Gaussian 09 GINC-KIMIK2074 CBGUSER 000160924 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:13,14,19,20,21,22,15,16,17,18,5,6,7,8,9,10,3,4,12,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s4;s2s10s11;s5;s6;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11081.inp" -scrdir="/scratch/" chk=000160924.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160924 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 11 12 4 5 9 6 11 7 13 8 14 8 15 16 10 17 12 18 12 23 24 25 26 27 28 19 29 20 30 21 31 22 32 20 33 34 22 35 36 1.2217 1.2217 1.4056 1.4107 1.4869 1.4042 1.4732 1.4106 1.5009 1.3991 1.5034 1.4084 1.4057 1.4054 1.4086 1.41 1.4724 1.4037 1.4961 1.096 1.0961 1.083 1.0962 1.0962 1.0859 1.3952 1.0789 1.3947 1.0811 1.4003 1.0672 1.3894 1.0868 1.391 1.0864 1.0862 1.388 1.0868 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 12 1 1 4 2 2 10 5 5 5 23 23 24 6 6 6 26 26 27 7 7 19 8 8 20 9 9 21 10 10 22 15 15 20 16 16 19 17 17 22 18 18 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 9 9 6 11 11 7 13 13 8 14 14 8 15 15 7 16 16 10 17 17 12 18 18 4 12 12 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 19 29 29 20 30 30 21 31 31 22 32 32 20 33 33 19 34 34 22 35 35 21 36 36 116.223 120.9229 122.854 122.094 119.9275 117.9785 122.7623 124.2082 113.0295 120.6677 121.2917 118.0407 119.356 121.5875 119.0565 118.897 121.5865 119.5166 120.8927 122.9347 116.1726 119.8883 122.0934 118.0183 125.2578 115.5409 119.2013 122.8475 117.9853 119.1673 109.029 108.8579 122.1005 116.0698 100.74 100.2009 109.7892 109.783 118.7248 110.7194 103.7961 103.7118 120.8593 127.5315 111.6088 120.6778 125.3485 113.9736 122.0059 129.4531 108.5399 119.9929 121.3261 118.681 119.9656 120.153 119.8815 119.9243 120.1111 119.9645 120.2437 120.022 119.7343 119.4916 120.2515 120.2569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 12 12 1 1 4 4 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 15 15 33 33 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 6 11 6 11 7 13 7 13 10 17 10 17 8 14 8 14 1 12 1 12 8 15 8 15 23 24 25 23 24 25 7 16 7 16 26 27 28 26 27 28 6 16 6 16 19 29 19 29 20 30 20 30 12 18 12 18 21 31 21 31 2 11 2 11 22 32 22 32 2 10 2 10 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 36 -0.0276 179.9134 179.9952 -0.0637 0.0042 -179.8851 179.9809 0.0916 0.057 -179.9275 -179.9186 0.0969 0.0241 -179.9831 -179.9181 0.0748 -179.9978 0.0144 -0.0543 179.9579 0.0229 -179.9856 179.9234 -0.0851 -64.3563 63.1637 178.9605 115.7449 -116.7351 -0.9383 0.0042 -179.9994 -179.9889 0.0075 -61.1242 60.8135 179.7853 118.8689 -119.1935 -0.2216 -0.0267 179.9768 179.9816 -0.0149 -179.996 -0.2564 -0.0045 179.7351 -179.9717 -0.0137 0.0247 179.9827 0.0017 -179.9943 179.9872 -0.0088 -179.9912 0.4521 0.0236 -179.5331 179.9045 -0.0498 -0.0993 179.9464 -0.0004 179.989 -179.9965 -0.007 0.0969 -179.9465 -179.9141 0.0424 0.0145 179.9527 -179.7634 0.1748 -0.0148 179.996 -179.9774 0.0334 -0.0293 -179.9241 179.6096 -0.2852 -0.0044 179.9819 -179.9941 -0.0078 -0.0048 179.9844 -179.9432 0.0461 0.0189 -179.9674 179.914 -0.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11482 LenP2D= 37596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.76D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00538 0.00599 0.00975 0.01471 0.01544 0.01654 0.01732 0.01782 0.01826 0.01942 0.01977 0.02029 0.02041 0.02046 0.02067 0.02087 0.02095 0.02100 0.02136 0.02165 0.02170 0.02174 0.02197 0.02204 0.02239 0.03224 0.04082 0.04328 0.06643 0.06871 0.07065 0.07348 0.14165 0.15592 0.15853 0.15950 0.15975 0.15991 0.16000 0.16001 0.16022 0.16039 0.16042 0.16209 0.16388 0.16727 0.21995 0.22021 0.22300 0.22682 0.23145 0.23427 0.24000 0.24442 0.24582 0.24788 0.24899 0.24997 0.25680 0.29140 0.30153 0.31337 0.31922 0.32732 0.33867 0.33938 0.34048 0.34159 0.34323 0.34495 0.35175 0.35181 0.35233 0.35255 0.35319 0.35340 0.35705 0.36008 0.36185 0.36435 0.37830 0.39705 0.40164 0.40639 0.41256 0.41792 0.42538 0.44127 0.44489 0.45327 0.45644 0.45835 0.46280 0.46781 0.47250 0.47598 0.63508 0.74329 0.85284 0.89991 0.94746 RFO step: Lambda=-6.60146802D-08. 