.64442 2.70082 2.61529 2.66428 1.97180 2.52419 2.66269 2.71504 2.50763 2.61624 1.92076 1.92169 2.93524 2.98172 2.09264 2.94521 2.95586 2.91053 2.08720 2.08967 2.08191 2.98026 2.08899 2.08918 2.09116 2.08744 2.65349 2.05117 2.79473 1.81682 1.89067 1.92916 2.21443 2.20443 1.81547 2.00662 2.03296 2.18266 1.83885 2.13595 2.14173 2.02838 2.09993 1.97182 2.03787 1.86392 1.75381 1.93005 1.90499 1.80640 1.97326 1.92872 1.96823 1.92131 1.86669 1.86419 1.87069 1.98783 1.89731 1.98792 1.85131 2.04272 1.90837 1.87788 1.87031 1.85222 1.90913 2.00770 1.84967 1.89385 1.85819 1.92871 1.92329 1.84945 1.91502 1.90925 1.91974 1.95679 1.91251 2.24389 1.88715 2.15211 1.97370 2.14070 2.16878 1.90922 2.27485 2.09908 2.11780 2.18140 1.98395 2.18688 2.01147 2.08477 1.90115 -0.22852 -2.30035 0.51061 2.55842 -1.65950 -3.01744 -0.94559 1.15296 3.08655 1.06547 -1.07093 -0.43967 -2.46074 1.68604 -0.28518 2.84681 -3.10983 0.02215 -2.85467 0.28297 -0.02759 3.11005 3.11131 -0.01936 -0.37882 2.77370 0.00779 3.13726 -2.75109 0.37838 0.02098 -3.11658 -0.00593 3.12715 3.08498 -0.06499 0.03755 -3.09145 0.19705 -2.95590 -3.11788 0.01235 -1.48759 2.76459 0.72262 0.69687 -1.33413 2.90708 2.70755 0.67655 -1.36542 -0.52842 1.62089 -2.62376 -2.66722 -0.51792 1.52062 1.58650 -2.54739 -0.50885 -0.60919 1.40402 -2.81935 1.52589 -2.74409 -0.68427 -2.66568 -0.65247 1.40735 2.30265 0.25967 -1.82887 0.16423 -1.87875 2.31590 -1.91888 2.32132 0.23278 -3.07887 1.13559 -0.99708 -1.03700 -3.10573 1.04479 1.07748 -0.99124 -3.12391 0.24987 2.39538 -1.79576 -1.98031 0.16520 2.25725 2.30217 -1.83550 0.25655 -0.01104 3.13807 3.12156 -0.01252 0.05312 -3.07973 -3.09777 0.05256 -0.00017 -0.00020 0.00004 -0.00006 0.00003 0.00002 -0.00009 -0.00003 0.00006 0.00000 -0.00012 0.00006 -0.00019 -0.00008 0.00006 -0.00002 -0.00013 -0.00004 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00004 0.00010 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00017 -0.00004 -0.00005 0.00003 -0.00004 0.00001 0.00004 0.00003 -0.00008 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00004 0.00001 0.00000 0.00004 0.00008 0.00006 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00001 -0.00001 0.00005 -0.00004 0.00006 0.00003 -0.00008 -0.00011 -0.00015 0.00026 0.00041 0.00052 0.00057 0.00305 0.00319 0.00300 -0.00033 -0.00030 -0.00020 0.00056 0.00089 0.00096 0.00181 0.00214 0.00220 0.00075 -0.00015 -0.00032 -0.00123 0.00060 -0.00062 0.00156 0.00034 -0.00044 0.00060 -0.00304 -0.00200 -0.00018 -0.00026 0.00255 0.00247 -0.00121 0.00004 0.00037 0.00120 -0.00102 -0.00053 0.00019 0.00028 -0.00030 -0.00038 0.00045 0.00038 0.00007 -0.00008 -0.00035 -0.00035 -0.00050 -0.00077 -0.00020 -0.00035 -0.00061 0.00005 -0.00021 -0.00018 0.00057 0.00031 0.00035 0.00009 -0.00017 -0.00013 0.00018 0.00030 0.00039 0.00015 0.00026 0.00036 0.00011 0.00023 0.00033 0.00014 0.00007 0.00000 -0.00025 -0.00032 -0.00040 0.00010 0.00003 -0.00005 -0.00101 -0.00104 -0.00124 -0.00084 -0.00087 -0.00107 -0.00101 -0.00105 -0.00125 -0.00054 -0.00042 -0.00021 -0.00039 -0.00026 -0.00006 -0.00047 -0.00035 -0.00015 0.00059 -0.00015 -0.00026 -0.00100 0.00050 -0.00001 0.00141 0.00090 -0.00012 -0.00035 0.00043 -0.00026 -0.00011 0.00002 -0.00011 -0.00014 0.00004 -0.00013 -0.00006 0.00024 -0.00032 -0.00004 0.00011 -0.00005 -0.00023 -0.00002 0.00002 -0.00002 -0.00011 0.00001 -0.00006 0.00002 -0.00001 0.00023 0.00003 0.00005 0.00002 -0.00062 -0.00002 -0.00015 -0.00002 -0.00009 -0.00013 0.00005 0.00000 -0.00048 -0.00015 -0.00033 -0.00003 0.00033 0.00015 -0.00009 -0.00009 -0.00068 0.00006 0.00017 -0.00011 0.00012 -0.00006 -0.00043 -0.00031 0.00029 0.00009 0.00044 -0.00004 0.00021 0.00038 -0.00016 -0.00029 0.00002 -0.00017 0.00019 0.00014 -0.00010 0.00012 -0.00043 0.00011 -0.00010 0.00017 -0.00011 0.00008 -0.00006 0.00003 -0.00015 0.00022 -0.00029 0.00012 0.00010 0.00001 -0.00020 0.00008 -0.00004 0.00010 0.00001 0.00006 -0.00005 -0.00006 0.00011 -0.00008 0.00007 0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00006 -0.00010 -0.00010 -0.00017 0.00027 -0.00010 -0.00027 -0.00034 0.00549 0.00571 0.00570 0.00016 0.00020 0.00029 0.00056 0.00100 0.00104 0.00230 0.00274 0.00278 0.00120 0.00026 -0.00028 -0.00121 0.00033 -0.00120 0.00171 0.00018 -0.00052 0.00054 -0.00302 -0.00196 -0.00016 -0.00030 0.00243 0.00229 -0.00146 0.00010 0.00062 0.00123 -0.00117 -0.00062 0.00025 0.00040 0.00070 0.00056 0.00037 0.00024 -0.00024 -0.00055 -0.00072 -0.00079 -0.00110 -0.00127 -0.00063 -0.00093 -0.00111 -0.00107 -0.00086 -0.00081 -0.00043 -0.00021 -0.00017 -0.00095 -0.00073 -0.00069 0.00141 0.00173 0.00169 0.00141 