Gaussian 09 GINC-KIMIK2069 CBGUSER 000176552 EM64L-G09RevD.01 20-Sep-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 324.1883127999998 0 1 AuxInfo=1/0/N:23,19,24,18,21,15,22,14,13,11,16,9,20,8,12,10,17,4,1,2,3,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36FFFFO1NN2C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s7s9;s6;s5s6;s7s12;s8;s9;s10;s1s2s3s11;s14;s15s18;s4s16;s16;s20;s21;s22s23;s11;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8379.inp" -scrdir="/scratch/" chk=000176552.chk nprocshared=4 mem=3800MB #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 000176552 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 19 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 2 2 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 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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 18 18 19 20 21 21 22 22 23 23 24 17 17 17 20 12 8 11 12 10 13 9 14 10 15 16 17 25 26 13 27 28 18 29 19 30 20 21 19 31 32 22 23 33 24 34 24 35 36 1.3515 1.3501 1.35 1.3406 1.2337 1.4376 1.4627 1.4 1.2902 1.4477 1.4104 1.4092 1.4933 1.407 1.4914 1.5081 1.0901 1.0971 1.5081 1.0957 1.0955 1.3973 1.084 1.3914 1.0875 1.3896 1.3897 1.3879 1.0862 1.0857 1.3949 1.3949 1.0861 1.395 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 10 6 6 9 8 8 10 7 7 9 6 6 6 17 17 25 5 5 6 7 7 7 12 12 27 8 8 18 9 9 19 10 10 20 1 1 1 2 2 3 14 14 19 15 15 18 4 4 16 16 16 23 20 20 24 21 21 24 22 22 23 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 13 9 14 14 10 15 15 9 16 16 17 25 26 25 26 26 6 13 13 12 27 28 27 28 28 18 29 29 19 30 30 20 21 21 2 3 11 3 11 11 19 31 31 18 32 32 16 22 22 23 33 33 24 34 34 24 35 35 23 36 36 118.0418 123.944 117.9479 117.7098 123.1122 119.3452 117.5392 122.561 120.4672 116.8992 124.0226 117.0636 118.9095 111.6471 113.0597 108.7156 111.7328 107.397 103.7894 124.3374 119.3564 116.2559 106.6053 109.0355 114.014 108.5547 112.1827 106.3314 121.5727 123.0595 115.2941 120.5929 121.2108 118.1963 119.7648 119.4878 120.7474 107.6338 107.6347 110.4679 108.1016 111.4199 111.4185 120.0822 119.9172 119.9934 119.6501 120.1471 120.2013 120.9359 119.4452 119.6189 119.6415 122.4149 117.9076 120.0082 119.9837 120.0081 119.9857 120.0333 119.9789 119.9983 119.9971 120.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 8 8 8 12 12 12 8 8 11 11 13 13 10 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 10 10 7 7 9 9 6 6 6 25 25 25 26 26 26 5 5 5 6 6 6 8 8 29 29 9 9 30 30 10 10 21 21 10 10 20 20 14 14 31 31 4 4 16 16 16 16 33 33 20 20 34 34 21 21 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 11 11 11 11 11 11 12 12 12 12 10 10 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 14 9 14 17 25 26 17 25 26 5 13 5 13 9 16 12 27 28 10 15 10 15 18 29 18 29 7 16 7 16 19 30 19 30 20 21 20 21 1 2 3 1 2 3 1 2 3 7 27 28 7 27 28 19 31 19 31 18 32 18 32 4 22 4 22 23 33 23 33 15 32 15 32 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 