1 2 3 0.00098171 0.00000123 0.00000000 0.00000118 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.39237 2.38537 2.76437 2.66618 2.82205 2.67561 2.81795 2.74088 2.87800 2.73662 2.86798 2.73618 2.71121 2.71183 2.70413 2.68869 2.79976 2.67900 2.91641 2.09317 2.07733 2.08731 2.07715 2.09179 2.08271 2.64184 2.06562 2.64037 2.06534 2.66607 2.06416 2.65874 2.06933 2.69305 2.07006 2.06949 2.67648 2.07039 2.06890 2.08655 2.05775 2.13883 2.12557 2.05958 2.09604 2.07601 2.15281 2.05250 2.06476 2.14089 2.07735 2.10549 2.11138 2.06601 2.09128 2.12033 2.07152 2.09752 2.14400 2.04128 2.08521 2.11973 2.07443 2.18283 2.06389 2.03644 2.17150 2.11382 1.99329 1.97309 1.95215 1.91346 1.88254 1.86692 1.87097 1.95489 1.93789 1.93944 1.83910 1.89932 1.88934 2.12177 2.08736 2.07374 2.12128 2.08532 2.07634 2.11812 2.09159 2.07279 2.09945 2.06004 2.12320 2.09478 2.09507 2.09328 2.09075 2.09736 2.09507 2.10686 2.08310 2.09319 2.07632 2.10421 2.10199 -0.11933 2.95455 3.03285 -0.17646 0.18302 -2.89129 -2.96967 0.23921 0.47719 -2.63348 -2.65348 0.51903 -0.03774 3.08278 -3.11023 0.01029 2.75943 -0.39040 -0.44868 2.68467 -0.09593 3.01885 2.98225 -0.18616 -1.86062 0.26849 2.34140 1.34741 -2.80667 -0.73376 0.12544 -3.02767 -2.99587 0.13421 -0.44400 1.60677 -2.57246 2.67637 -1.55605 0.54791 -0.06095 3.09183 3.10677 -0.02363 -3.09555 0.01863 0.01982 3.13401 -3.11939 0.04611 0.01082 -3.10686 -0.16742 3.06911 2.94502 -0.10163 -3.09698 0.08467 0.07460 -3.02693 2.84544 -0.39814 -0.38862 2.65098 0.05274 -3.12221 -2.99448 0.11375 0.57352 -2.46981 -2.56042 0.67943 -0.00237 3.12815 -3.11676 0.01375 0.00680 -3.12949 3.12460 -0.01168 0.00128 -3.13051 3.10323 -0.02855 0.02649 3.12880 -3.08051 0.02180 -0.01121 3.12508 3.14145 -0.00545 -0.05333 3.12750 3.07840 -0.02396 0.00007 -0.00004 -0.00002 -0.00006 -0.00006 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00005 0.00005 -0.00004 -0.00002 -0.00002 -0.00010 0.00001 -0.00005 -0.00001 -0.00005 -0.00007 0.00000 0.00001 -0.00004 0.00000 0.00007 0.00000 -0.00006 0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00005 -0.00006 0.00002 -0.00003 -0.00009 0.00011 0.00000 -0.00012 0.00014 0.00000 0.00011 -0.00010 0.00000 0.00001 0.00000 0.00005 -0.00009 0.00004 -0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00004 0.00009 -0.00008 -0.00001 0.00006 0.00011 -0.00016 -0.00001 -0.00011 0.00016 -0.00003 -0.00005 0.00005 0.00009 -0.00012 0.00000 0.00001 0.00007 -0.00005 -0.00001 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-0.00022 -0.00027 -0.00014 -0.00019 -0.00021 -0.00015 -0.00023 -0.00018 0.00015 0.00007 0.00017 0.00010 -0.00018 -0.00007 -0.00023 -0.00012 0.00008 0.00005 0.00014 0.00011 0.00057 0.00047 0.00054 0.00045 0.00005 -0.00001 0.00005 -0.00002 -0.00016 -0.00017 -0.00011 -0.00012 -0.00007 -0.00004 0.00000 0.00003 0.00002 0.00002 0.00006 0.00005 0.00021 0.00022 0.00028 0.00028 -0.00003 -0.00002 -0.00006 -0.00005 2.39250 2.38530 2.76443 2.66614 2.82201 2.67558 2.81785 2.74089 2.87798 2.73666 2.86795 2.73606 2.71122 2.71184 2.70406 2.68869 2.79985 2.67901 2.91630 2.09319 2.07735 2.08727 2.07709 2.09182 2.08273 2.64183 2.06561 2.64036 2.06532 2.66605 2.06418 2.65872 2.06932 2.69306 2.07005 2.06949 2.67651 2.07038 2.06890 2.08661 2.05773 2.13880 2.12554 2.05946 2.09620 2.07601 2.15272 2.05260 2.06475 2.14103 2.07723 2.10549 2.11132 2.06607 2.09135 2.12026 2.07152 2.09753 2.14393 2.04133 2.08515 2.11971 2.07449 2.18288 2.06380 2.03648 2.17151 2.11395 1.99317 1.97309 1.95205 1.91366 1.88247 1.86686 1.87100 1.95502 1.93780 1.93944 1.83921 1.89939 1.88914 2.12174 2.08738 2.07375 2.12126 2.08533 2.07635 2.11808 2.09160 2.07283 2.09942 2.06004 2.12323 2.09478 2.09511 2.09325 2.09076 2.09740 2.09502 2.10685 2.08317 2.09313 2.07635 2.10425 2.10191 -0.11902 2.95482 3.03304 -0.17630 0.18271 -2.89182 -2.96986 0.23880 0.47737 -2.63327 -2.65342 0.51912 -0.03766 3.08321 -3.11011 0.01076 2.75892 -0.39088 -0.44923 2.68415 -0.09598 3.01877 2.98240 -0.18604 -1.85929 0.26965 2.34267 1.34853 -2.80572 -0.73270 0.12500 -3.02803 -2.99665 0.13351 -0.44124 1.60969 -2.56987 2.67948 -1.55277 0.55086 -0.06052 3.09219 3.10723 -0.02325 -3.09587 0.01832 0.01947 3.13366 -3.11960 0.04584 0.01068 -3.10706 -0.16763 3.06896 2.94479 -0.10180 -3.09683 0.08475 0.07478 -3.02683 2.84527 -0.39821 -0.38885 2.65086 0.05282 -3.12216 -2.99434 0.11386 0.57409 -2.46934 -2.55988 0.67988 -0.00232 3.12814 -3.11671 0.01374 0.00663 -3.12965 3.12449 -0.01179 0.00120 -3.13055 3.10323 -0.02852 0.02651 3.12881 -3.08046 0.02184 -0.01100 3.12530 -3.14146 -0.00517 -0.05336 3.12747 3.07834 -0.02401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.007065 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.318075e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 11 12 4 5 9 6 11 7 13 8 14 8 15 16 10 17 12 18 12 23 24 25 26 27 28 19 29 20 30 21 31 22 32 20 33 34 22 35 36 1.266 1.2623 1.4628 1.4109 1.4934 1.4159 1.4912 1.4504 1.523 1.4482 1.5177 1.4479 1.4347 1.435 1.431 1.4228 1.4816 1.4177 1.5433 1.1077 1.0993 1.1046 1.0992 1.1069 1.1021 1.398 1.0931 1.3972 1.0929 1.4108 1.0923 1.4069 1.095 1.4251 1.0954 1.0951 1.4163 1.0956 1.0948 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 12 1 1 4 2 2 10 5 5 5 23 23 24 6 6 6 26 26 27 7 7 19 8 8 20 9 9 21 10 10 22 15 15 20 16 16 19 17 17 22 18 18 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 9 9 6 11 11 7 13 13 8 14 14 8 15 15 7 16 16 10 17 17 12 18 18 4 12 12 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 19 29 29 20 30 30 21 31 31 22 32 32 20 33 33 19 34 34 22 35 35 21 36 36 119.5507 117.9003 122.5461 121.7864 118.0055 120.0942 118.9466 123.347 117.5994 118.3019 122.6637 119.0236 120.6359 120.9729 118.3739 119.8215 121.486 118.6893 120.179 122.8422 116.9565 119.4735 121.4513 118.8561 125.0668 118.252 116.6796 124.4179 121.113 114.2071 113.05 111.8501 109.6331 107.8615 106.9666 107.1988 112.0069 111.033 111.122 105.3729 108.8232 108.2515 121.5684 119.5969 118.8165 121.5405 119.48 118.9657 121.3594 119.8395 118.7623 120.2898 118.0314 121.6503 120.0223 120.0384 119.9363 119.7909 120.17 120.0384 120.7142 119.3526 119.9308 118.9642 120.5622 120.435 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 12 12 1 1 4 4 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 15 15 33 33 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 6 11 6 11 7 13 7 13 10 17 10 17 8 14 8 14 1 12 1 12 8 15 8 15 23 24 25 23 24 25 7 16 7 16 26 27 28 26 27 28 6 16 6 16 19 29 19 29 20 30 20 30 12 18 12 18 21 31 21 31 2 11 2 11 22 32 22 32 2 10 2 10 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 -6.8372 169.2831 173.7693 -10.1104 10.4865 -165.6587 -170.1493 13.7055 27.3407 -150.8875 -152.0334 29.7384 -2.1622 176.6303 -178.203 0.5895 158.1039 -22.3681 -25.7076 153.8204 -5.4965 172.9673 170.8703 -10.666 -106.6054 15.3832 134.1525 77.2008 -160.8106 -42.0413 7.1869 -173.4726 -171.6505 7.6899 -25.4395 92.0611 -147.3912 153.3446 -89.1548 31.3929 -3.4924 177.1488 178.0047 -1.3542 -177.3622 1.0677 1.1355 179.5654 -178.7276 2.6421 0.6201 -178.0102 -9.5925 175.8473 168.7374 -5.8227 -177.4439 4.8513 4.2745 -173.4304 163.0319 -22.8119 -22.2662 151.89 3.0218 -178.8896 -171.5711 6.5175 32.8601 -141.5098 -146.7013 38.9287 -0.1355 179.2298 -178.5773 0.788 0.3895 -179.3063 179.0267 -0.6691 0.0732 -179.3648 177.8021 -1.6359 1.5176 179.2668 -176.5003 1.2488 -0.6422 179.054 -180.0082 -0.312 -3.0555 179.1925 176.3793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 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5.588933 8.541971 8.763448 9.310568 6.924079 9.497119 2.473614 4.351840 9.263207 10.347853 0.000000 6.757451 5.006592 5.461487 6.279138 6.333287 7.682149 7.740017 8.326313 3.969403 3.445330 5.888242 4.669119 6.182767 8.722752 8.765532 9.750448 3.449073 2.178202 10.096564 10.543782 2.185311 1.094817 6.432464 5.292409 7.054271 8.477493 9.068936 9.641971 8.624188 10.326959 4.336417 2.538338 10.899824 11.622988 2.517684 0.000000 0.5093274 0.2209369 0.1597414 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11459 LenP2D= 37399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.368330452482 -919.479975721817 -0.111645269335 -919.581575072660 -0.101599350843 -919.033599183979 0.547975888682 -919.684411231302 -0.650812047324 -919.726108870041 -0.041697638739 -919.726681085494 -0.000572215453 -919.726769133889 -0.000088048395 -919.726795016193 -0.000025882305 -919.726799874062 -0.000004857869 -919.726805603590 -0.000005729528 -919.726548645859 0.000256957731 -919.726560193906 -0.000011548047 -919.726559340066 0.000000853840 -919.726560294951 -0.000000954885 -919.726560305993 -0.000000011042 -919.726560306536 -0.000000000543 -919.726560306757 -0.000000000221 -919.726560306767 -0.000000000010 -919.726560306726 0.000000000041 -919.726560307 20 9.169080923162e+02 -5.472586104740e+03 1.970370382960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43790210e+00 -2.52163637e+00 -3.90842801e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012618208 0.066078875 0.000037803 0.049018405 0.043476121 0.000088404 0.000519092 -0.034112940 -0.000072940 -0.001768601 0.028579843 0.000042460 0.003243934 -0.023939888 0.000195237 0.000568426 0.025818873 -0.000048257 0.002170023 -0.007056332 -0.000006517 -0.011177669 0.007802016 -0.000021771 -0.019252356 -0.010529230 -0.000007193 0.001978054 0.012494002 0.000079074 -0.002638842 -0.044808210 -0.000139265 -0.013574520 -0.042984985 0.000042213 0.012469645 -0.013074211 0.000926156 0.001755238 0.009441939 -0.000162337 -0.035151794 -0.007798209 -0.000259215 -0.031106957 -0.004372729 0.000068053 0.020805892 -0.016611035 -0.000463026 0.006910823 0.000678092 -0.000004069 0.004363743 -0.015113604 -0.000009138 -0.005249985 0.019275203 0.000036354 -0.000824436 -0.000787508 -0.000024665 0.018415524 0.000787699 0.000127849 0.013279925 -0.004872571 0.001670795 0.013584211 -0.004730849 -0.002061225 -0.018990595 0.008713480 -0.000305436 0.008957288 0.006882311 -0.002132427 0.008995826 0.006852897 0.002225877 -0.012654717 -0.010337088 0.000048468 0.011541976 -0.005191635 0.000080201 0.006433346 0.008310877 -0.000028125 -0.016024184 0.002074058 0.000073334 -0.001238648 0.008296474 -0.000004769 -0.003686988 -0.005051325 0.000007243 -0.005682929 0.002951261 0.000001328 -0.000258136 -0.006036182 -0.000000881 0.006888194 -0.001105486 0.000000405 0.066078875 0.014775955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.777655906054 -919.777667984189 -0.000012078135 -919.777667919318 0.000000064871 -919.777668025585 -0.000000106268 -919.777668056336 -0.000000030750 -919.777668059661 -0.000000003325 -919.777668059880 -0.000000000220 -919.777668059944 -0.000000000063 -919.777668059926 0.000000000018 -919.777668060 9 9.151683191021e+02 -5.421245204660e+03 1.945598639332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765330 -18.765200 -9.993446 -9.992347 -9.944262 -9.943778 -9.940545 -9.938709 -9.935254 -9.933349 -9.933288 -9.931455 -9.929947 -9.926208 -9.925851 -9.925519 -9.925268 -9.923233 -9.922136 -9.922052 -9.907536 -9.892498 -0.969084 -0.944545 -0.822598 -0.803751 -0.770761 -0.745837 -0.728167 -0.705434 -0.688776 -0.675006 -0.665589 -0.642241 -0.605873 -0.592141 -0.578738 -0.552572 -0.550384 -0.522513 -0.502735 -0.481322 -0.471605 -0.459604 -0.435620 -0.430703 -0.418267 -0.411096 -0.407378 -0.401762 -0.401399 -0.389751 -0.384566 -0.379371 -0.377955 -0.371773 -0.363557 -0.356665 -0.353872 -0.345630 -0.341325 -0.336255 -0.333316 -0.325664 -0.319078 -0.310167 -0.304452 -0.296181 -0.263781 -0.257093 -0.247750 -0.233110 -0.226608 -0.206002 -0.192484 -0.134107 -0.098360 -0.075511 -0.049265 -0.039028 -0.017575 -0.008173 0.040798 0.072016 0.081048 0.091603 0.094568 0.103189 0.111119 0.112208 0.117830 0.120714 0.129752 0.131683 0.140556 0.141015 0.148119 0.156285 0.159401 0.169305 0.177046 0.179476 0.187057 0.192483 0.201940 0.208075 0.215629 0.222031 0.224831 0.228025 0.236627 0.239192 0.244694 0.252730 0.259386 0.265559 0.269631 0.274441 0.277142 0.280264 0.290412 0.293253 0.299818 0.301100 0.317970 0.325091 0.326668 0.333494 0.337492 0.342268 0.346019 0.350559 0.355210 0.360416 0.362788 0.365459 0.371250 0.373087 0.376020 0.381970 0.387626 0.394452 0.399134 0.404819 0.407227 0.415237 0.420428 0.423423 0.429369 0.435068 0.443045 0.449755 0.463352 0.470944 0.480588 0.487672 0.493227 0.501316 0.509500 0.519591 0.530013 0.542017 0.553916 0.561163 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13257 0.85908 0.98007 0.87789 1.30631 1.05243 0.99452 0.40815 0.21816 0.33590 1.13257 0.85909 0.98216 0.86695 1.15462 1.21608 0.98138 0.33191 0.32635 0.30254 1.17433 0.81372 0.74313 0.51784 0.90302 0.90970 0.78925 -0.13000 -0.16138 0.21930 1.17431 0.81375 0.74124 0.52418 0.91125 0.89798 0.80439 -0.02326 -0.17213 0.24024 1.17438 0.81375 0.74831 0.45851 0.91263 0.89565 0.76433 0.04317 -0.02660 0.19069 1.17444 0.81370 0.75634 0.46321 0.91704 0.91671 0.71745 0.06990 -0.09861 0.19947 1.17435 0.81373 0.75078 0.48632 0.91923 0.91244 0.77164 -0.07016 -0.22115 0.20021 1.17433 0.81374 0.75003 0.49050 