Gaussian 09 GINC-KIMIK2025 CBGUSER 000052947 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8675.inp" -scrdir="/scratch/" chk=000052947.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 000052947 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 16 17 18 18 18 10 11 15 6 10 11 15 18 29 7 19 20 12 21 22 9 10 13 11 14 15 23 24 16 25 17 26 17 27 28 30 31 32 1.217 1.217 1.228 1.4367 1.3862 1.386 1.3873 1.4445 1.0159 1.5273 1.0959 1.096 1.5299 1.0979 1.0979 1.3871 1.4623 1.3797 1.4626 1.3797 1.5199 1.0966 1.0967 1.3977 1.0837 1.3977 1.0837 1.41 1.0869 1.0869 1.0928 1.0925 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 15 15 18 4 4 4 7 7 19 6 6 6 12 12 21 9 9 10 8 8 11 1 1 4 2 2 4 7 7 7 15 15 23 8 8 16 9 9 17 3 3 5 13 13 17 14 14 16 5 5 5 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 11 11 18 29 29 7 19 20 19 20 20 12 21 22 21 22 22 10 13 13 11 14 14 4 8 8 4 9 9 15 23 24 23 24 24 16 25 25 17 26 26 5 12 12 17 27 27 16 28 28 30 31 32 31 32 32 124.1611 124.1545 111.6845 122.7296 119.3921 117.8381 112.422 108.8311 108.3358 109.5886 109.3578 108.2089 113.804 109.5065 109.1267 109.075 109.3322 105.6787 108.0558 121.9517 129.9925 108.065 121.9416 129.9934 129.7024 124.1947 106.1028 129.9211 123.9888 106.0901 113.753 109.5682 109.5142 108.1622 107.9374 107.7217 117.1119 121.9653 120.9228 117.1176 121.9714 120.911 125.0646 123.2882 111.6363 120.9405 119.6709 119.3886 120.9369 119.6729 119.3903 108.2638 108.4263 110.8492 109.5912 109.6613 110.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 18 18 29 29 15 15 15 29 29 29 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 7 7 23 23 24 24 8 8 25 25 9 9 26 26 13 13 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 6 6 6 6 10 10 10 10 11 11 11 11 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 19 20 7 19 20 1 8 1 8 2 9 2 9 3 12 3 12 30 31 32 30 31 32 12 21 22 12 21 22 12 21 22 15 23 24 15 23 24 15 23 24 11 14 11 14 1 4 1 4 16 25 16 25 2 4 2 4 17 26 17 26 3 5 3 5 3 5 17 27 17 27 16 28 16 28 14 28 14 28 93.7716 -27.8233 -145.2643 -86.2345 152.1705 34.7295 -0.3102 179.5622 179.6953 -0.4323 0.3212 -179.5629 -179.6843 0.4316 0.0039 178.8324 -177.6381 1.1903 -95.1969 145.9787 25.1225 82.4798 -36.3445 -157.2008 178.5855 56.2272 -59.0059 -60.2524 177.3893 62.1562 58.2097 -64.1486 -179.3817 177.8068 -61.0044 56.9464 -59.5976 61.5912 179.542 55.5114 176.7002 -65.349 -0.001 179.9157 -179.9191 -0.0024 -179.8627 0.2559 0.0466 -179.8348 -0.0288 179.9813 -179.9272 0.083 179.853 -0.2542 -0.0549 179.8379 0.0245 -179.9715 179.9212 -0.0748 -1.1453 -179.9982 -123.1156 58.0315 120.5943 -58.2586 0.0377 -179.9942 -179.9724 -0.0043 -0.0151 179.9899 179.981 -0.014 -0.0163 179.9787 -179.9845 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7858 LenP2D= 25588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.37D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00105 0.00323 0.00385 0.00647 0.01319 0.01411 0.01620 0.01647 0.01946 0.01984 0.02003 0.02020 0.02064 0.02065 0.02234 0.02243 0.02257 0.02395 0.03728 0.03876 0.03907 0.04335 0.04400 0.04740 0.05263 0.05474 0.07640 0.07723 0.08145 0.09181 0.09671 0.11992 0.12843 0.12866 0.15610 0.15975 0.15983 0.16000 0.16000 0.16045 0.16399 0.19004 0.20929 0.21917 0.22000 0.22140 0.22596 0.22755 0.23624 0.24529 0.24934 0.24998 0.25004 0.25087 0.25667 0.28493 0.29270 0.29901 0.31213 0.33673 0.33947 0.34088 0.34114 0.34163 0.34278 0.34357 0.34603 0.34672 0.35126 0.35171 0.35242 0.35489 0.35551 0.36542 0.39336 0.39927 0.41469 0.42933 0.43326 0.45136 0.45621 0.46898 0.47487 0.48034 0.48591 0.51035 0.81899 0.94594 0.96613 RFO step: Lambda=-1.34482011D-08. 1 2 0.00117664 0.00000067 0.00000040 0.00000010 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 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 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 2.37262 2.37539 2.39748 2.77802 2.69739 2.69225 2.62239 2.77388 1.92882 2.91950 2.08882 2.08975 2.91879 2.08929 2.08658 2.67690 2.83337 2.65023 2.83358 2.65043 2.90173 2.09379 2.09625 2.68280 2.06821 2.68280 2.06826 2.67952 2.06974 2.06976 2.08954 2.08963 2.08228 2.16572 2.16211 1.95515 2.13588 2.07110 2.07619 1.95978 1.86790 1.88028 1.92566 1.92638 1.90181 1.93975 1.90987 1.92424 1.91713 1.89431 1.87746 1.89291 2.12008 2.27019 1.89212 2.11943 2.27164 2.18150 2.26019 1.84145 2.18012 2.25991 1.84313 1.94547 1.93139 1.90378 1.93984 1.87069 1.86973 2.05153 2.10821 2.12344 2.05172 2.10853 2.12293 2.13740 2.13436 2.01130 2.11172 2.08825 2.08321 2.11188 2.08820 2.08311 1.94348 1.94365 1.87084 1.90218 1.90227 1.90043 1.70040 -0.41515 -2.45802 -1.41805 2.74959 0.70671 0.03522 -3.11565 -3.12709 0.00522 -0.03217 3.11687 3.13010 -0.00405 -0.01552 3.10869 3.11939 -0.03959 -2.08594 2.07018 -0.00681 1.06235 -1.06472 3.14148 3.11289 0.99256 -1.06902 -1.08823 3.07462 1.01304 1.01465 -1.10568 3.11592 3.00039 -1.11455 0.93814 -1.16672 1.00153 3.05422 0.88151 3.04976 -1.18073 0.00199 -3.13936 -3.14152 0.00033 3.12741 -0.00434 -0.01205 3.13939 0.00094 3.14152 3.14016 -0.00245 -3.13255 0.00113 0.00876 -3.14074 -0.00120 3.14141 3.14070 0.00012 -0.74120 2.41774 -2.90468 0.25426 1.34082 -1.78342 -0.00131 3.13957 3.14131 -0.00100 0.00083 -3.13984 3.14139 0.00073 0.00044 3.14110 -3.14044 0.00022 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00003 -0.00006 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00008 -0.00002 0.00007 -0.00005 0.00028 0.00030 0.00035 0.00139 0.00140 0.00146 0.00077 0.00063 -0.00022 -0.00036 -0.00067 -0.00066 0.00032 0.00033 0.00005 -0.00005 -0.00032 -0.00041 -0.00034 -0.00025 -0.00022 0.00003 0.00012 0.00015 0.00056 0.00054 0.00056 0.00055 0.00053 0.00055 0.00049 0.00047 0.00049 0.00016 0.00019 0.00018 0.00020 0.00023 0.00023 0.00013 0.00016 0.00015 -0.00006 -0.00002 -0.00005 -0.00001 0.00010 0.00025 0.00009 0.00024 0.00003 0.00000 0.00003 0.00001 -0.00015 -0.00016 -0.00019 -0.00020 -0.00001 -0.00001 0.00004 0.00003 -0.00050 -0.00041 -0.00053 -0.00044 -0.00054 -0.00045 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00007 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00013 0.00012 0.00006 -0.00002 -0.00004 -0.00003 0.00005 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00010 0.00003 0.00002 -0.00005 -0.00001 0.00065 0.00066 0.00071 0.00075 0.00076 0.00081 0.00002 0.00009 -0.00007 0.00000 -0.00007 -0.00010 0.00002 -0.00001 0.00001 -0.00010 -0.00004 -0.00015 -0.00015 -0.00019 -0.00024 -0.00010 -0.00014 -0.00019 -0.00026 -0.00028 -0.00033 -0.00038 -0.00040 -0.00045 -0.00041 -0.00042 -0.00048 0.00006 0.00013 0.00013 0.00010 0.00017 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00004 0.00011 0.00000 0.00002 -0.00006 0.00094 0.00095 0.00106 0.00215 0.00216 0.00227 0.00079 0.00072 -0.00030 -0.00036 -0.00074 -0.00077 0.00034 0.00031 0.00006 -0.00014 -0.00036 -0.00056 -0.00049 -0.00044 -0.00046 -0.00007 -0.00002 -0.00004 0.00029 0.00026 0.00023 0.00016 0.00013 0.00009 0.00008 0.00005 0.00001 0.00022 0.00032 0.00031 0.00031 0.00040 0.00039 0.00023 0.00033 0.00032 -0.00008 -0.00001 -0.00009 -0.00002 0.00019 0.00026 0.00020 0.00027 0.00005 -0.00001 0.00004 -0.00001 -0.00017 -0.00013 -0.00024 -0.00021 -0.00002 -0.00001 0.00007 0.00007 -0.00022 -0.00002 -0.00028 -0.00008 -0.00026 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 2.37264 2.37539 2.39748 2.77803 2.69738 2.69225 2.62239 2.77391 1.92882 2.91949 2.08881 2.08977 2.91875 2.08930 2.08658 2.67690 2.83341 2.65023 2.83363 2.65043 2.90174 2.09380 2.09626 2.68282 2.06821 2.68281 2.06826 2.67952 2.06974 2.06976 2.08951 2.08964 2.08226 2.16570 2.16212 1.95515 2.13581 2.07114 2.07621 1.95978 1.86776 1.88044 1.92572 1.92639 1.90170 1.93978 1.90993 1.92426 1.91711 1.89423 1.87745 1.89290 2.12008 2.27020 1.89212 2.11944 2.27163 2.18149 2.26018 1.84147 2.18012 2.25991 1.84313 1.94544 1.93141 1.90379 1.93991 1.87063 1.86971 2.05153 2.10822 2.12343 2.05172 2.10855 2.12292 2.13736 2.13436 2.01132 2.11172 2.08825 2.08321 2.11188 2.08820 2.08310 1.94336 1.94369 1.87096 1.90218 1.90229 1.90037 1.70134 -0.41419 -2.45696 -1.41590 2.75175 0.70898 0.03601 -3.11492 -3.12739 0.00486 -0.03291 3.11610 3.13044 -0.00374 -0.01547 3.10854 3.11903 -0.04015 -2.08643 2.06974 -0.00727 1.06228 -1.06474 3.14144 3.11319 0.99282 -1.06880 -1.08806 3.07475 1.01314 1.01473 -1.10563 3.11593 3.00061 -1.11423 0.93845 -1.16641 1.00193 3.05461 0.88174 3.05009 -1.18042 0.00191 -3.13937 3.14158 0.00031 3.12760 -0.00407 -0.01185 3.13966 0.00099 3.14151 3.14020 -0.00246 -3.13272 0.00099 0.00852 -3.14095 -0.00122 3.14139 3.14077 0.00020 -0.74142 2.41773 -2.90497 0.25418 1.34056 -1.78349 -0.00135 3.13953 3.14132 -0.00099 0.00084 -3.13982 3.14141 0.00074 0.00045 3.14112 -3.14043 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.004101 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.489907e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 16 16 17 18 18 18 10 11 15 6 10 11 15 18 29 7 19 20 12 21 22 9 10 13 11 14 15 23 24 16 25 17 26 17 27 28 30 31 32 1.2555 1.257 1.2687 1.4701 1.4274 1.4247 1.3877 1.4679 1.0207 1.5449 1.1054 1.1058 1.5446 1.1056 1.1042 1.4166 1.4994 1.4024 1.4995 1.4025 1.5355 1.108 1.1093 1.4197 1.0945 1.4197 1.0945 1.4179 1.0953 1.0953 1.1057 1.1058 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 15 15 18 4 4 4 7 7 19 6 6 6 12 12 21 9 9 10 8 8 11 1 1 4 2 2 4 7 7 7 15 15 23 8 8 16 9 9 17 3 3 5 13 13 17 14 14 16 5 5 5 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 11 11 18 29 29 7 19 20 19 20 20 12 21 22 21 22 22 10 13 13 11 14 14 4 8 8 4 9 9 15 23 24 23 24 24 16 25 25 17 26 26 5 12 12 17 27 27 16 28 28 30 31 32 31 32 32 124.0869 