36 151.4007 -27.9161 -31.6273 149.0559 -81.6544 45.3535 160.0453 101.1891 -131.8031 -17.1112 174.7667 -7.8358 -8.2587 169.1388 -0.7383 178.4973 -73.9592 169.0302 50.3866 -6.2257 176.9693 173.1027 -3.7023 -177.8917 -1.1615 2.7537 179.4839 46.6382 -132.5842 -136.4496 44.328 2.2931 -177.615 -174.6875 5.4043 30.7412 -149.2792 -149.9825 29.9971 179.8759 -60.5361 60.2877 52.1519 171.74 -67.4362 -61.0384 58.5497 179.3735 -104.6854 12.6441 129.8494 77.7801 -164.8904 -47.6851 -0.3245 178.6952 -177.2937 1.726 0.2312 179.7967 -179.8579 -0.2924 -0.0131 179.9874 -179.9924 0.0081 -179.9586 2.2717 0.0208 -177.7489 -1.2097 179.225 179.7714 0.2061 179.9792 -0.0376 -0.0213 179.9619 -0.0365 -179.5111 177.833 -1.6416 0.0056 179.8932 -179.9776 -0.09 0.0234 -179.8642 179.4983 -0.3893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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= 14196 NPrTT= 74460 LenC2= 12451 LenP2D= 40079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00618 0.00764 0.01006 0.01216 0.01444 0.01564 0.01777 0.01883 0.01908 0.02030 0.02071 0.02092 0.02151 0.02155 0.02156 0.02159 0.02173 0.02180 0.02189 0.02199 0.02207 0.02218 0.02256 0.02497 0.02995 0.03842 0.04244 0.05510 0.07383 0.08103 0.08297 0.08620 0.09281 0.11443 0.12052 0.12781 0.15503 0.15833 0.15997 0.16000 0.16002 0.16006 0.16015 0.16043 0.18853 0.21002 0.21801 0.21985 0.22115 0.22423 0.22547 0.23005 0.24024 0.24159 0.24412 0.24835 0.24892 0.24984 0.25073 0.25256 0.25550 0.26880 0.29443 0.30685 0.31852 0.32186 0.33615 0.34127 0.34182 0.34351 0.34781 0.35106 0.35243 0.35257 0.35271 0.35280 0.35299 0.35406 0.35543 0.36518 0.36984 0.39557 0.40348 0.41495 0.42367 0.43045 0.43270 0.44000 0.45570 0.46213 0.46451 0.46545 0.47142 0.47824 0.49155 0.50930 0.53933 0.55515 0.56999 0.67248 0.90177 RFO step: Lambda=-1.52398153D-07. 1 2 3 0.00152249 0.00000129 0.00000000 0.00000100 0.00000014 0.00000014 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 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 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 2.67526 2.65870 2.68555 2.65388 2.37770 2.72903 2.77594 2.68590 2.48782 2.80571 2.70036 2.68058 2.82854 2.68803 2.82715 2.89370 2.08127 2.08744 2.89226 2.07686 2.10144 2.65920 2.06908 2.65858 2.06916 2.67626 2.68760 2.67486 2.06936 2.06850 2.65522 2.66504 2.07032 2.66881 2.06716 2.67358 2.06836 2.06917 2.09269 2.15558 2.03313 2.05847 2.11784 2.07511 2.08947 2.13113 2.06833 2.08338 2.17303 2.05612 2.05403 1.95866 1.96861 1.87234 1.87792 1.88009 1.90392 2.12134 2.16365 1.99759 1.91481 1.89648 1.95818 1.87507 1.90572 1.91172 2.10800 2.09158 2.08354 2.12088 2.06711 2.09518 2.14865 2.09411 2.03967 1.87538 1.85736 1.92218 1.85489 1.97490 1.97248 2.09415 2.08909 2.09995 2.08538 2.09723 2.10058 2.09319 2.04372 2.14556 2.11879 2.07004 2.09407 2.07489 2.08250 2.12579 2.09347 2.09164 2.09804 2.09379 2.08792 2.10147 2.30505 -0.79434 -0.90308 2.28072 -1.33170 