0.00173 0.00169 0.00134 0.00167 0.00163 -0.00118 -0.00146 -0.00161 -0.00163 -0.00190 -0.00205 -0.00124 -0.00152 -0.00167 -0.00105 -0.00108 -0.00123 -0.00072 -0.00074 -0.00089 -0.00097 -0.00100 -0.00115 0.00108 0.00108 0.00129 0.00104 0.00105 0.00125 0.00105 0.00106 0.00127 0.00042 -0.00011 -0.00045 -0.00099 0.00087 0.00030 0.00153 0.00096 2.74532 1.91475 2.76909 1.90779 2.81872 1.86789 2.38375 2.81793 2.64446 2.70070 2.61524 2.66453 1.97148 2.52416 2.66281 2.71499 2.50741 2.61622 1.92078 1.92167 2.93513 2.98174 2.09257 2.94523 2.95585 2.91076 2.08723 2.08971 2.08193 2.97964 2.08897 2.08902 2.09114 2.08735 2.65336 2.05122 2.79473 1.81634 1.89051 1.92883 2.21440 2.20476 1.81562 2.00653 2.03287 2.18198 1.83891 2.13611 2.14162 2.02850 2.09986 1.97139 2.03756 1.86421 1.75390 1.93049 1.90495 1.80661 1.97364 1.92856 1.96794 1.92134 1.86653 1.86437 1.87083 1.98773 1.89743 1.98749 1.85142 2.04261 1.90854 1.87777 1.87039 1.85216 1.90916 2.00754 1.84989 1.89355 1.85831 1.92882 1.92331 1.84925 1.91509 1.90920 1.91985 1.95680 1.91257 2.24384 1.88708 2.15222 1.97361 2.14077 2.16879 1.90921 2.27488 2.09906 2.11784 2.18146 1.98385 2.18678 2.01130 2.08504 1.90104 -0.22879 -2.30069 0.51610 2.56413 -1.65380 -3.01729 -0.94539 1.15324 3.08711 1.06647 -1.06989 -0.43736 -2.45800 1.68882 -0.28398 2.84707 -3.11011 0.02094 -2.85434 0.28177 -0.02588 3.11023 3.11079 -0.01882 -0.38183 2.77175 0.00763 3.13696 -2.74866 0.38067 0.01952 -3.11648 -0.00530 3.12838 3.08381 -0.06561 0.03779 -3.09106 0.19775 -2.95534 -3.11750 0.01259 -1.48784 2.76405 0.72190 0.69607 -1.33523 2.90581 2.70692 0.67562 -1.36653 -0.52949 1.62003 -2.62457 -2.66765 -0.51814 1.52045 1.58555 -2.54812 -0.50954 -0.60778 1.40575 -2.81765 1.52730 -2.74235 -0.68257 -2.66434 -0.65081 1.40897 2.30147 0.25821 -1.83047 0.16261 -1.88065 2.31385 -1.92012 2.31980 0.23112 -3.07992 1.13451 -0.99831 -1.03772 -3.10647 1.04389 1.07651 -0.99224 -3.12506 0.25094 2.39646 -1.79447 -1.97927 0.16625 2.25850 2.30323 -1.83444 0.25782 -0.01062 3.13795 3.12111 -0.01350 0.05399 -3.07944 -3.09624 0.05352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000040 0.008369 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239065e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 15 15 16 17 18 13 29 14 30 15 32 19 10 16 17 16 20 33 17 18 19 20 20 34 35 12 13 21 12 14 15 22 23 24 14 25 26 27 28 18 31 19 1.4528 1.0134 1.4651 1.0097 1.4917 0.9884 1.2615 1.4913 1.3994 1.4292 1.384 1.4099 1.0434 1.3357 1.409 1.4367 1.327 1.3845 1.0164 1.0169 1.5533 1.5779 1.1074 1.5585 1.5642 1.5402 1.1045 1.1058 1.1017 1.5771 1.1054 1.1055 1.1066 1.1046 1.4042 1.0854 1.4789 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 13 14 15 10 10 16 16 16 20 17 19 20 20 34 5 5 5 12 12 13 12 12 12 14 14 15 10 10 10 11 11 23 1 1 1 10 10 14 2 2 2 11 11 13 3 3 3 11 11 27 5 5 6 5 5 7 7 7 16 4 4 8 6 6 8 1 2 3 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 32 16 17 17 20 33 33 18 20 34 35 35 12 13 21 13 21 21 14 15 22 15 22 22 11 23 24 23 24 24 10 14 25 14 25 25 11 13 26 13 26 26 11 27 28 27 28 28 6 18 18 7 31 31 16 19 19 8 18 18 8 9 9 104.0964 108.3271 110.5328 126.8773 126.3043 104.0189 114.971 116.4802 125.0574 105.3584 122.3807 122.7121 116.2174 120.3169 112.9772 116.7614 106.795 100.4862 110.5839 109.1479 103.4991 113.0593 110.5076 112.7712 110.0832 106.9536 106.81 107.1824 113.894 108.7079 113.8997 106.0722 117.039 109.3415 107.5946 107.1607 106.1242 109.3849 115.0325 105.9783 108.5095 106.4664 110.5071 110.1965 105.9659 109.7224 109.3919 109.9933 112.1158 109.579 128.5654 108.1255 123.3067 113.0844 122.6529 124.2622 109.3903 130.3395 120.2685 121.341 124.9851 113.672 125.2989 115.249 119.4486 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001 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 D104 29 29 29 30 30 30 32 32 32 16 16 16 17 17 17 10 10 17 17 10 10 16 16 20 20 33 33 16 16 33 33 18 18 17 17 20 20 19 19 34 34 35 35 5 5 5 13 13 13 21 21 21 5 5 5 12 12 12 21 21 21 14 14 14 15 15 15 22 22 22 12 12 12 15 15 15 22 22 22 12 12 12 14 14 14 22 22 22 1 1 1 10 10 10 25 25 25 5 5 6 6 7 7 16 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 13 13 13 14 14 14 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 10 14 25 11 13 26 11 27 28 12 13 21 12 13 21 6 18 6 18 7 31 7 31 5 18 5 18 8 9 8 9 5 31 16 19 4 18 6 9 6 8 6 8 11 23 24 11 23 24 11 23 24 1 14 25 1 14 25 1 14 25 10 23 24 10 23 24 10 23 24 2 13 26 2 13 26 2 13 26 3 27 28 3 27 28 3 27 28 2 11 26 2 11 26 2 11 26 7 19 7 19 4 8 4 108.9276 -13.093 -131.8005 29.2557 146.5867 -95.0823 -172.8868 -54.1782 66.0595 