123.88 112.0217 122.3771 118.6651 118.9567 112.287 107.0228 107.7319 110.3321 110.3732 108.9655 111.1396 109.4273 110.2506 109.8437 108.5359 107.5708 108.456 121.4718 130.072 108.4104 121.4345 130.1552 124.9906 129.4994 105.5075 124.9116 129.4832 105.6036 111.4673 110.6604 109.0786 111.1444 107.1828 107.1279 117.5443 120.7916 121.6641 117.5549 120.8101 121.635 122.4638 122.2896 115.2388 120.9928 119.648 119.3592 121.0017 119.6452 119.3532 111.3531 111.3628 107.1913 108.987 108.9922 108.8867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 18 18 29 29 15 15 15 29 29 29 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 7 7 23 23 24 24 8 8 25 25 9 9 26 26 13 13 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 6 6 6 6 10 10 10 10 11 11 11 11 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 19 20 7 19 20 1 8 1 8 2 9 2 9 3 12 3 12 30 31 32 30 31 32 12 21 22 12 21 22 12 21 22 15 23 24 15 23 24 15 23 24 11 14 11 14 1 4 1 4 16 25 16 25 2 4 2 4 17 26 17 26 3 5 3 5 3 5 17 27 17 27 16 28 16 28 14 28 14 97.4258 -23.7861 -140.8343 -81.2483 157.5397 40.4915 2.018 -178.5135 -179.1693 0.2992 -1.8431 178.5834 179.3413 -0.2322 -0.8894 178.1146 178.7279 -2.2681 -119.5156 118.6123 -0.3903 60.8681 -61.004 179.9934 178.3556 56.8694 -61.2505 -62.3509 176.163 58.0431 58.1353 -63.3509 178.5292 171.9096 -63.859 53.7515 -66.848 57.3834 174.994 50.507 174.7384 -67.6511 0.1139 -179.8718 180.0044 0.0186 179.1873 -0.2484 -0.6906 179.8737 0.0538 179.9956 179.918 -0.1401 -179.4822 0.0647 0.5019 -179.9512 -0.0689 179.9894 179.9487 0.0071 -42.4676 138.5265 -166.4259 14.5682 76.8233 -102.1827 -0.0749 179.8841 179.9838 -0.0572 0.0473 -179.8995 179.9885 0.0417 0.0249 179.9719 -179.9341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633231 0.000000 6.000040 5.885860 0.000000 2.357529 2.359359 5.172910 0.000000 7.054676 6.924977 2.321634 6.200907 0.000000 2.981036 2.984452 4.352827 1.436656 4.966860 0.000000 3.717743 3.603670 2.834976 2.463803 3.774290 1.527265 0.000000 2.370631 3.469770 6.866053 2.276915 8.239823 3.671439 4.491272 0.000000 3.470551 2.368602 6.835551 2.276776 8.205786 3.671339 4.462429 1.387138 0.000000 1.217016 3.480250 5.863140 1.386181 7.029937 2.494389 3.368712 1.462324 2.306501 0.000000 3.479442 1.216953 5.803834 1.385951 6.963668 2.494111 3.304666 2.306871 1.462611 2.293924 0.000000 4.894718 4.774256 2.422171 3.832800 2.406165 2.561086 1.529879 5.956119 5.925756 4.736376 4.672868 0.000000 3.033451 4.730473 7.966242 3.630261 9.441233 4.983742 5.748905 1.379733 2.419397 2.575936 3.628917 7.210286 0.000000 4.731726 3.030028 7.912229 3.630075 9.380223 4.983611 5.702631 2.419239 1.379687 3.628455 2.576166 7.158782 2.847228 0.000000 5.926625 5.796693 1.227997 5.017888 1.387293 3.922026 2.554190 6.968728 6.934962 5.823620 5.756482 1.519913 8.155442 8.096173 0.000000 4.403282 5.088829 8.914172 4.592667 10.489487 6.016309 6.759768 2.369560 2.751590 3.785687 4.191542 8.261131 1.397670 2.443024 9.172013 0.000000 5.091181 4.400143 8.890288 4.592639 10.462348 6.016303 6.740341 2.751491 2.369656 4.191153 3.786062 8.238938 2.443002 1.397745 9.145968 1.410048 0.000000 8.260628 8.141461 2.881450 7.493755 1.444501 6.331009 5.033135 9.439774 9.407725 8.270685 8.209958 3.788331 10.595335 10.536697 2.485585 11.621694 11.595251 0.000000 2.677887 3.961615 4.769609 2.069122 5.108191 1.095869 2.157711 3.993472 4.300214 2.624044 3.330519 2.811041 5.175679 5.657722 4.212691 6.348572 6.549148 6.491223 0.000000 3.917728 2.729276 4.805374 2.063013 5.105616 1.096049 2.154897 4.282588 3.995966 3.303355 2.643459 2.791738 5.634352 5.184190 4.220811 6.533948 6.346766 6.506072 1.775645 0.000000 4.337813 3.111905 2.791782 2.696151 4.071301 2.158165 1.097886 4.574171 4.263993 3.740363 3.075169 2.154928 5.847913 5.345199 2.793814 6.680173 6.468231 5.201398 3.063481 2.510348 0.000000 3.291640 4.229873 2.727287 2.711095 4.055044 2.153313 1.097903 4.328437 4.565180 3.180940 3.687831 2.158242 5.435391 5.819386 2.766624 6.524360 6.686366 5.166976 2.494769 3.058491 1.749923 0.000000 5.547892 4.629772 3.120598 4.135199 2.637836 2.817554 2.160318 6.375992 6.151640 5.237033 4.772578 1.096635 7.699806 7.315639 2.133505 8.667567 8.501207 4.028144 3.181578 2.602464 2.492700 3.064128 0.000000 4.748860 5.441833 3.105149 4.127683 2.636087 2.785467 2.159681 6.189759 6.357221 4.833910 5.180758 1.096707 7.379564 7.666246 2.130642 8.540539 8.664726 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232.15069999999992 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709402 0.000000 5.838897 6.225766 0.000000 2.381016 2.378987 5.302297 0.000000 7.243075 6.482969 2.329241 6.155327 0.000000 2.977532 2.969851 4.388813 1.470062 4.954741 0.000000 3.789529 3.520980 2.943167 2.504106 3.687151 1.544932 0.000000 2.493842 3.591191 