0.79289 2.88978 1.87187 -2.28672 -0.18983 -2.99591 0.18172 0.08124 -3.02431 -0.00717 3.13884 -1.27781 2.96008 0.84367 0.09003 -3.07988 -3.09411 0.01917 3.09208 -0.06173 -0.00801 3.12136 0.72499 -2.42101 -2.38805 0.74913 -0.01887 3.12956 3.09520 -0.03956 0.75404 -2.34418 -2.38345 0.80152 -3.10221 -1.00300 1.10631 1.00536 3.10457 -1.06930 -1.04511 1.05410 -3.11977 -1.92516 0.13350 2.20537 1.17940 -3.04513 -0.97326 -0.00416 3.13410 -3.13359 0.00468 0.00698 -3.13160 -3.14156 0.00305 0.09888 -3.08456 -3.08483 0.01492 3.08004 -0.03598 -0.02083 -3.13684 0.00475 -3.13986 -3.13350 0.00508 3.10217 -0.03526 0.00132 -3.13612 0.01072 -3.12272 3.12639 -0.00705 -0.01222 3.13371 3.12511 -0.01215 0.00636 -3.13960 3.13976 -0.00620 0.00003 -0.00009 0.00007 0.00005 -0.00010 -0.00008 0.00003 0.00009 0.00003 0.00010 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 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 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0.00006 0.00007 0.00019 -0.00009 -0.00010 0.00003 0.00001 -0.00002 0.00002 0.00023 -0.00026 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00007 -0.00007 -0.00002 0.00010 0.00001 -0.00005 0.00004 -0.00002 -0.00009 0.00010 0.00006 -0.00008 0.00002 -0.00005 0.00003 0.00002 -0.00042 -0.00044 -0.00074 -0.00075 -0.00188 -0.00260 -0.00205 -0.00158 -0.00229 -0.00175 0.00052 0.00054 0.00021 0.00023 0.00006 -0.00033 -0.00030 -0.00017 -0.00015 0.00012 -0.00018 0.00013 -0.00017 0.00013 0.00001 0.00011 0.00000 0.00018 0.00057 0.00048 0.00087 0.00011 -0.00004 -0.00019 -0.00033 0.00027 0.00039 -0.00010 0.00003 -0.00105 -0.00087 -0.00088 -0.00026 -0.00008 -0.00008 -0.00084 -0.00066 -0.00066 -0.00015 -0.00044 -0.00020 -0.00016 -0.00045 -0.00022 0.00000 -0.00003 0.00012 0.00009 0.00000 0.00013 0.00015 0.00028 0.00030 0.00020 0.00018 0.00008 -0.00018 -0.00015 -0.00006 -0.00004 -0.00006 -0.00019 -0.00003 -0.00015 -0.00011 -0.00011 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00007 -0.00010 -0.00007 -0.00011 0.00008 0.00012 0.00008 0.00012 2.67534 2.65857 2.68584 2.65399 2.37760 2.72880 2.77602 2.68610 2.48790 2.80597 2.70026 2.68060 2.82856 2.68804 2.82695 2.89369 2.08118 2.08741 2.89222 2.07683 2.10131 2.65920 2.06912 2.65858 2.06914 2.67622 2.68767 2.67484 2.06934 2.06848 2.65518 2.66494 2.07032 2.66878 2.06714 2.67357 2.06835 2.06914 2.09268 2.15544 2.03325 2.05852 2.11788 2.07511 2.08942 2.13095 2.06846 2.08343 2.17286 2.05622 2.05410 1.95845 1.96821 1.87254 1.87772 1.88022 1.90445 2.12136 2.16377 1.99744 1.91457 1.89631 1.95824 1.87516 1.90593 1.91178 2.10799 2.09150 2.08363 2.12075 2.06717 2.09525 2.14884 2.09401 2.03956 1.87541 1.85737 1.92217 1.85491 1.97513 1.97221 2.09415 2.08909 2.09994 2.08544 2.09723 2.10051 2.09312 2.04369 2.14565 2.11881 2.06999 2.09411 2.07487 2.08241 2.12589 2.09353 2.09156 2.09807 2.09374 2.08795 2.10149 2.30462 -0.79478 -0.90382 2.27996 -1.33359 0.79029 2.88773 1.87029 -2.28901 -0.19158 -2.99539 