176.8463 61.0471 -61.3599 -25.191 -140.9902 96.6029 -16.3393 163.1101 -178.1802 1.2693 -163.5605 16.2131 -1.5807 178.1929 178.2647 -1.1093 -21.7045 158.9216 0.4466 179.7519 -157.6258 21.6795 1.2022 -178.5671 -0.3396 179.1726 176.7564 -3.7239 2.1512 -177.1272 11.2904 -169.3608 -178.6411 0.7078 -85.2328 158.3995 41.4033 39.9275 -76.4402 166.5636 155.1312 38.7635 -78.2327 -30.276 92.8699 -150.3303 -152.8207 -29.6748 87.125 90.8995 -145.9546 -29.1548 -34.9038 80.4444 -161.5366 87.4271 -157.2247 -39.2057 -152.7323 -37.384 80.635 131.9324 14.8779 -104.7864 9.4098 -107.6447 132.691 -109.9436 133.0019 13.3376 -176.4061 65.0646 -57.1284 -59.4157 -177.945 59.8619 61.7353 -56.794 -178.987 14.3163 137.245 -102.8893 -113.4635 9.4652 129.3309 131.9048 -105.1665 14.6992 -0.6326 179.7979 178.8523 -0.7172 3.0435 -176.4557 -177.4892 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1487999999998 AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743745 0.000000 5.415862 3.368597 0.000000 6.467966 7.662404 10.327911 0.000000 2.811506 3.688011 5.968316 4.518753 0.000000 4.480161 5.998112 7.832179 4.060001 2.431724 0.000000 4.090992 4.760290 7.550462 2.948629 2.242741 3.519928 0.000000 6.138827 7.693677 9.922729 2.317762 4.060462 2.401489 3.717729 0.000000 6.556107 8.288489 9.927339 4.672899 4.737135 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AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486086 0.000000 4.784189 2.601178 0.000000 6.498423 7.535843 8.083947 0.000000 2.989697 3.817250 4.577768 4.702048 0.000000 2.645400 4.598416 6.259845 4.172428 2.507632 0.000000 5.045198 5.573979 5.633073 3.115054 2.307360 3.620131 0.000000 4.960131 6.574855 7.859822 2.353921 4.151141 2.431211 3.809736 0.000000 4.242453 6.350395 8.290780 4.694103 4.858175 2.360011 5.520453 2.341802 0.000000 2.585445 3.454046 4.475161 6.125942 1.491257 3.175448 3.718753 5.281420 5.447048 0.000000 3.661562 2.555885 2.420975 7.691791 3.233951 5.182179 4.947834 7.176595 7.412733 2.498374 0.000000 3.725451 3.638621 3.844027 7.156916 2.538680 4.673609 4.331306 6.650801 6.977381 1.553265 1.558540 0.000000 1.452821 2.430193 4.241512 6.957702 2.613904 3.372232 4.895431 5.733693 5.344706 1.577861 2.516406 2.407150 0.000000 2.472971 1.465109 2.926547 7.773928 3.407926 4.615945 5.454629 6.819710 6.601983 2.538756 1.564172 2.452306 1.577087 0.000000 4.292487 2.790889 1.491660 7.140261 3.344576 5.389849 4.417851 7.000223 7.606739 3.293521 1.540189 2.584890 3.521994 2.585290 0.000000 3.070605 4.424465 5.538080 3.675772 1.399368 1.383953 2.295827 2.766252 3.600608 2.585864 4.482497 3.888800 3.310850 4.329317 4.481774 0.000000 4.352669 4.697080 4.707844 4.356989 1.429214 3.591202 1.335745 4.559441 5.816219 2.605821 3.696844 3.009427 3.888848 4.344410 3.354806 2.229316 0.000000 4.406263 5.432986 6.092185 2.432668 2.269913 2.453819 1.409037 2.440818 4.136170 3.702606 5.343647 4.751056 4.618740 5.450204 5.006808 1.404168 2.183251 0.000000 5.282578 6.505110 7.322286 1.261485 3.671456 2.912114 2.621136 1.436735 3.682336 5.033629 6.743133 6.192477 5.780398 6.692784 6.360726 2.500465 3.637654 1.478908 0.000000 3.861514 5.765876 7.396725 3.561937 3.709104 1.409877 4.141427 1.326983 1.384454 4.553733 6.530431 6.034428 4.755980 5.957082 6.586375 2.355953 4.515924 2.752292 2.422218 0.000000 3.095050 4.429855 5.556811 6.300097 2.098679 3.270395 4.103491 5.332469 5.370176 1.107375 3.440214 2.201902 2.205032 3.430475 4.345598 2.875258 3.129415 3.976592 5.195819 4.567566 0.000000 4.559540 3.216926 2.627251 8.752467 4.288924 6.249590 5.924498 8.276791 8.458612 3.427839 1.104500 2.203428 3.349300 2.202961 2.141074 5.569222 4.647028 6.411497 7.827526 7.612761 4.230733 0.000000 4.165312 4.232608 4.586652 8.055556 3.429287 5.309110 5.290881 7.406758 7.514541 2.156442 2.181150 1.105804 2.729652 2.841176 3.489275 4.694035 3.988621 5.646150 7.053381 6.689351 2.373270 2.395006 0.000000 4.634445 4.483529 4.174604 6.982995 2.736754 5.130927 3.972765 6.824561 7.476431 2.238889 2.243671 1.101699 3.419168 3.442523 2.759183 4.117246 2.663616 4.686067 6.157942 6.401063 2.714760 2.732473 1.763828 0.000000 2.074521 3.247008 5.079787 7.765856 3.448609 3.971331 5.754963 6.391856 5.729157 2.163442 3.139336 2.827734 1.105446 2.206018 4.395907 4.094082 4.724515 5.443867 6.558616 5.316061 2.309907 3.725542 2.705941 3.873310 0.000000 3.089266 2.096947 3.479196 8.838258 4.419355 5.476896 6.525530 7.768733 7.323905 3.348078 2.209177 3.087141 2.216600 1.105545 3.401984 5.326201 5.377903 6.505275 7.729453 6.816360 4.052970 2.343136 3.107678 4.113169 2.340860 0.000000 