7.009047 2.330225 8.246052 3.757718 4.581093 0.000000 3.590297 2.495076 7.110162 2.329663 8.054855 3.756140 4.517276 1.416555 0.000000 1.255538 3.566503 5.902618 1.427399 7.131474 2.559415 3.469052 1.499355 2.366318 0.000000 3.565094 1.257002 6.098836 1.424677 6.754924 2.554568 3.324367 2.365732 1.499467 2.364781 0.000000 4.925952 4.681812 2.459432 3.862126 2.469973 2.548258 1.544557 6.045100 5.987408 4.820498 4.697156 0.000000 3.202514 4.881976 8.091899 3.707481 9.506616 5.094773 5.869070 1.402442 2.459235 2.631010 3.706065 7.331797 0.000000 4.880697 3.204809 8.269854 3.707002 9.167815 5.092746 5.768069 2.458876 1.402546 3.706385 2.632092 7.235383 2.880201 0.000000 5.937256 5.735519 1.268693 5.046209 1.387710 3.910365 2.545480 7.043095 6.994017 5.890328 5.789835 1.535531 8.256383 8.171648 0.000000 4.591188 5.270375 9.130224 4.687096 10.471718 6.144345 6.877359 2.413247 2.798962 3.864580 4.276947 8.384943 1.419679 2.469758 9.278810 0.000000 5.268451 4.593379 9.208437 4.686840 10.321940 6.143453 6.835152 2.798498 2.413468 4.276625 3.865304 8.343592 2.469653 1.419676 9.241828 1.417943 0.000000 8.422830 7.720586 2.859803 7.443482 1.467874 6.322102 4.951720 9.417986 9.236747 8.348790 8.001512 3.861103 10.623342 10.295286 2.502391 11.561480 11.414479 0.000000 2.584867 3.973120 4.594330 2.081899 5.282916 1.105356 2.189828 4.049665 4.374737 2.637219 3.394643 2.818544 5.254941 5.760732 4.186661 6.453267 6.662324 6.641552 0.000000 3.887619 2.728532 4.979059 2.091465 5.047088 1.105849 2.190723 4.362384 4.089308 3.351634 2.716434 2.785344 5.734848 5.310290 4.250465 6.659681 6.483949 6.479770 1.799789 0.000000 4.444481 2.986223 3.250073 2.736585 3.780330 2.178401 1.105604 4.665934 4.303869 3.853473 3.067907 2.183432 5.971176 5.390431 2.848580 6.794057 6.550649 4.949534 3.097254 2.543897 0.000000 3.427141 4.187585 2.592140 2.782313 4.028026 2.187898 1.104170 4.453488 4.646325 3.322016 3.734728 2.165450 5.594736 5.905447 2.697150 6.675163 6.805673 5.104152 2.520397 3.104952 1.782867 0.000000 5.587210 4.544381 3.346684 4.185634 2.553018 2.836923 2.195656 6.481747 6.232475 5.337550 4.815231 1.107985 7.834684 7.412505 2.193833 8.806357 8.624516 4.018055 3.237206 2.622013 2.516700 3.091990 0.000000 4.721652 5.340021 2.865614 4.120549 3.047453 2.731631 2.176294 6.246975 6.395724 4.874208 5.185050 1.109289 7.471748 7.723840 2.143546 8.639787 8.748210 4.364143 2.544771 3.042325 3.092297 2.541588 1.783841 0.000000 3.061574 5.767015 8.279002 4.243738 9.844274 5.494500 6.253286 2.176271 3.452192 2.935243 4.539190 7.645942 1.094451 3.974599 8.535460 2.201041 3.468689 10.935059 5.451032 6.235881 6.510245 5.844899 8.245617 7.650693 0.000000 5.766376 3.064741 8.583414 4.243532 9.262048 5.491773 6.086209 3.452105 2.176581 4.540184 2.937312 7.483150 3.974629 1.094476 8.391284 3.468596 2.200752 10.368678 6.286998 5.535360 5.547721 6.360659 7.528001 8.079873 5.068987 0.000000 5.356682 6.360354 10.030649 5.725035 11.470406 7.167234 7.885758 3.410525 3.894081 4.790412 5.370909 9.390687 2.180233 3.454079 10.249216 1.095257 2.175542 12.529427 7.406618 7.714092 7.829087 7.611203 9.852461 9.606476 2.536072 4.365842 0.000000 6.358405 5.359056 10.155647 5.724711 11.229409 7.165939 7.821092 3.893629 3.410709 5.370618 4.791343 9.325823 3.453975 2.180208 10.190439 2.175485 1.095268 12.290415 7.725092 7.446383 7.455730 7.811780 9.565679 9.777469 4.366024 2.535563 2.491820 0.000000 7.502647 6.349219 3.226418 6.224684 1.020689 4.952029 3.896186 8.431686 8.142810 7.321925 6.752459 2.580054 9.751498 9.239396 2.080007 10.690268 10.463934 2.155738 5.308998 4.821006 3.958054 4.472496 2.219472 3.145055 10.144395 9.263051 11.723282 11.358854 0.000000 9.098880 8.601596 3.623728 8.233001 2.135246 7.015132 5.739512 10.268252 10.139968 9.118393 8.873560 4.477897 11.478501 11.244814 3.233291 12.472509 12.367297 1.105735 7.213985 7.127423 5.861403 5.903500 4.568406 4.773364 11.741336 11.336945 13.439986 13.268150 2.560128 0.000000 9.063422 7.824284 3.606442 7.864671 2.135403 6.827752 5.443633 9.810021 9.485420 8.856374 8.242766 4.493302 11.031429 10.438855 3.228288 11.866870 11.600013 1.105782 7.289495 6.900067 5.222450 5.677248 4.494034 5.164224 11.429844 10.404877 12.848358 12.412841 2.561044 1.800284 0.000000 8.183804 7.895020 2.365800 7.423242 2.079649 6.409256 4.951306 9.230589 9.156374 8.181487 8.038742 4.060458 10.350852 10.216527 2.539474 11.304525 11.244268 1.101895 6.687718 6.745628 4.986676 4.863665 4.484659 4.516758 10.597886 10.366476 12.223071 12.125144 3.003268 1.797179 1.796037 0.000000 1.0395676 0.1569734 0.1485278 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7841 LenP2D= 25459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.523717281261 -837.527577371462 -0.003860090201 -837.604832893327 -0.077255521865 -835.341304588289 2.263528305038 -837.784097865756 -2.442793277466 -837.810917022823 -0.026819157068 -837.874646953449 -0.063729930625 -837.923734418129 -0.049087464680 -837.926685335590 -0.002950917461 -837.926982198821 -0.000296863230 -837.927008326557 -0.000026127736 -837.927011082017 -0.000002755460 -837.926985374937 0.000025707080 -837.926985534605 -0.000000159668 -837.926985538136 -0.000000003532 -837.926985658004 -0.000000119867 -837.926985673239 -0.000000015235 -837.926985673478 -0.000000000239 -837.926985673586 -0.000000000109 -837.926985673597 -0.000000000011 -837.926985674 20 8.353245291198e+02 -4.416091606815e+03 1.512926890215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00912259e-01 -1.55576898e-02 -1.02272268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030165501 -0.057043700 -0.010852624 -0.033249477 0.055066092 -0.014638443 0.004381660 0.002623236 0.052423333 -0.023790283 -0.001685291 -0.011252554 0.010138074 0.005660470 0.002231690 -0.018088842 0.001178189 -0.008104517 -0.003246833 0.000497561 0.011994102 0.005984900 0.001144918 0.002445519 0.005954040 -0.001080581 0.002474231 0.028244412 0.016474682 0.011117305 0.029412283 -0.014758975 0.012230420 0.010442802 0.000209652 -0.005645043 0.004937627 -0.012674120 0.002137823 0.004370923 0.012972469 0.001354605 -0.007158165 -0.003833795 -0.047892541 0.011488510 0.003305113 0.004282265 0.011550935 -0.002506638 0.004376454 -0.005072084 -0.003334817 -0.002398804 0.001247580 -0.005778603 -0.003567198 0.000302634 0.004997088 -0.005303937 0.000706450 0.004395783 0.002186744 -0.000189528 -0.004014450 0.003272959 -0.000751034 0.004964430 -0.006870117 -0.001004475 -0.005728398 -0.006350559 -0.001641926 -0.007389326 -0.000419238 -0.001993566 0.007293103 -0.000893581 0.005022656 -0.002202400 0.001991101 0.004904135 0.002552846 0.001847154 0.002116231 0.000003646 -0.003799365 -0.008984194 -0.006581517 0.006956422 -0.008310549 0.003835044 0.000444192 0.002440608 0.001438287 0.004222201 0.057043700 0.014189560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.949460068463 -837.949502434182 -0.000042365718 -837.949580614774 -0.000078180592 -837.949573310104 0.000007304669 -837.949581285724 -0.000007975620 -837.949581515654 -0.000000229930 -837.949581597867 -0.000000082212 -837.949581603164 -0.000000005297 -837.949581603537 -0.000000000373 -837.949581603549 -0.000000000012 -837.949581603577 -0.000000000028 -837.949581604 11 8.339516732299e+02 -4.378107413222e+03 1.494825541240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 20 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|20 H 1S|2S|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 1.13255 0.85912 0.97925 0.85594 1.26186 1.06211 1.04260 0.41010 0.22461 0.36922 1.13254 0.85913 0.97836 0.85642 1.23170 1.09891 1.03704 0.38508 0.25826 0.36634 1.13252 0.85920 0.97288 0.85451 1.25954 1.05796 1.06142 0.45552 0.34844 0.27100 1.15925 0.83094 0.82710 0.71377 0.99534 0.97033 1.10728 0.17509 0.04416 0.39864 1.15918 0.83120 0.82623 0.69846 0.99034 1.09694 1.01678 0.16394 0.36314 0.23483 1.17430 0.81424 0.73325 0.64590 0.76200 0.97874 0.90206 0.02176 0.17492 0.14061 1.17428 0.81426 0.72636 0.61477 0.83101 0.94844 0.88611 0.02438 0.22796 0.11904 1.17431 0.81377 0.75071 0.49786 0.89700 0.91724 0.80785 -0.00149 -0.22107 0.18580 1.17431 0.81377 0.75062 0.49752 0.88968 0.92629 0.80631 0.00105 -0.23185 0.18802 1.17454 0.81389 0.79271 0.23154 0.87309 0.85519 0.75851 0.16598 0.07813 0.17000 1.17454 0.81388 0.79183 0.23799 0.88405 0.84280 0.76087 0.14426 0.09789 0.16582 1.17426 0.81420 0.72449 0.65559 0.86823 0.92746 0.88317 0.10041 0.22703 0.14731 1.17439 0.81402 0.75546 0.55960 0.88482 0.96035 0.76326 0.06957 0.18296 0.18852 1.17439 0.81402 0.75534 0.55867 0.88558 0.95921 0.76389 0.07253 0.18083 0.18990 1.17459 0.81409 0.79055 0.24499 0.84692 0.76563 0.85153 0.06446 0.10902 0.07906 1.17444 0.81415 0.75934 0.52452 0.90949 0.91420 0.77085 0.14256 -0.02056 0.22226 1.17444 0.81415 0.75929 0.52437 0.90339 0.92149 0.76966 0.11313 0.01507 0.21648 1.17423 0.81445 0.73163 0.69475 0.83973 0.96189 0.89018 0.12304 0.21099 0.16533 0.50881 0.25507 0.51073 0.25857 0.51241 0.25134 0.50841 0.23011 0.51364 0.27776 0.50750 0.25808 0.51079 0.21916 0.51096 0.21995 0.51424 0.24705 0.51428 0.24731 0.49728 0.20026 0.51107 0.26391 0.51113 0.26232 0.50250 0.21948 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.197360 -0.203781 -0.272993 -0.221903 -0.381034 -0.347784 -0.366599 0.178022 0.184273 0.086425 0.086062 -0.522137 -0.352956 -0.354352 0.259158 -0.211240 -0.211476 -0.606224 0.236127 0.230701 0.236258 0.261482 0.208602 0.234429 0.270042 0.269082 0.238706 0.238411 0.302462 0.225024 0.226556 0.278019 0.00000 2.24914228e-01 1.01355597e+00 -6.10598207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5717 