0.18226 0.08146 -3.02408 -0.00711 3.13851 -1.27811 2.95991 0.84351 0.09014 -3.08007 -3.09398 0.01900 3.09221 -0.06172 -0.00789 3.12136 0.72517 -2.42044 -2.38757 0.75000 -0.01876 3.12952 3.09501 -0.03989 0.75430 -2.34379 -2.38355 0.80155 -3.10327 -1.00387 1.10544 1.00510 3.10449 -1.06939 -1.04595 1.05344 -3.12043 -1.92530 0.13307 2.20517 1.17923 -3.04558 -0.97348 -0.00416 3.13407 -3.13347 0.00476 0.00698 -3.13147 -3.14141 0.00333 0.09918 -3.08436 -3.08465 0.01499 3.07986 -0.03613 -0.02089 -3.13688 0.00469 -3.14005 -3.13352 0.00493 3.10206 -0.03537 0.00130 -3.13613 0.01070 -3.12274 3.12634 -0.00709 -0.01228 3.13361 3.12504 -0.01225 0.00644 -3.13949 3.13985 -0.00608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.008931 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.087849e-07 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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 18 18 19 20 21 21 22 22 23 23 24 17 17 17 20 12 8 11 12 10 13 9 14 10 15 16 17 25 26 13 27 28 18 29 19 30 20 21 19 31 32 22 23 33 24 34 24 35 36 1.4157 1.4069 1.4211 1.4044 1.2582 1.4441 1.469 1.4213 1.3165 1.4847 1.429 1.4185 1.4968 1.4224 1.4961 1.5313 1.1014 1.1046 1.5305 1.099 1.112 1.4072 1.0949 1.4069 1.095 1.4162 1.4222 1.4155 1.0951 1.0946 1.4051 1.4103 1.0956 1.4123 1.0939 1.4148 1.0945 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 10 6 6 9 8 8 10 7 7 9 6 6 6 17 17 25 5 5 6 7 7 7 12 12 27 8 8 18 9 9 19 10 10 20 1 1 1 2 2 3 14 14 19 15 15 18 4 4 16 16 16 23 20 20 24 21 21 24 22 22 23 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 13 9 14 14 10 15 15 9 16 16 17 25 26 25 26 26 6 13 13 12 27 28 27 28 28 18 29 29 19 30 30 20 21 21 2 3 11 3 11 11 19 31 31 18 32 32 16 22 22 23 33 33 24 34 34 24 35 35 23 36 36 119.9023 123.5057 116.4895 117.9418 121.3434 118.895 119.7176 122.105 118.5068 119.3686 124.5052 117.8071 117.6872 112.223 112.7933 107.277 107.5967 107.7213 109.0868 121.5439 123.9679 114.4534 109.7106 108.6605 112.1957 107.4335 109.1896 109.5337 120.7795 119.8385 119.3783 121.5174 118.4367 120.0448 123.1085 119.9834 116.8643 107.4516 106.4189 110.1329 106.2776 113.1534 113.0147 119.9859 119.6958 120.3181 119.4832 120.1625 120.3541 119.9312 117.0964 122.9314 121.3979 118.6046 119.9813 118.8827 119.3183 121.7986 119.947 119.8422 120.2091 119.9652 119.6288 120.4055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 8 8 8 12 12 12 8 8 11 11 13 13 10 10 10 6 6 14 14 6 6 9 9 8 8 15 15 8 8 10 10 7 7 9 9 6 6 6 25 25 25 26 26 26 5 5 5 6 6 6 8 8 29 29 9 9 30 30 10 10 21 21 10 10 20 20 14 14 31 31 4 4 16 16 16 16 33 33 20 20 34 34 21 21 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 11 11 11 11 11 11 12 12 12 12 10 10 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 14 9 14 17 25 26 17 25 26 5 13 5 13 9 16 12 27 28 10 15 10 15 18 29 18 29 7 16 7 16 19 30 19 30 20 21 20 21 1 2 3 1 2 3 1 2 3 7 27 28 7 27 28 19 31 19 31 18 32 18 32 4 22 4 22 23 33 23 33 15 32 15 32 