0.91872 0.90980 0.78147 -0.07029 -0.23330 0.20679 1.17435 0.81372 0.74913 0.49910 0.90744 0.90755 0.78089 -0.13955 -0.05644 0.13508 1.17432 0.81376 0.74966 0.48834 0.92483 0.89435 0.80021 -0.11642 -0.11244 0.15735 1.17458 0.81365 0.78203 0.44540 0.90648 0.84766 0.72518 0.21949 0.09478 0.16039 1.17458 0.81368 0.78464 0.42712 0.85427 0.89333 0.73514 0.19347 0.14120 0.14749 1.17417 0.81425 0.71922 0.75643 0.94938 0.87259 0.91522 0.28517 0.15903 0.22098 1.17415 0.81427 0.72143 0.73529 0.94810 0.86819 0.92813 0.22835 0.14972 0.23343 1.17436 0.81397 0.75141 0.56438 0.91882 0.93970 0.75994 0.02835 0.18983 0.25780 1.17437 0.81396 0.75328 0.55909 0.91293 0.94883 0.75204 0.04743 0.18375 0.24352 1.17437 0.81396 0.75244 0.55784 0.93484 0.89431 0.78852 0.09364 0.15503 0.21586 1.17440 0.81395 0.75564 0.57574 0.93065 0.91645 0.75720 0.12902 0.13020 0.21164 1.17442 0.81408 0.75535 0.54340 0.93474 0.92225 0.74620 0.08126 0.05250 0.23231 1.17440 0.81410 0.75409 0.54406 0.94230 0.91129 0.75409 0.14059 -0.01064 0.23704 1.17443 0.81410 0.75702 0.53666 0.91717 0.90755 0.77409 -0.01691 0.16480 0.21322 1.17441 0.81413 0.75494 0.54452 0.94033 0.89032 0.77624 0.12819 0.01791 0.19563 0.50775 0.26295 0.51126 0.21227 0.50997 0.24730 0.50478 0.21666 0.50358 0.24571 0.51300 0.27160 0.51873 0.22536 0.51727 0.23269 0.51861 0.21253 0.51057 0.20168 0.51566 0.25093 0.51548 0.24948 0.51545 0.24937 0.51463 0.24421 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.165094 -0.153658 0.221084 0.088049 0.025177 0.070348 0.262614 0.258215 0.228731 0.226049 -0.169634 -0.164898 -0.866441 -0.801059 -0.398550 -0.389201 -0.380811 -0.394891 -0.256508 -0.261312 -0.242126 -0.236609 0.229301 0.276473 0.242730 0.278554 0.250710 0.215402 0.255912 0.250041 0.268863 0.287747 0.233417 0.235042 0.235179 0.241155 0.00000 -1.35188507e+00 -2.41830770e+00 -4.09784873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4361 -6.1467 -1.0416 7.1186 -108.4777 -127.4237 -132.8186 -15.6918 -3.9772 -0.6081 14.4290 -4.5171 -9.9119 -15.6918 -3.9772 -0.6081 -17.8915 -60.9378 -9.5068 -42.9812 -43.6107 -27.3213 3.6640 3.6605 -13.8793 1.8571 -5191.6390 -2635.3125 -304.6338 -110.1545 -78.4842 -103.2533 -11.8295 -84.1811 -50.9712 -1366.9237 -1167.7560 -490.4625 -40.1140 -81.4748 -9.3743 0 -919.7776681 6.997E-9 2.111E-5 10.7275757,-3.3583169,-7.3692588,-11.6664547,-2.9569414,-0.4521193 C01 [X(C20H14O2)] -1.3518851 -2.4183077 -0.4097849 @ -0.000005818 0.000067835 -0.000022188 -0.000022662 -0.000033380 -0.000010632 0.000006882 -0.000012165 0.000000931 0.000001043 0.000029606 -0.000006668 0.000006476 0.000002769 0.000002618 0.000010496 0.000015493 0.000010743 -0.000020223 0.000055548 -0.000012323 0.000011385 -0.000044314 0.000004014 0.000024843 0.000023593 0.000026266 -0.000021223 -0.000026273 -0.000003229 0.000013668 -0.000124613 0.000035250 -0.000003423 0.000087000 -0.000011552 0.000004062 0.000019593 0.000007720 0.000003338 -0.000014597 -0.000001171 0.000017266 -0.000020922 0.000001934 -0.000006540 0.000002453 0.000002386 -0.000010753 0.000000350 -0.000007131 0.000015701 -0.000013085 0.000001858 0.000000994 -0.000008991 0.000009925 0.000005244 0.000002587 -0.000002324 -0.000019954 -0.000013619 -0.000005179 -0.000001877 0.000026225 0.000003444 0.000010473 -0.000006137 -0.000010020 0.000006684 0.000003494 -0.000002486 -0.000004612 -0.000008774 -0.000005016 -0.000002730 0.000001606 0.000004338 -0.000012282 -0.000002134 0.000004208 0.000014205 0.000016558 -0.000009177 0.000008093 -0.000003232 -0.000000117 -0.000010208 -0.000017254 0.000004587 -0.000021042 -0.000006884 -0.000007782 -0.000001701 0.000000807 -0.000003979 0.000000910 0.000002189 -0.000004394 -0.000000973 -0.000005537 0.000010584 0.000006933 0.000006382 -0.000000643 -0.000002678 -0.000002175 -0.000004794 272.21279999999985 AuxInfo=1/0/N:13,14,19,20,21,22,15,16,17,18,5,6,7,8,9,10,3,4,12,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s4;s2s10s11;s5;s6;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000160924 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:13,14,19,20,21,22,15,16,17,18,5,6,7,8,9,10,3,4,12,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s4;s2s10s11;s5;s6;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7436.inp" -scrdir="/scratch/" chk=000160924-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 