2.5762 -1.5520 3.0614 -63.8384 -116.3895 -106.0094 -9.1605 18.2419 3.4672 31.5741 -20.9770 -10.5970 -9.1605 18.2419 3.4672 -11.9737 34.8891 -3.0098 31.1212 71.6574 -1.3120 14.8040 9.4682 14.8335 -10.1432 -6286.1516 -993.4080 -515.2357 -363.2925 268.0114 -53.0566 2.6234 -49.2845 -1.9747 -1424.0960 -1435.1957 -243.3904 35.0038 33.7182 -47.9245 0 -837.9495816 5.373E-9 8.043E-6 23.4745344,-15.5959156,-7.8786187,-6.8106097,13.5624259,2.5778028 C01 [X(C13H14N2O3)] 0.2249142 1.013556 -0.6105982 @ -0.000005929 -0.000011593 -0.000002152 -0.000007342 0.000001005 -0.000005267 -0.000008716 0.000012173 -0.000003186 0.000009923 -0.000011481 -0.000025295 -0.000005940 -0.000001546 -0.000022826 -0.000011159 0.000003710 0.000012632 -0.000008765 0.000007397 -0.000003803 0.000006772 0.000009727 0.000002073 0.000005978 -0.000012897 0.000007938 -0.000002121 -0.000000009 0.000007130 -0.000006114 0.000004945 0.000002537 0.000021969 0.000003416 0.000000800 0.000003142 -0.000004133 -0.000004921 -0.000000231 0.000006077 -0.000006406 0.000007534 -0.000001186 0.000034236 0.000002632 0.000002974 -0.000000944 0.000003657 -0.000000849 -0.000005107 0.000010302 -0.000003189 0.000013781 0.000005512 -0.000003829 0.000008105 -0.000007654 -0.000010997 -0.000015394 -0.000002223 0.000001488 0.000002744 -0.000005170 0.000000899 0.000000423 0.000000884 -0.000002314 -0.000003733 -0.000006598 -0.000005425 0.000001618 -0.000000371 -0.000000510 0.000002207 0.000000363 0.000000766 -0.000007951 0.000002101 0.000001955 -0.000001348 0.000002799 0.000001619 -0.000006920 0.000000003 0.000000998 0.000003778 0.000004607 0.000001661 0.000002105 0.000000695 0.000002510 0.000006773 -0.000010540 0.000006638 0.000006376 232.15069999999992 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000052947 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9592.inp" -scrdir="/scratch/" chk=000052947-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 000052947 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000037 0.000010 0.031426 0.011223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.829762e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.3806050800 208 488 208 65 65 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 32 32 32 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709402 0.000000 5.838898 6.225767 0.000000 2.381017 2.378987 5.302297 0.000000 7.243076 6.482970 2.329241 6.155328 0.000000 2.977532 2.969852 4.388814 1.470062 4.954742 0.000000 3.789530 3.520981 2.943167 2.504106 3.687151 1.544933 0.000000 2.493842 3.591191 7.009047 2.330225 8.246052 3.757718 4.581093 0.000000 3.590297 2.495076 7.110162 2.329662 8.054855 3.756140 4.517276 1.416555 0.000000 1.255539 3.566502 5.902618 1.427399 7.131474 2.559415 3.469052 1.499355 2.366318 0.000000 3.565094 1.257002 6.098836 1.424677 6.754925 2.554568 3.324367 2.365732 1.499467 2.364781 0.000000 4.925953 4.681813 2.459432 3.862126 2.469973 2.548259 1.544557 6.045100 5.987409 4.820498 4.697157 0.000000 3.202514 4.881976 8.091899 3.707481 9.506617 5.094772 5.869071 1.402442 2.459235 2.631010 3.706065 7.331797 0.000000 4.880697 3.204810 8.269855 3.707002 9.167816 5.092746 5.768070 2.458876 1.402546 3.706384 2.632092 7.235384 2.880201 0.000000 5.937256 5.735519 1.268693 5.046209 1.387710 3.910365 2.545480 7.043094 6.994017 5.890327 5.789835 1.535531 8.256383 8.171648 0.000000 4.591188 5.270375 9.130223 4.687096 10.471718 6.144345 6.877359 2.413247 2.798961 3.864580 4.276947 8.384942 1.419679 2.469758 9.278810 0.000000 5.268452 4.593378 9.208438 4.686840 10.321941 6.143452 6.835152 2.798498 2.413468 4.276625 3.865304 8.343592 2.469653 1.419675 9.241828 1.417944 0.000000 8.422830 7.720586 2.859802 7.443481 1.467873 6.322102 4.951719 9.417986 9.236747 8.348789 8.001512 3.861103 10.623341 10.295286 2.502391 11.561479 11.414479 0.000000 2.584866 3.973120 4.594331 2.081899 5.282917 1.105356 2.189829 4.049664 4.374736 2.637218 3.394643 2.818545 5.254940 5.760732 4.186662 6.453267 6.662323 6.641553 0.000000 3.887619 2.728532 4.979059 2.091464 5.047089 1.105849 2.190723 4.362384 4.089308 3.351634 2.716434 2.785344 5.734848 5.310290 4.250465 6.659681 6.483948 6.479769 1.799789 0.000000 4.444481 2.986224 3.250073 2.736585 3.780330 2.178401 1.105603 4.665934 4.303869 3.853473 3.067908 2.183431 5.971177 5.390432 2.848579 6.794056 6.550649 4.949533 3.097254 2.543897 0.000000 3.427142 4.187586 2.592141 2.782313 4.028026 2.187898 1.104170 4.453487 4.646324 3.322016 3.734728 2.165450 5.594735 5.905447 2.697150 6.675163 6.805673 5.104152 2.520397 3.104951 1.782867 0.000000 5.587210 4.544382 3.346684 4.185634 2.553018 2.836924 2.195656 6.481747 6.232475 5.337550 4.815232 1.107984 7.834684 7.412506 2.193832 8.806357 8.624516 4.018054 3.237207 2.622014 2.516700 3.091990 