5.279578 3.889494 2.136276 7.423771 3.847192 6.126432 4.524465 7.576351 8.402910 3.865817 2.182248 2.876843 4.392776 3.539712 1.106594 5.060337 3.476280 5.382670 6.769064 7.291130 4.810323 2.452464 3.718597 2.639631 5.187421 4.259495 0.000000 3.898087 2.789770 2.130595 6.082318 2.652189 4.572573 3.512914 5.989618 6.748663 3.052366 2.207581 2.845634 3.410325 2.864684 1.104627 3.606025 2.619974 4.018274 5.319245 5.668809 4.118174 3.084691 3.898752 2.979233 4.428543 3.875407 1.806655 0.000000 1.013427 1.736229 4.151900 6.643276 3.323286 3.179134 5.190703 5.262311 4.694374 3.111108 3.548144 4.000463 1.963391 2.295300 3.927586 3.448111 4.527816 4.634971 5.496705 4.279315 3.848260 4.424614 4.564592 4.882699 2.755632 2.962128 4.992867 3.528764 0.000000 3.433435 1.009695 1.717079 7.776389 4.217189 5.293022 5.692933 7.085816 7.103919 4.002703 2.555846 3.891189 3.249207 2.023943 2.337877 4.923301 4.825858 5.747048 6.851707 6.417255 5.056922 3.068554 4.567566 4.575911 4.093992 2.597668 3.383001 2.491004 2.651559 0.000000 4.983979 4.939165 4.449462 5.258411 2.212428 4.598777 2.143564 5.637302 6.870010 2.927018 3.423679 2.742248 4.255167 4.432553 3.011948 3.270993 1.085432 3.235788 4.657686 5.588412 3.481218 4.200509 3.694074 2.063873 5.030203 5.392706 2.812089 2.567180 5.106471 4.917924 0.000000 5.515941 3.364183 0.988431 8.098136 5.080423 6.748019 5.762551 8.103430 8.724156 5.208110 3.299449 4.609541 5.091929 3.865346 2.058232 5.951558 4.996830 6.308525 7.463981 7.778108 6.299847 3.501988 5.424167 4.777224 5.990031 4.456073 2.388562 2.454030 4.822563 2.416150 4.711305 0.000000 1.731682 3.957588 5.942510 5.166530 2.752741 1.043430 4.352545 3.364440 2.658669 2.972890 4.812672 4.461882 2.695717 3.978732 5.211839 2.071678 4.056525 3.340750 3.912155 2.183232 3.137226 5.829674 4.994034 5.122282 3.217952 4.726086 6.066722 4.528228 2.384696 4.775135 4.956006 6.531057 0.000000 3.898936 6.172550 8.319873 5.613105 5.033651 2.577884 6.070222 3.270672 1.016423 5.344419 7.301299 6.879458 5.032261 6.345217 7.680008 3.946346 6.163574 4.747778 4.526777 2.114420 5.200488 8.293147 7.294629 7.495814 5.253128 6.942079 8.532697 6.925444 4.451250 7.017744 7.167128 8.846510 2.503015 0.000000 5.227541 7.254574 9.140871 4.738511 5.723148 3.273237 6.101339 2.498008 1.016913 6.411237 8.368576 7.934711 6.351792 7.579177 8.478884 4.397703 6.561338 4.692843 3.932786 2.048111 6.321172 9.426964 8.496307 8.383212 6.745412 8.313758 9.253048 7.572370 5.616158 7.970722 7.635826 9.514265 3.659282 1.763725 0.000000 0.5974877 0.2324540 0.1974718 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= 221 221 222 222 222 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10186 LenP2D= 33367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.14D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.09366472402 -1000.07828402759 1.015380696429 -1001.11090706408 -1.032623036486 -1001.51480790616 -0.403900842082 -1001.52732157629 -0.012513670126 -1001.53670415410 -0.009382577815 -1001.53789949937 -0.001195345269 -1001.53840940653 -0.000509907159 -1001.53854630493 -0.000136898402 -1001.53855627671 -0.000009971779 -1001.53856176779 -0.000005491077 -1001.53870494911 -0.000143181326 -1001.53870566186 -0.000000712751 -1001.53870549009 0.000000171774 -1001.53870579698 -0.000000306886 -1001.53870581224 -0.000000015260 -1001.53870581292 -0.000000000686 -1001.53870581297 -0.000000000045 -1001.53870581298 -0.000000000010 -1001.53870581301 -0.000000000030 -1001.53870581 20 9.987966896758e+02 -5.602953069758e+03 1.972382339023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41017823e+00 3.95015823e+00 -6.15523670e-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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012860579 0.005630652 0.022953020 -0.021878570 -0.025076922 -0.001699382 0.021715468 0.002913344 0.026753339 -0.040841960 -0.039843284 -0.008437734 0.036079991 0.014556516 0.003510550 -0.007951484 0.039649010 0.005485723 0.002864806 -0.028092450 -0.004471965 -0.010875561 0.025913755 0.003497443 -0.005673718 0.014891650 0.001687952 -0.009478323 0.014486256 -0.013003101 0.002908658 -0.000608612 -0.007018090 -0.001935794 0.002890467 -0.007293575 0.007123972 -0.009074899 0.002943561 0.016781063 0.027448238 0.004319665 -0.016460748 0.007088961 -0.008312865 0.012791164 -0.005259912 0.001709662 0.021750811 -0.027936305 -0.003073089 -0.027322813 -0.004488270 -0.002328043 0.023541553 0.007909098 0.002359966 -0.014030808 -0.004053768 -0.001064465 -0.004257762 0.005986986 0.001112945 0.004262092 0.005187709 0.000817607 -0.001800943 0.003329883 -0.004475962 -0.001543912 -0.005647545 -0.000518454 0.001358170 0.001043675 0.004384456 0.004433402 0.006757158 0.004784319 -0.007693843 0.005440339 -0.010147728 -0.010681830 -0.009915666 -0.004059438 0.002298254 -0.018977381 -0.004527035 0.011759340 -0.008575965 -0.001475784 0.005084834 -0.001185227 -0.000414895 0.017013905 -0.001976866 -0.004973447 0.005114359 0.003025635 0.001261416 0.000732866 0.002786918 0.000688314 -0.002326064 -0.006223178 -0.000974885 0.040841960 0.013239749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.58252460125 -1001.58255835831 -0.000033757053 -1001.58255713912 0.000001219189 -1001.58255900085 -0.000001861730 -1001.58255910271 -0.000000101862 -1001.58255915170 -0.000000048987 -1001.58255915507 -0.000000003374 -1001.58255915551 -0.000000000442 -1001.58255915556 -0.000000000049 -1001.58255915558 -0.000000000019 -1001.58255916 10 9.971539317557e+02 -5.666191781711e+03 2.005094015364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817641 -18.791437 -18.785433 -18.697466 -14.076315 -14.045075 -14.020100 -13.994538 -13.965178 -10.015662 -9.990402 -9.986904 -9.986683 -9.986577 -9.983874 -9.970497 -9.959734 -9.951101 -9.948206 -9.919124 -0.987076 -0.974397 -0.956883 -0.938657 -0.919997 -0.898806 -0.839340 -0.833110 -0.794168 -0.784774 -0.713930 -0.692436 -0.670417 -0.641181 -0.593134 -0.592178 -0.586668 -0.559482 -0.543903 -0.518546 -0.514308 -0.510374 -0.494638 -0.483739 -0.472909 -0.467510 -0.452108 -0.439077 -0.435457 -0.426782 -0.415537 -0.406339 -0.395804 -0.391438 -0.381363 -0.371163 -0.365855 -0.361862 -0.346410 -0.333264 -0.316928 -0.316300 -0.314345 -0.311956 -0.281215 -0.272898 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81764 -18.79144 -18.78543 -18.69747 -14.07631 -14.04508 -14.02010 -13.99454 -13.96518 -10.01566 -9.99040 -9.98690 -9.98668 -9.98658 -9.98387 -9.97050 -9.95973 -9.95110 -9.94821 -9.91912 -0.98708 -0.97440 -0.95688 -0.93866 -0.92000 -0.89881 -0.83934 -0.83311 -0.79417 -0.78477 -0.71393 -0.69244 -0.67042 -0.64118 -0.59313 -0.59218 -0.58667 -0.55948 -0.54390 -0.51855 -0.51431 -0.51037 -0.49464 -0.48374 -0.47291 -0.46751 -0.45211 -0.43908 -0.43546 -0.42678 -0.41554 -0.40634 -0.39580 -0.39144 -0.38136 -0.37116 -0.36586 -0.36186 -0.34641 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13224 0.85959 0.93096 0.92682 1.15841 1.17943 1.12967 0.43376 0.38257 0.39064 1.13223 0.85964 0.92897 0.91659 1.23177 1.04068 1.19668 0.49045 0.27938 0.45260 1.13231 0.85957 0.93637 0.92191 1.25175 1.03542 1.15936 0.48691 0.28339 0.43364 1.13254 0.85915 0.97638 0.85900 1.21281 1.02784 1.12830 0.37468 0.29237 0.36068 1.15923 0.83094 0.82645 0.73216 0.99892 1.03276 1.04002 0.17074 0.21357 0.22609 1.15909 0.83113 0.82389 0.73592 0.98848 1.12096 1.03011 0.12871 0.37995 0.23451 1.15987 0.83019 0.89517 0.77775 0.90097 0.99293 0.99620 -0.02792 0.25910 0.23128 1.15967 0.83045 0.87795 0.71609 1.10754 0.91650 0.93098 0.31538 0.09826 0.10952 1.15905 0.83138 0.81887 0.72985 1.02524 1.07205 1.05985 0.27285 0.31854 0.33271 1.17439 0.81409 0.73234 0.59392 0.85744 0.83096 0.89266 0.06130 0.12535 0.05464 1.17432 0.81409 0.72589 0.57417 0.92152 0.85605 0.84669 0.15154 0.00896 0.05142 1.17427 0.81415 0.71862 0.68769 0.84336 0.91631 0.90876 0.07739 0.20990 0.17381 1.17447 0.81400 0.73951 0.57035 0.80319 0.94265 0.79078 0.04140 0.18268 0.01609 1.17446 0.81407 0.73920 0.57097 0.90619 0.80136 0.82843 0.14174 0.06639 0.08705 1.17443 0.81417 0.74223 0.65900 0.88966 0.85988 0.82612 0.19098 0.11250 0.14239 1.17424 0.81409 0.76338 0.20635 0.83362 0.89402 0.87443 -0.04415 0.09404 0.04789 1.17436 0.81418 0.77218 0.43951 0.93020 0.82393 0.82937 0.13743 0.18190 0.16139 1.17425 0.81401 0.75082 0.44821 0.90936 0.86695 0.84716 0.02115 0.18705 0.16169 1.17451 0.81404 0.78779 0.27176 0.87260 0.81066 0.81351 0.21587 0.10131 0.13323 1.17443 0.81439 0.78239 0.18170 0.82919 0.84999 0.84962 0.19496 0.12614 0.06176 0.51562 0.20880 0.51566 0.21860 0.51222 0.24074 0.51348 0.24077 0.51841 0.24151 0.51943 0.24356 0.51544 0.26214 0.51287 0.21749 0.44532 0.14206 0.44652 0.14557 0.51614 0.22525 0.48027 0.14210 0.45631 0.15850 0.49310 0.19496 0.48486 0.16768 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.524089 -0.528996 -0.500639 -0.223746 -0.230883 -0.432775 -0.015536 -0.062345 -0.620385 -0.137086 -0.124636 -0.524254 -0.075116 -0.129856 -0.411370 0.342090 -0.264457 -0.180656 0.004716 0.135432 0.275578 0.265738 0.247032 0.245749 0.240081 0.237005 0.222412 0.269644 0.412615 0.407909 0.258610 0.377627 0.385190 0.311942 0.347457 0.00000 4.37480551e+00 