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 132.0694 -45.5125 -51.7427 130.6755 -76.3009 45.4295 165.5725 107.2502 -131.0194 -10.8764 -171.6531 10.4121 4.6549 -173.28 -0.4106 179.8421 -73.2133 169.6 48.3385 5.1582 -176.4642 -177.2795 1.0981 177.1632 -3.537 -0.4588 178.841 41.5388 -138.7137 -136.8252 42.9223 -1.0814 179.3103 177.3417 -2.2666 43.2031 -134.3115 -136.5616 45.9237 -177.7437 -57.4674 63.3871 57.6026 177.8789 -61.2666 -59.8806 60.3957 -178.7498 -110.3033 7.6491 126.3586 67.5746 -174.473 -55.7635 -0.2386 179.5709 -179.5416 0.2679 0.3999 -179.4276 -179.998 0.1745 5.6655 -176.7323 -176.7477 0.8546 176.4732 -2.0615 -1.1932 -179.7279 0.2722 -179.9006 -179.5361 0.2911 177.7414 -2.0204 0.0755 -179.6863 0.614 -178.9187 179.1288 -0.4039 -0.6999 179.5483 179.0557 -0.6961 0.3642 -179.8859 179.8952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1883127999998 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-8.2462 -3.8991 -5.8730 12.8372 -2.6406 31.9526 65.9271 2.3342 7.5432 17.1693 15.2175 24.2234 -1.2313 7.4645 -0.1937 -4889.9236 -2024.4912 -1512.5866 -137.4264 189.5561 -90.6646 -77.5726 9.5381 48.5447 -1271.2716 -1177.9150 -644.7771 -26.9142 -36.0655 29.1896 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 0 324.1883127999998 AuxInfo=1/0/N:23,19,24,18,21,15,22,14,13,11,16,9,20,8,12,10,17,4,1,2,3,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36FFFFO1NN2C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s7s9;s6;s5s6;s7s12;s8;s9;s10;s1s2s3s11;s14;s15s18;s4s16;s16;s20;s21;s22s23;s11;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275577 0.000000 2.271811 2.262715 0.000000 8.485430 6.460820 6.951327 0.000000 4.584588 3.545742 4.778064 6.230386 0.000000 3.722132 2.932653 2.991520 5.769275 2.339749 0.000000 6.062284 4.220508 4.900313 2.903187 3.395735 3.018330 0.000000 4.499073 3.789697 3.063282 5.420052 3.664795 1.444140 3.112627 0.000000 5.417324 4.238071 3.634320 4.196601 4.382239 2.504865 2.491207 1.428967 0.000000 5.801409 4.086891 4.214483 2.936890 4.158707 2.977995 1.316498 2.560441 1.496797 0.000000 2.416879 2.453250 2.462932 7.037862 2.747187 1.468962 4.313239 2.521609 3.703859 4.223142 0.000000 4.600813 3.416226 4.196554 5.366704 1.258226 1.421318 2.465703 2.524246 3.152115 3.051813 2.457745 0.000000 5.947761 4.469090 5.122561 4.162831 2.465270 2.482665 1.484718 2.867983 2.861191 2.401944 3.827863 1.530520 0.000000 4.815528 4.729212 3.433837 6.612305 4.666347 2.465237 4.480209 1.418501 2.462470 3.849270 3.022886 3.654838 4.083942 0.000000 6.401861 5.421980 4.378152 4.547723 5.767808 3.786212 3.649638 2.450609 1.422444 2.520336 4.857333 4.524160 4.091198 2.811193 0.000000 6.428051 4.560957 4.670426 2.441862 5.391521 4.258465 2.410178 3.786918 2.561164 1.496062 5.301541 4.401042 3.779889 4.955460 3.039078 0.000000 1.415686 1.406922 1.421130 7.113371 3.709574 2.490816 4.694195 3.224625 4.044036 4.389047 1.531280 3.448279 4.666997 3.801265 