0.000000 4.721653 5.340021 2.865614 4.120549 3.047453 2.731631 2.176294 6.246975 6.395724 4.874208 5.185050 1.109289 7.471748 7.723840 2.143546 8.639787 8.748211 4.364143 2.544771 3.042325 3.092297 2.541587 1.783841 0.000000 3.061574 5.767015 8.279002 4.243738 9.844274 5.494500 6.253286 2.176271 3.452192 2.935243 4.539190 7.645942 1.094451 3.974598 8.535460 2.201040 3.468689 10.935058 5.451032 6.235880 6.510245 5.844899 8.245617 7.650693 0.000000 5.766376 3.064740 8.583414 4.243531 9.262048 5.491773 6.086209 3.452104 2.176581 4.540183 2.937311 7.483150 3.974628 1.094476 8.391284 3.468596 2.200752 10.368678 6.286998 5.535359 5.547722 6.360658 7.528001 8.079872 5.068986 0.000000 5.356682 6.360354 10.030649 5.725035 11.470407 7.167234 7.885758 3.410525 3.894081 4.790412 5.370909 9.390687 2.180233 3.454079 10.249215 1.095257 2.175542 12.529427 7.406618 7.714091 7.829087 7.611203 9.852461 9.606476 2.536071 4.365842 0.000000 6.358405 5.359056 10.155648 5.724711 11.229410 7.165939 7.821092 3.893629 3.410709 5.370618 4.791343 9.325824 3.453975 2.180208 10.190439 2.175485 1.095268 12.290415 7.725092 7.446383 7.455730 7.811780 9.565679 9.777469 4.366024 2.535563 2.491819 0.000000 7.502647 6.349219 3.226418 6.224684 1.020690 4.952029 3.896185 8.431685 8.142810 7.321925 6.752459 2.580054 9.751498 9.239396 2.080007 10.690267 10.463934 2.155738 5.308998 4.821005 3.958053 4.472496 2.219472 3.145055 10.144395 9.263051 11.723282 11.358854 0.000000 9.098880 8.601596 3.623728 8.233001 2.135245 7.015132 5.739512 10.268252 10.139968 9.118392 8.873560 4.477897 11.478501 11.244814 3.233291 12.472508 12.367297 1.105735 7.213985 7.127423 5.861402 5.903500 4.568405 4.773364 11.741335 11.336945 13.439986 13.268149 2.560128 0.000000 9.063423 7.824284 3.606442 7.864671 2.135402 6.827752 5.443632 9.810020 9.485420 8.856373 8.242766 4.493301 11.031429 10.438855 3.228288 11.866869 11.600013 1.105783 7.289495 6.900066 5.222449 5.677248 4.494033 5.164224 11.429844 10.404877 12.848358 12.412841 2.561044 1.800284 0.000000 8.183805 7.895021 2.365800 7.423242 2.079648 6.409256 4.951305 9.230589 9.156374 8.181486 8.038743 4.060458 10.350852 10.216528 2.539474 11.304525 11.244268 1.101894 6.687718 6.745628 4.986676 4.863666 4.484659 4.516758 10.597886 10.366476 12.223071 12.125144 3.003268 1.797178 1.796037 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,7,13,14,12,6,8,9,15,10,11,5,4,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(17,18)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s1s4s8;s2s4s9;s7;s8;s9;s3s5s12;s13;s14s16;s5;s6;s6;s7;s7;s12;s12;s13;s14;s16;s17;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0395675 0.1569734 0.1485277 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= 9316 NPrTT= 48006 LenC2= 7841 LenP2D= 25459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.544249093420 -836.789396787254 0.754852306165 -837.364633938473 -0.575237151219 -835.935493508982 1.429140429492 -837.909695041575 -1.974201532593 -837.895034586067 0.014660455508 -837.944620351626 -0.049585765559 -837.948731634425 -0.004111282799 -837.949461002743 -0.000729368318 -837.949488012207 -0.000027009464 -837.949506697537 -0.000018685330 -837.949587199365 -0.000080501828 -837.949585703156 0.000001496209 -837.949587705691 -0.000002002535 -837.949587696134 0.000000009557 -837.949587746194 -0.000000050060 -837.949587750543 -0.000000004348 -837.949587750760 -0.000000000217 -837.949587750740 0.000000000020 -837.949587750793 -0.000000000053 -837.949587751 20 8.339516479410e+02 -4.378107335802e+03 1.494825495030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811887. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 4.80D+02 1.56D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.64D+02 3.52D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 8.93D-01 1.03D-01. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 7.83D-04 5.04D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 7.40D-08 2.33D-05. 11 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 6.38D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.58D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.323 -6.722 163.343 -28.788 3.799 105.435 340.215 -23.373 417.204 -76.228 23.762 186.