000160924 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000026 0.009725 0.002072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.221504e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.7006005240 248 584 248 75 75 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:13,14,19,20,21,22,15,16,17,18,5,6,7,8,9,10,3,4,12,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s4;s2s10s11;s5;s6;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863183 0.000000 3.696866 4.132377 0.000000 2.448597 3.682281 1.462845 0.000000 4.912855 5.441037 1.410882 2.483205 0.000000 2.977080 4.796593 2.515277 1.415869 2.908208 0.000000 5.198423 6.283710 2.464781 2.843844 1.450414 2.505822 0.000000 4.409581 6.029324 2.873591 2.458883 2.518039 1.448157 1.447926 0.000000 4.060515 3.677311 1.493365 2.532689 2.547101 3.847278 3.853391 4.359241 0.000000 3.604355 2.429513 2.535015 2.958775 3.791394 4.369771 4.987025 5.222790 1.430964 0.000000 1.265988 2.447117 2.532221 1.491194 3.819481 2.519065 4.331235 3.834364 2.871255 2.540059 0.000000 2.415398 1.262285 2.918635 2.583029 4.273280 3.848368 5.161002 5.001186 2.515740 1.481569 1.543296 0.000000 6.262197 6.299739 2.583094 3.897839 1.522970 4.416150 2.543597 3.881778 3.066405 4.368534 5.084509 5.190663 0.000000 2.805753 5.114872 3.922196 2.574388 4.420690 1.517669 3.882560 2.555995 5.105125 5.331518 2.982741 4.444528 5.919109 0.000000 6.608153 7.675270 3.781324 4.277794 2.510763 3.803169 1.434713 2.475744 5.043292 6.274582 5.765778 6.557733 2.906690 5.025862 0.000000 5.373778 7.269658 4.304447 3.783364 3.814619 2.515412 2.480077 1.435037 5.786024 6.635399 5.032780 6.312277 5.019961 2.940779 2.818798 0.000000 5.356697 4.856917 2.561073 3.807909 3.085309 5.011282 4.472161 5.265726 1.422793 2.432665 4.230348 3.787876 3.005583 6.353125 5.399743 6.641839 0.000000 4.690871 2.919398 3.844214 4.366996 4.984529 5.780688 6.279668 6.614946 2.484834 1.417664 3.799743 2.496426 5.271906 6.696965 7.494904 8.033880 2.819058 0.000000 7.255605 8.647338 4.932867 5.128110 3.796101 4.303902 2.472419 2.855983 6.290105 7.459164 6.592154 7.570907 4.302740 5.212477 1.397998 2.441668 6.724969 8.739144 0.000000 6.721668 8.470522 5.146259 4.929156 4.311834 3.797805 2.862148 2.471695 6.606288 7.616674 6.282725 7.466477 5.195857 4.334533 2.445188 1.397226 7.265564 8.979078 1.425101 0.000000 6.125145 5.115035 3.853319 4.970429 4.467462 6.268791 5.873866 6.640164 2.470624 2.808081 5.074757 4.279981 4.216489 7.523546 6.776448 8.030016 1.410823 2.432171 8.117085 8.675957 0.000000 5.865624 4.324244 4.366941 5.210989 5.264234 6.606860 6.659749 7.231646 2.874652 2.449751 4.918905 3.789097 5.213313 7.687488 7.716833 8.656193 2.457151 1.406943 9.034667 9.455781 1.416330 0.000000 6.908166 7.102808 3.252623 4.572709 2.206202 5.039749 3.003357 4.383545 3.606509 4.997774 5.779203 5.938949 1.107657 6.551497 3.060326 5.401391 3.176745 5.792389 4.394915 5.415876 4.321196 5.518598 0.000000 6.315422 5.870855 2.728131 4.136154 2.184954 4.930307 3.457095 4.663776 2.686419 3.841807 5.072499 4.847665 1.099276 6.404551 3.978300 5.909812 2.457312 4.536760 5.370813 6.206597 3.454291 4.379491 1.783885 0.000000 6.905725 6.916062 3.362545 4.506326 2.161000 4.802095 2.707936 4.072939 3.999874 5.195211 5.746211 5.885339 1.104558 6.239736 2.685384 5.029567 4.044201 6.116682 3.989477 5.008351 5.183276 6.113084 1.777922 1.773841 0.000000 2.183230 4.387726 4.178056 2.742534 4.921974 2.182135 4.634958 3.446291 5.145563 5.072747 2.603221 3.947210 6.383164 1.099178 5.873337 3.979112 6.493242 6.363541 6.176119 5.360393 7.533682 7.493334 7.108198 6.705086 6.733975 0.000000 2.960965 5.632501 4.452039 3.123204 4.987019 2.175890 4.420668 3.079602 5.555673 5.794705 3.406947 4.943097 6.508021 1.106927 5.503738 3.266361 6.716058 7.109618 5.592673 4.621752 7.862423 8.053811 7.002487 7.032559 6.927754 1.754588 0.000000 3.827023 5.952979 4.638740 3.423325 4.883297 2.173362 4.090064 2.699781 5.931580 6.225479 3.965833 5.345992 6.316311 1.102125 5.015992 2.615868 7.161102 7.610828 4.957732 3.916825 8.383666 8.593381 6.972695 6.889033 6.458555 1.790142 1.790007 0.000000 7.341364 8.117422 4.133959 4.927489 2.736829 4.691041 2.191420 3.469558 5.176369 6.489411 6.388184 6.985355 