2.54553374e+00 1.23627481e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1196 6.4701 3.1423 13.2432 -124.2476 -112.5032 -121.9114 -25.2450 -28.6932 -8.2337 -4.6936 7.0509 -2.3573 -25.2450 -28.6932 -8.2337 64.4960 -13.9205 81.0384 53.8532 53.2182 64.3343 -17.7166 18.5376 46.9652 9.4592 -5133.6221 -992.6148 -1377.5780 -572.8978 -392.0118 -368.4215 -273.6761 -181.8212 -264.2588 -917.9524 -981.6107 -427.7778 -92.0505 -88.2608 -170.5611 0 -1001.5825592 6.139E-9 7.331E-5 -3.4895441,5.2421559,-1.7526118,-18.7690384,-21.3326726,-6.1215386 C01 [X(C11H15N5O4)] 4.3748055 2.5455337 1.2362748 @ 0.000072427 -0.000087083 -0.000020794 0.000027483 -0.000097131 0.000023538 0.000025051 0.000002023 0.000037706 0.000060339 0.000046870 0.000054066 0.000006983 0.000111008 -0.000160084 0.000223444 0.000099474 -0.000118001 0.000064258 0.000103963 -0.000089437 0.000129937 0.000094740 0.000010158 0.000038217 -0.000006469 -0.000049736 -0.000033778 0.000112988 -0.000033587 -0.000020495 0.000026090 0.000034293 -0.000041913 0.000010302 0.000066504 0.000031680 -0.000132283 0.000157561 -0.000136482 0.000023979 -0.000057785 -0.000021306 -0.000046639 -0.000078761 -0.000048446 -0.000039073 0.000206462 -0.000003297 -0.000143903 0.000074350 -0.000019484 0.000049657 0.000080706 -0.000090150 -0.000051667 -0.000068479 -0.000196900 -0.000094840 0.000047152 0.000008887 -0.000001786 0.000041425 0.000016217 -0.000002409 -0.000007404 0.000013373 0.000024587 0.000007050 0.000018555 -0.000037532 -0.000001513 0.000004871 0.000000553 -0.000012191 -0.000027920 -0.000048549 -0.000001935 -0.000025649 -0.000020734 0.000018721 0.000027067 -0.000018067 -0.000011534 -0.000009258 0.000178034 -0.000120977 0.000043369 0.000083072 0.000059578 0.000017731 0.000018635 -0.000014672 -0.000005697 -0.000019004 -0.000035505 -0.000153746 -0.000139180 -0.000059318 -0.000008051 -0.000003034 0.000013318 0.000012683 0.000003407 0.000009123 266.1487999999998 AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000122620 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23548.inp" -scrdir="/scratch/" chk=000122620-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122620 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000120 0.098704 0.029156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.366144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.3613560155 230 540 230 74 74 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 35 35 35 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 0 266.1487999999998 AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486086 0.000000 4.784189 2.601179 0.000000 6.498422 7.535843 8.083946 0.000000 2.989697 3.817249 4.577768 4.702048 0.000000 2.645399 4.598415 6.259844 4.172428 2.507632 0.000000 5.045197 5.573979 5.633073 3.115054 2.307360 3.620131 0.000000 4.960130 6.574855 7.859822 2.353920 4.151140 2.431211 3.809735 0.000000 4.242452 6.350395 8.290780 4.694102 4.858175 2.360011 5.520452 2.341803 0.000000 2.585445 3.454045 4.475161 6.125941 1.491257 3.175447 3.718753 5.281420 5.447047 0.000000 3.661562 2.555885 2.420975 7.691791 3.233951 5.182179 4.947834 7.176595 7.412733 2.498374 0.000000 3.725451 3.638620 3.844027 7.156916 2.538679 4.673609 4.331306 6.650801 6.977380 1.553265 1.558540 0.000000 1.452821 2.430192 4.241512 6.957702 2.613904 3.372232 4.895432 5.733693 5.344706 1.577861 2.516406 2.407151 0.000000 2.472971 1.465108 2.926548 7.773928 3.407926 4.615944 5.454630 6.819710 6.601983 2.538756 1.564172 2.452306 1.577086 0.000000 4.292487 2.790889 1.491660 7.140260 3.344576 5.389848 4.417851 7.000223 7.606739 3.293521 1.540189 2.584890 3.521995 2.585291 0.000000 3.070605 4.424465 5.538080 3.675771 1.399369 1.383953 2.295826 2.766251 3.600608 2.585864 4.482498 3.888800 3.310851 4.329318 4.481774 0.000000 4.352669 4.697079 4.707843 4.356988 1.429214 3.591202 1.335745 4.559440 5.816219 2.605821 3.696844 3.009427 3.888849 4.344410 3.354806 2.229316 0.000000 4.406262 5.432985 6.092184 2.432668 2.269913 2.453819 1.409038 2.440817 4.136169 3.702605 5.343646 4.751055 4.618740 5.450204 5.006808 1.404167 2.183251 0.000000 5.282578 6.505110 7.322286 1.261485 3.671456 2.912114 2.621136 1.436734 3.682335 5.033629 6.743133 6.192477 5.780398 6.692784 6.360726 2.500465 3.637654 1.478909 0.000000 3.861513 5.765876 7.396725 3.561937 3.709104 1.409877 4.141427 1.326984 1.384454 4.553733 6.530431 6.034428 4.755980 5.957081 6.586375 2.355953 4.515924 2.752292 2.422218 0.000000 3.095050 4.429854 5.556811 6.300097 2.098679 3.270396 4.103492 5.332469 5.370176 1.107375 3.440213 2.201901 2.205032 