5.107182 5.079872 0.000000 5.912663 5.814859 4.229277 6.824624 5.978639 3.762837 5.201204 2.456680 2.847184 4.342848 4.368615 4.881031 5.011057 1.407189 2.437828 5.210604 4.926027 0.000000 6.628187 6.113686 4.648599 5.917454 6.448091 4.283276 4.867622 2.840536 2.468777 3.824768 5.136938 5.238858 5.018574 2.444328 1.406860 4.411635 5.490092 1.415474 0.000000 7.726843 5.722739 6.055748 1.404372 6.261564 5.471185 3.010906 5.054286 3.773489 2.560958 6.584204 5.354954 4.454330 6.229156 4.072737 1.416217 6.393611 6.402622 5.462603 0.000000 6.005565 4.314118 4.093219 3.713440 6.045179 4.641392 3.582660 4.124534 3.070180 2.527360 5.373898 5.107848 4.839857 5.113607 3.336654 1.422214 4.788585 5.275837 4.504414 2.418404 0.000000 8.527767 6.513399 6.822578 2.396686 7.492093 6.688703 4.361763 6.256424 4.964344 3.859489 7.680775 6.643676 5.828146 7.372367 5.081693 2.478603 7.276712 7.440338 6.404882 1.405080 2.824209 0.000000 6.980679 5.294558 5.131721 4.200761 7.306480 6.017701 4.774001 5.521600 4.444131 3.831296 6.656203 6.440604 6.128593 6.445807 4.505118 2.470110 5.892690 6.485254 5.600848 2.797648 1.410277 2.447885 0.000000 8.189666 6.319695 6.422681 3.690252 7.948567 6.915807 5.087981 6.448280 5.232822 4.352246 7.705896 7.107306 6.545095 7.462551 5.260557 2.857539 7.053109 7.474599 6.463828 2.426050 2.445933 1.412273 1.414797 0.000000 2.627395 3.366567 2.710803 7.824275 3.601593 2.150439 5.150319 2.766823 4.112153 4.930538 1.101362 3.277724 4.564695 2.708444 5.048372 6.028186 2.139514 4.005868 5.020485 7.359797 6.022893 8.457837 7.307608 8.429640 0.000000 2.648639 2.701026 3.382536 7.469458 2.198618 2.083717 4.636678 3.401849 4.538793 4.833519 1.104625 2.450534 3.972885 3.964308 5.787839 5.949978 2.143536 5.352505 6.134738 7.132475 6.134759 8.249603 7.389875 8.356591 1.796899 0.000000 6.657926 5.123660 6.069336 4.406003 2.566593 3.386366 2.111025 3.940895 3.934767 3.292025 4.589721 2.135004 1.099025 5.105701 5.115948 4.516855 5.459570 6.047879 6.056747 4.941483 5.668470 6.281399 6.871950 7.133463 5.362944 4.502628 0.000000 6.423425 5.193389 5.424455 4.444271 3.201002 2.724014 2.165283 2.668369 2.680479 2.679493 4.144564 2.167484 1.112035 3.628530 3.663683 4.118895 5.139413 4.395137 4.414698 4.807442 5.184482 6.210076 6.508762 6.944330 4.652920 4.428999 1.806034 0.000000 4.545075 4.901845 3.644986 7.551004 4.652263 2.680484 5.198847 2.180945 3.454972 4.736610 2.802354 3.862039 4.578504 1.094912 3.906043 5.904593 3.781101 2.165806 3.432879 7.196950 6.029709 8.356047 7.362444 8.425056 2.143846 3.625706 5.507856 4.164679 0.000000 7.219809 6.027859 5.125970 3.991215 6.476704 4.667628 3.861429 3.437567 2.169239 2.699978 5.783808 5.240017 4.581190 3.906120 1.094952 2.738224 5.901902 3.432792 2.172718 3.486640 3.084566 4.350612 4.030113 4.580129 6.066189 6.681334 5.516236 4.215144 5.000984 0.000000 6.437122 6.650607 4.902454 7.876517 6.807060 4.633304 6.273454 3.444886 3.942177 5.437674 5.042689 