2.518605 6.007736 1.093078 3.911603 5.273986 7.584546 2.149965 3.429427 6.574813 7.626402 2.454710 3.586741 2.141997 6.795818 6.500231 6.053148 0.000000 5.251336 7.419909 4.955186 4.142528 4.701227 2.744389 3.471620 2.190319 6.404069 7.092869 5.167056 6.566388 6.004419 2.564409 3.911484 1.092929 7.368843 8.502652 3.427786 2.150770 8.723286 9.239718 6.415833 6.836146 6.056357 3.607842 2.717687 2.026969 5.004093 0.000000 5.964895 5.816750 2.794653 4.141993 2.847351 5.136714 4.129418 5.106459 2.182671 3.429847 4.857532 4.676315 2.519207 6.566248 4.831705 6.387952 1.092307 3.909783 6.152997 6.832313 2.160230 3.435751 2.344117 2.231529 3.594641 6.878139 6.881803 7.301794 4.580036 7.205138 0.000000 4.816291 2.594311 4.693996 4.976922 5.906564 6.359925 7.137982 7.335539 3.458399 2.160555 4.123750 2.670958 6.270515 7.089205 8.405464 8.728487 3.913112 1.095040 9.609280 9.755155 3.438837 2.189857 6.849681 5.528006 7.060501 6.597413 7.499533 8.007672 8.553114 9.104098 5.003457 0.000000 8.348995 9.688256 5.902412 6.196689 4.673978 5.399321 3.462358 3.951406 7.196944 8.418084 7.669413 8.605468 4.917627 6.277636 2.165075 3.432332 7.502082 9.655771 1.095428 2.188370 8.865447 9.860391 4.868007 5.993394 4.473275 7.248896 6.629648 5.961106 2.473273 4.328255 6.835264 10.557924 0.000000 7.516054 9.407528 6.215153 5.903273 5.406600 4.679183 3.957178 3.462457 7.680266 8.662816 7.194482 8.441806 6.259174 4.958050 3.435461 2.165535 8.344310 10.036306 2.189224 1.095128 9.754936 10.534012 6.433837 7.281795 6.018693 5.991919 5.138150 4.382196 4.328770 2.476934 7.892353 10.790848 2.519965 0.000000 7.152619 6.193597 4.728414 5.923957 5.137454 7.162835 6.516972 7.402318 3.454745 3.902890 6.118598 5.371880 4.649203 8.465766 7.259781 8.749517 2.169360 3.426673 8.606128 9.279909 1.095603 2.180556 4.528121 3.902581 5.588933 8.541970 8.763449 9.310568 6.924078 9.497118 2.473614 4.351839 9.263206 10.347852 0.000000 6.757451 5.006591 5.461487 6.279139 6.333287 7.682148 7.740017 8.326313 3.969402 3.445330 5.888242 4.669119 6.182767 8.722751 8.765533 9.750449 3.449073 2.178202 10.096564 10.543782 2.185311 1.094817 6.432463 5.292409 7.054271 8.477493 9.068937 9.641971 8.624187 10.326959 4.336418 2.538338 10.899824 11.622987 2.517684 0.000000 C20H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:13,14,19,20,21,22,15,16,17,18,5,6,7,8,9,10,3,4,12,11,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s4;s2s10s11;s5;s6;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5093275 0.2209369 0.1597414 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= 12880 NPrTT= 66934 LenC2= 11459 LenP2D= 37399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.436291925393 -919.529437021655 -0.093145096261 -919.608175378753 -0.078738357098 -919.118671964180 0.489503414573 -919.747680985907 -0.629009021727 -919.775700287882 -0.028019301976 -919.777471640731 -0.001771352849 -919.777515475608 -0.000043834877 -919.777540445753 -0.000024970146 -919.777542843095 -0.000002397342 -919.777670047848 -0.000127204753 -919.777669855326 0.000000192522 -919.777670311063 -0.000000455737 -919.777670432498 -0.000000121435 -919.777670488105 -0.000000055607 -919.777670490672 -0.000000002567 -919.777670490754 -0.000000000083 -919.777670490784 -0.000000000029 -919.777670490838 -0.000000000055 -919.777670491 19 9.151683140492e+02 -5.421245226030e+03 1.945598640966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408890. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.53D+03 2.57D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.11D+02 1.63D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.08D+00 7.21D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.40D-04 1.16D-03. 86 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.28D-08 2.17D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.48D-11 2.14D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.25D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.264 8.354 254.665 1.391 3.826 103.754 811.297 85.153 597.621 9.814 17.358 188.