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1844.200S 2017-05-18T03:33:07.000+02:00 -18.77064 -18.77056 -18.72742 -14.05758 -14.02977 -10.02789 -10.02778 -9.99887 -9.94440 -9.94215 -9.94185 -9.93810 -9.93790 -9.93700 -9.93670 -9.92691 -9.91395 -9.90148 -0.98717 -0.96934 -0.94095 -0.88753 -0.84076 -0.81058 -0.74705 -0.71454 -0.70979 -0.66760 -0.63466 -0.61947 -0.58699 -0.56310 -0.55347 -0.52959 -0.51725 -0.47525 -0.46810 -0.44560 -0.43527 -0.43369 -0.43170 -0.41353 -0.41024 -0.40429 -0.39864 -0.38631 -0.38081 -0.36877 -0.35937 -0.35678 -0.34802 -0.34694 -0.34040 -0.33454 -0.33392 -0.32323 -0.30976 -0.29489 -0.25830 -0.25637 -0.24495 -0.23861 -0.22499 -0.21531 -0.20003 -0.12283 -0.07833 -0.02234 -0.01825 0.01452 0.04632 0.07849 0.08500 0.09491 0.09791 0.09962 0.10852 0.11220 0.11802 0.12236 0.12483 0.12951 0.13665 0.14763 0.15617 0.15756 0.16994 0.17346 0.18336 0.18756 0.19045 0.19951 0.20335 0.21283 0.21711 0.22687 0.23320 0.23832 0.24782 0.24913 0.26293 0.26530 0.26992 0.27629 0.28143 0.29040 0.29659 0.30902 0.32130 0.32240 0.32717 0.33711 0.33786 0.34722 0.34993 0.35607 0.36900 0.37446 0.37717 0.38614 0.40021 0.40507 0.41804 0.42386 0.43156 0.43533 0.43860 0.45300 0.45815 0.46231 0.48102 0.49727 0.50738 0.51667 0.52645 0.53470 0.54727 0.55761 0.57987 0.59658 0.59975 0.61575 0.63313 0.65238 0.66444 0.66754 0.72270 0.74176 0.74931 0.77010 0.77729 0.78714 0.80020 0.81988 0.83237 0.84475 0.85399 0.88130 0.89127 0.90162 0.90606 0.91702 0.93326 0.96536 0.97803 0.99222 1.00708 1.01732 1.02905 1.03406 1.06492 1.06682 1.08059 1.09397 1.11618 1.12748 1.15820 1.16409 1.18813 1.18971 1.23513 1.28637 1.29254 1.34894 1.37327 1.43771 1.51573 1.66775 1.69350 1.72021 22.24741 22.43040 22.46607 22.53401 22.54187 22.54666 22.55811 22.56632 22.61359 22.66013 22.66410 22.66925 22.76821 31.46457 31.49162 41.52939 41.55001 41.56404 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.197373 -0.203773 -0.273005 -0.221907 -0.381038 -0.347786 -0.366617 0.178022 0.184258 0.086455 0.086024 -0.522149 -0.352955 -0.354342 0.259198 -0.211236 -0.211470 -0.606247 0.236127 0.230707 0.236262 0.261489 0.208605 0.234429 0.270045 0.269088 0.238706 0.238410 0.302463 0.225028 0.226559 0.278023 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 O O O N N C C C C C C C C C C C C C -0.197373 -0.203773 -0.273005 -0.221907 -0.078575 0.119048 0.131135 0.178022 0.184258 0.086455 0.086024 -0.079115 -0.082910 -0.085254 0.259198 0.027470 0.026940 0.123362 0.00000 -2.35770081e-01 -1.01006543e+00 -6.12282693e-01 2.21322760e+02 -6.72153540e+00 1.63342956e+02 -2.87878138e+01 3.79873791e+00 1.05435464e+02 -0.0006 -0.0004 0.0005 2.1828 5.2838 6.3832 18.9188 22.2943 32.7983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8789 22.2341 32.7796 60.6993 90.2020 108.5545 117.6203 137.9136 150.1518 180.1477 207.0196 229.7640 239.9947 262.9719 283.1409 332.0245 368.6242 411.7499 434.4644 456.1133 522.5615 524.4345 564.4210 589.5134 622.4903 659.0938 677.5445 691.0159 707.9735 717.6424 750.8413 785.1437 795.8380 819.2287 866.0499 879.7725 906.5273 956.1725 974.1968 1005.9480 1009.3474 1015.7313 1028.4879 1055.5602 1072.1974 1076.6657 1111.6367 1123.1868 1137.0532 1167.5896 1171.0374 1203.5032 1207.8740 1238.1697 1265.2509 1283.5975 1305.7680 1330.3813 1339.5424 1355.2219 1377.2026 1416.3493 1417.5785 1445.0975 1449.4414 1453.6480 1455.5041 1457.2426 1482.3872 1488.3372 1513.5023 1615.0022 1618.3090 1625.6387 1628.1384 1676.8273 2971.6776 2978.8059 3004.1894 3015.2134 3027.1989 3058.5254 3062.9394 3089.7893 3109.0115 3139.3181 3152.9551 3164.6266 3174.5260 3561.5531 5.7669 4.7442 5.9715 3.3941 3.5895 2.1310 1.1757 5.0005 4.9403 5.6468 3.7427 4.3378 5.3460 3.2082 3.6203 10.1186 4.7607 3.1866 3.6849 4.8839 5.6379 5.6231 1.5813 3.0175 3.8893 4.8038 5.1334 4.7729 4.1303 3.1718 1.2533 5.2880 1.6868 2.2128 3.5008 2.6845 1.3910 6.5342 1.4135 1.3490 2.8423 2.0542 4.5209 3.4819 2.5913 2.4810 1.7152 1.3474 1.7621 1.2026 2.0200 2.9176 1.8718 1.5894 1.2969 1.4915 1.2132 1.3179 3.1405 1.7196 1.5299 5.9212 1.1795 1.1150 1.3788 2.4680 1.3416 1.7471 1.0885 1.0464 1.4448 7.7060 8.2701 6.4680 10.5798 11.7267 1.0584 1.0348 1.0596 1.0624 1.0976 1.1025 1.1031 1.1056 1.0982 1.0864 1.0906 1.0956 1.1004 1.0776 0.0012 0.0014 0.0038 0.0074 0.0172 0.0148 0.0096 0.0560 0.0656 0.1080 0.0945 0.1349 0.1814 0.1307 0.1710 0.6572 0.3811 0.3183 0.4098 0.5986 0.9071 0.9112 0.2968 0.6179 0.8880 1.2295 1.3885 1.3428 1.2197 0.9624 0.4163 1.9206 0.6295 0.8750 1.5471 1.2242 0.6735 3.5198 0.7904 0.8043 1.7061 1.2487 2.8176 2.2858 1.7551 1.6945 1.2488 1.0015 1.3423 0.9659 1.6321 2.4898 1.6090 1.4357 1.2232 1.4479 1.2188 1.3743 3.3202 1.8608 1.7097 6.9984 1.3965 1.3719 1.7067 3.0726 1.6746 2.1859 1.4093 1.3657 1.9499 11.8420 12.7611 10.0710 16.5238 19.4269 5.5067 5.4100 5.6345 5.6909 5.9264 6.0767 6.0972 6.2189 6.2545 6.3082 6.3878 6.4646 6.5336 8.0533 0.8933 8.9105 2.9434 2.4838 0.8469 1.8526 1.2272 0.0090 5.6864 0.2459 5.6323 0.8750 2.9903 2.5751 9.8693 20.8944 18.0503 0.8212 6.0687 0.0113 15.0734 1.6173 80.6933 37.8127 2.4987 0.0122 0.2782 3.5960 12.0588 70.8285 8.8805 0.0830 30.5681 3.2101 11.1832 7.5041 0.0017 15.8748 2.1964 0.2140 47.2138 2.2403 26.3922 1.2905 17.7598 17.5595 1.1869 0.9894 68.7846 8.7858 5.1762 15.7774 42.6486 28.0083 30.7556 0.4977 6.2364 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