3.430475 4.345598 2.875259 3.129415 3.976592 5.195819 4.567566 0.000000 4.559540 3.216926 2.627251 8.752467 4.288924 6.249590 5.924498 8.276791 8.458612 3.427840 1.104501 2.203429 3.349301 2.202962 2.141075 5.569223 4.647029 6.411497 7.827527 7.612761 4.230733 0.000000 4.165312 4.232607 4.586652 8.055555 3.429286 5.309109 5.290880 7.406758 7.514540 2.156442 2.181150 1.105803 2.729652 2.841175 3.489275 4.694035 3.988621 5.646149 7.053381 6.689350 2.373269 2.395006 0.000000 4.634446 4.483529 4.174604 6.982995 2.736755 5.130927 3.972765 6.824561 7.476431 2.238890 2.243671 1.101699 3.419169 3.442524 2.759182 4.117246 2.663617 4.686067 6.157943 6.401063 2.714760 2.732473 1.763828 0.000000 2.074521 3.247008 5.079787 7.765856 3.448609 3.971331 5.754963 6.391857 5.729157 2.163442 3.139336 2.827734 1.105446 2.206018 4.395907 4.094082 4.724516 5.443867 6.558617 5.316061 2.309907 3.725543 2.705941 3.873311 0.000000 3.089266 2.096947 3.479196 8.838258 4.419355 5.476896 6.525531 7.768733 7.323905 3.348078 2.209177 3.087141 2.216600 1.105545 3.401985 5.326202 5.377904 6.505275 7.729453 6.816360 4.052969 2.343136 3.107678 4.113170 2.340861 0.000000 5.279577 3.889493 2.136276 7.423771 3.847192 6.126432 4.524465 7.576351 8.402909 3.865816 2.182248 2.876843 4.392776 3.539712 1.106593 5.060337 3.476280 5.382669 6.769064 7.291129 4.810322 2.452463 3.718596 2.639630 5.187421 4.259495 0.000000 3.898086 2.789770 2.130595 6.082318 2.652189 4.572573 3.512914 5.989618 6.748663 3.052365 2.207581 2.845634 3.410326 2.864684 1.104627 3.606025 2.619974 4.018274 5.319246 5.668809 4.118174 3.084691 3.898752 2.979233 4.428544 3.875407 1.806654 0.000000 1.013427 1.736229 4.151900 6.643276 3.323286 3.179134 5.190703 5.262311 4.694374 3.111108 3.548144 4.000463 1.963391 2.295299 3.927586 3.448112 4.527816 4.634970 5.496706 4.279315 3.848259 4.424614 4.564591 4.882699 2.755632 2.962128 4.992866 3.528764 0.000000 3.433435 1.009696 1.717079 7.776389 4.217189 5.293022 5.692934 7.085816 7.103919 4.002703 2.555846 3.891189 3.249207 2.023944 2.337878 4.923302 4.825858 5.747048 6.851708 6.417255 5.056922 3.068554 4.567566 4.575912 4.093992 2.597668 3.383001 2.491005 2.651559 0.000000 4.983978 4.939165 4.449462 5.258411 2.212428 4.598777 2.143564 5.637301 6.870010 2.927018 3.423680 2.742248 4.255167 4.432554 3.011948 3.270993 1.085432 3.235788 4.657686 5.588412 3.481218 4.200509 3.694073 2.063873 5.030204 5.392706 2.812089 2.567180 5.106471 4.917925 0.000000 5.515941 3.364183 0.988430 8.098136 5.080423 6.748018 5.762552 8.103430 8.724156 5.208110 3.299449 4.609541 5.091929 3.865346 2.058233 5.951559 4.996830 6.308525 7.463982 7.778108 6.299847 3.501987 5.424166 4.777224 5.990031 4.456073 2.388562 2.454030 4.822563 2.416150 4.711306 0.000000 1.731682 3.957588 5.942510 5.166529 2.752741 1.043429 4.352544 3.364440 2.658668 2.972890 4.812672 4.461882 2.695717 3.978732 5.211839 2.071678 4.056524 3.340749 3.912154 2.183231 3.137227 5.829674 4.994034 5.122283 3.217952 4.726086 6.066721 4.528228 2.384696 4.775135 4.956006 6.531057 0.000000 3.898936 6.172550 8.319873 5.613105 5.033652 2.577884 6.070222 3.270672 1.016422 5.344419 7.301299 6.879458 5.032261 6.345217 7.680008 3.946346 6.163574 4.747778 4.526777 2.114420 5.200489 8.293148 7.294629 7.495816 5.253129 6.942079 8.532697 6.925445 4.451250 7.017744 7.167129 8.846510 2.503015 0.000000 5.227540 7.254574 9.140870 4.738510 5.723147 3.273236 6.101339 2.498008 1.016913 6.411236 8.368576 7.934711 6.351792 7.579177 8.478884 4.397702 6.561338 4.692842 3.932785 2.048110 6.321172 9.426965 8.496307 8.383213 6.745412 8.313758 9.253047 7.572370 5.616158 7.970722 7.635825 9.514264 3.659281 1.763724 0.000000 C11H15N5O4 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 0 266.1487999999998 AuxInfo=1/0/N:12,15,17,11,10,18,14,13,16,19,20,9,7,6,8,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,11.3,13.2,15.2,20.1/rA:35OOOO1NNN2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s10s11;s1s10;s2s11s13;s3s11;s5s6;s5s7;s7s16;s4s8s18;s6s8s9;s10;s11;s12;s12;s13;s14;s15;s15;s1;s2;s17;s3;s6;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5974877 0.2324540 0.1974718 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= 11325 NPrTT= 58435 LenC2= 10186 LenP2D= 33367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.14D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1001.19640670315 -1000.36558088451 0.830825818642 -1001.20019649466 -0.834615610149 -1001.55551649254 -0.355319997881 -1001.56031691399 -0.004800421448 -1001.58037952912 -0.020062615135 -1001.58189259516 -0.001513066036 -1001.58219385533 -0.000301260173 -1001.58235025985 -0.000156404515 -1001.58241680559 -0.000066545740 -1001.58243666760 -0.000019862012 -1001.58248388772 -0.000047220127 -1001.58248355105 0.000000336679 -1001.58248454366 -0.000000992618 -1001.58248459393 -0.000000050264 -1001.58248465924 -0.000000065314 -1001.58248466325 -0.000000004005 -1001.58248466374 -0.000000000496 -1001.58248466377 -0.000000000026 -1001.58248466380 -0.000000000026 -1001.58248466 20 9.971544220931e+02 -5.666192529241e+03 2.005094266469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.51D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.20D+02 2.29D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.73D-01 6.20D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.92D-04 1.81D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.15D-08 2.21D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 7.91D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.97D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.840 -3.935 176.674 -19.464 -4.525 114.459 335.654 25.680 372.330 -54.387 -20.640 195.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3158.500S 2017-08-27T14:33:10.000+02:00 -18.81764 -18.79143 -18.78539 -18.69747 -14.07628 -14.04508 -14.02011 -13.99453 -13.96520 -10.01568 -9.99039 -9.98690 -9.98667 -9.98657 -9.98387 -9.97051 -9.95972 -9.95110 -9.94820 -9.91914 -0.98707 -0.97440 -0.95688 -0.93865 -0.92000 -0.89881 -0.83934 -0.83311 -0.79417 -0.78478 -0.71393 -0.69243 -0.67042 -0.64118 -0.59314 -0.59218 -0.58667 -0.55948 -0.54390 -0.51854 -0.51431 -0.51037 -0.49464 -0.48374 -0.47291 -0.46751 -0.45211 -0.43907 -0.43546 -0.42678 -0.41554 -0.40634 -0.39580 -0.39144 -0.38137 -0.37116 -0.36586 -0.36186 -0.34641 -0.33326 -0.31693 -0.31630 -0.31434 -0.31195 -0.28121 -0.27290 -0.26427 -0.25264 -0.23724 -0.21820 -0.20084 -0.19944 -0.18221 -0.16408 -0.03910 -0.02698 -0.01923 -0.00127 0.00834 0.03945 0.05338 0.05716 0.06726 0.07481 0.08129 0.08802 0.09206 0.09725 0.10516 0.11035 0.11276 0.11514 0.12518 0.12795 0.13477 0.14039 0.14671 0.16043 0.16686 0.17031 0.17631 0.18307 0.19353 0.20820 0.21368 0.21755 0.23208 0.23560 0.24333 0.24854 0.25312 0.26598 0.27308 0.27728 0.29161 0.29990 0.30502 0.31797 0.32031 0.32812 0.33434 0.34269 0.34757 0.35516 0.35839 0.36141 0.36679 0.37349 0.37694 0.39007 0.39660 0.40684 0.41347 0.42351 0.43193 0.43610 0.44666 0.45504 0.46845 0.48057 0.49723 0.50566 0.51214 0.52695 0.53713 0.55111 0.55708 0.55895 0.58493 0.58574 0.58727 0.60071 0.62415 0.63343 0.65346 0.66187 0.68216 0.69277 0.70776 0.72496 0.74497 0.75373 0.76905 0.78194 0.81097 0.81844 0.82613 0.83740 0.84343 0.86191 0.87322 0.88267 0.89152 0.90449 0.90949 0.92289 0.92643 0.93602 0.95767 0.96929 0.99144 0.99773 1.01995 1.03303 1.05218 1.06292 1.07924 1.09110 1.10942 1.11991 1.12214 1.13745 1.15606 1.16476 1.19673 1.22365 1.23940 1.26257 1.28563 1.31603 1.32116 1.39760 1.43828 1.45242 1.50436 1.54913 1.59991 1.72315 1.76257 1.79522 22.35392 22.40191 22.43193 22.48985 22.51484 22.55855 22.58015 22.60062 22.61225 22.63957 22.71396 31.44633 31.49354 31.51172 31.55308 31.56704 41.43350 41.48817 41.53650 41.60931 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.524334 -0.529127 -0.500654 -0.223753 -0.231027 -0.432571 -0.015575 -0.062099 -0.620360 -0.137465 -0.124882 -0.523838 -0.074364 -0.129739 -0.411215 0.342209 -0.264336 -0.180657 0.004660 0.135070 0.275567 0.265695 0.246962 0.245673 0.239911 0.237052 0.222382 0.269567 0.412587 0.407891 0.258576 0.377628 0.385163 0.311940 0.347464 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 O O O O N N N N N C C C C C C C C C C C -0.111747 -0.121235 -0.123026 -0.223753 -0.231027 -0.047408 -0.015575 -0.062099 0.039044 0.138103 0.140813 -0.031203 0.165547 0.107313 0.080734 0.342209 -0.005760 -0.180657 0.004660 0.135070 0.00000 4.62794428e+00 2.13029275e+00 -1.09152756e+00 1.99839885e+02 -3.93514645e+00 1.76673592e+02 -1.94642647e+01 -4.52511684e+00 1.14459379e+02 -2.1511 -0.0002 0.0005 0.0007 4.7133 10.9825 22.2933 37.7702 54.3972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2354 37.7056 54.3965 103.5943 122.5794 136.8716 158.9833 185.3233 206.3395 241.3169 253.7187 279.4520 316.4502 318.7629 329.7017 342.4452 347.7694 377.2161 400.9153 417.7186 464.8505 479.9478 503.7916 522.0761 531.2465 546.1354 581.1367 626.8662 642.3248 650.2965 660.1753 695.2015 696.6737 718.5219 727.1275 739.3566 770.5593 777.4656 802.4373 808.7094 828.8681 883.7396 911.4408 928.8028 944.3730 951.8396 977.6390 998.9602 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