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3666.400S Tue Sep 5 14:59:05 2017 -18.76534 -18.76520 -9.99345 -9.99235 -9.94427 -9.94378 -9.94054 -9.93870 -9.93525 -9.93335 -9.93329 -9.93146 -9.92995 -9.92621 -9.92585 -9.92552 -9.92527 -9.92323 -9.92213 -9.92205 -9.90754 -9.89250 -0.96909 -0.94455 -0.82260 -0.80375 -0.77076 -0.74584 -0.72817 -0.70543 -0.68878 -0.67501 -0.66559 -0.64224 -0.60587 -0.59214 -0.57874 -0.55257 -0.55038 -0.52251 -0.50274 -0.48132 -0.47161 -0.45960 -0.43562 -0.43070 -0.41827 -0.41110 -0.40738 -0.40176 -0.40140 -0.38975 -0.38457 -0.37937 -0.37796 -0.37177 -0.36356 -0.35667 -0.35387 -0.34563 -0.34132 -0.33626 -0.33332 -0.32566 -0.31908 -0.31017 -0.30445 -0.29618 -0.26378 -0.25709 -0.24775 -0.23311 -0.22661 -0.20600 -0.19249 -0.13411 -0.09836 -0.07551 -0.04927 -0.03903 -0.01757 -0.00817 0.04080 0.07201 0.08105 0.09160 0.09457 0.10319 0.11112 0.11221 0.11783 0.12071 0.12975 0.13168 0.14056 0.14102 0.14811 0.15628 0.15940 0.16931 0.17704 0.17947 0.18706 0.19248 0.20194 0.20807 0.21562 0.22204 0.22483 0.22802 0.23662 0.23919 0.24470 0.25272 0.25939 0.26557 0.26963 0.27445 0.27714 0.28026 0.29041 0.29325 0.29982 0.30111 0.31796 0.32508 0.32668 0.33350 0.33748 0.34227 0.34602 0.35056 0.35522 0.36041 0.36279 0.36546 0.37125 0.37309 0.37603 0.38197 0.38762 0.39446 0.39914 0.40482 0.40724 0.41525 0.42042 0.42341 0.42937 0.43508 0.44305 0.44975 0.46335 0.47095 0.48060 0.48768 0.49321 0.50132 0.50950 0.51959 0.53002 0.54202 0.55392 0.56117 0.56518 0.57716 0.57970 0.59656 0.60525 0.61440 0.62139 0.62812 0.62920 0.64311 0.66938 0.67741 0.67949 0.70801 0.71840 0.73464 0.76966 0.79316 0.80390 0.81426 0.83942 0.85542 0.86352 0.88986 0.90720 0.91221 0.92177 0.93209 0.93633 0.95579 0.96588 0.97702 0.98446 0.98956 0.99656 1.00531 1.04344 1.04685 1.07593 1.09198 1.10792 1.11647 1.12996 1.13434 1.14771 1.16104 1.16483 1.18921 1.21663 1.22380 1.22996 1.23946 1.25352 1.26166 1.29196 1.32817 1.37448 1.39307 1.46038 1.47817 1.65793 1.72483 22.24223 22.41102 22.46874 22.52961 22.55635 22.56059 22.56295 22.59126 22.61354 22.62576 22.63161 22.64669 22.66570 22.68170 22.69557 22.72302 22.76023 22.76873 22.77390 22.83104 41.52880 41.55833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.165063 -0.153666 0.221232 0.088159 0.025147 0.070282 0.262513 0.258194 0.228686 0.226024 -0.169799 -0.164853 -0.866441 -0.801044 -0.398538 -0.389126 -0.380741 -0.394876 -0.256515 -0.261341 -0.242157 -0.236597 0.229301 0.276472 0.242733 0.278557 0.250710 0.215397 0.255912 0.250028 0.268853 0.287743 0.233419 0.235054 0.235187 0.241150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.165063 -0.153666 0.221232 0.088159 0.025147 0.070282 0.262513 0.258194 0.228686 0.226024 -0.169799 -0.164853 -0.117934 -0.056380 -0.142626 -0.139098 -0.111888 -0.107133 -0.023097 -0.026286 -0.006970 0.004554 0.00000 -1.33689275e+00 -2.44439976e+00 -2.84919121e-01 3.85263778e+02 8.35401267e+00 2.54665338e+02 1.39066148e+00 3.82591303e+00 1.03753889e+02 -7.8522 -0.0005 -0.0004 -0.0003 5.3337 6.0097 42.9580 48.0092 79.1714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9267 47.9938 79.1683 105.9375 122.0447 131.0977 133.8009 179.1466 205.2918 254.5340 271.7255 280.7416 306.4834 322.6065 342.1106 352.8376 370.6639 378.7317 410.1321 440.7319 451.5333 458.3847 471.1322 514.3560 519.5546 538.0155 559.1121 588.6423 608.1084 645.3561 660.9674 682.4903 702.8388 729.4779 752.1860 769.2588 775.1240 800.4781 813.9239 836.8420 855.6738 881.7291 903.6673 926.8345 964.3151 975.3241 983.3711 995.0838 1000.8529 1006.0292 1032.6730 1037.3782 1038.0573 1048.4717 1064.7042 1079.8050 1100.4190 1123.2385 1149.6719 1177.6962 1184.6962 1222.3771 1233.5432 1271.1858 1283.4332 1301.1297 1353.9189 1354.9332 1383.2386 1397.5410 1400.4227 1409.7911 1417.4615 1431.6517 1441.5218 1456.7646 1468.6908 1474.6442 1479.5895 1492.5767 1513.9556 1544.0190 1566.0569 1574.2129 1578.4445 1590.4415 1610.5686 1618.2761 2976.1006 2990.8250 3053.3695 3073.0068 3111.1102 3118.2480 3133.6224 3134.6493 3147.9506 3150.3290 3165.1472 3168.0992 3176.3543 3179.6608 4.2916 5.4118 3.4674 1.8098 3.0608 3.5112 3.8233 3.8745 4.6206 4.5879 1.6636 3.6757 5.9890 6.6667 5.5509 4.3997 4.7545 2.5140 3.0061 4.5831 4.8986 3.5255 5.1261 5.6716 4.2373 5.2255 3.5461 6.1904 3.3160 5.9533 5.2782 5.5786 4.5371 4.9494 4.7262 1.3592 1.5799 2.4880 4.6611 4.4034 5.6445 1.6590 1.4775 4.1521 1.3804 1.7989 2.0196 1.3380 1.5020 2.6101 1.8200 2.4774 1.5795 1.9344 2.3290 2.2099 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