5.780712 5.989200 2.169352 3.433342 6.278633 5.623623 1.095056 2.183488 7.459098 6.268841 8.459267 7.419964 8.440698 4.471409 6.000195 6.994137 5.313108 2.486815 4.342772 0.000000 7.575098 7.109673 5.534629 6.438276 7.531731 5.377763 5.777009 3.935131 3.457391 4.693136 6.198577 6.314072 6.001150 3.437932 2.173686 5.070813 6.485452 2.183496 1.094601 5.979988 5.082597 6.782621 5.998403 6.791074 6.024325 7.210712 7.008826 5.343400 4.338044 2.505065 2.521412 0.000000 5.106191 3.687529 3.076723 4.604311 5.758646 4.099545 3.833852 3.566676 2.797935 2.715305 4.630700 4.830343 4.857296 4.418541 3.126125 2.171384 3.940392 4.637226 4.074968 3.412119 1.095568 3.919733 2.175622 3.439009 5.182427 5.482597 5.790815 5.160071 5.261311 3.195284 5.580842 4.731896 0.000000 9.548249 7.476785 7.894935 2.597653 8.230053 7.601178 5.048972 7.194536 5.883572 4.722523 8.646206 7.426059 6.483415 8.323848 5.965395 3.455069 8.293844 8.368122 7.286283 2.162425 3.917663 1.093895 3.451120 2.195272 9.447875 9.160691 6.800220 6.857109 9.315152 5.164341 9.382562 7.605936 5.013166 0.000000 6.969296 5.508688 5.144895 5.295262 7.942100 6.545545 5.689648 6.051618 5.111866 4.699059 6.987924 7.117608 6.977447 6.842798 5.098649 3.456504 6.039260 6.833786 6.018099 3.892146 2.173270 3.440926 1.094531 2.181276 7.566535 7.759333 7.767335 7.355223 7.702649 4.701885 7.684636 6.351044 2.502414 4.362175 0.000000 9.014808 7.182107 7.283328 4.567235 8.974576 7.970854 6.155457 7.507677 6.301461 5.446968 8.700189 8.170435 7.621407 8.484457 6.253410 3.952474 7.952941 8.441582 7.397244 3.419110 3.440624 2.173117 2.183729 1.094956 9.418358 9.345562 8.176760 8.032576 9.443933 5.523535 9.372337 7.637982 4.347130 2.530130 2.519701 0.000000 0.3283030 0.1767294 0.1716891 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= 255 255 255 255 255 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 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= 14196 NPrTT= 74460 LenC2= 12458 LenP2D= 40056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 256 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1237.24802961961 -1237.10919000323 0.138839616372 -1237.48971569180 -0.380525688562 -1237.58737810823 -0.097662416436 -1237.62957968919 -0.042201580955 -1237.63330237822 -0.003722689033 -1237.63394474958 -0.000642371359 -1237.63398630151 -0.000041551934 -1237.63401268360 -0.000026382085 -1237.63395826684 0.000054416761 -1237.63396207114 -0.000003804304 -1237.63395877259 0.000003298551 -1237.63396356473 -0.000004792138 -1237.63396370729 -0.000000142563 -1237.63396371181 -0.000000004522 -1237.63396371197 -0.000000000160 -1237.63396371208 -0.000000000105 -1237.63396371202 0.000000000058 -1237.63396371 18 1.233585289145e+03 -7.147661235669e+03 2.554256120891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 498073600 MDV= 497929323 LenX= 497929323 LenY= 497859186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94313189e-04 2.52437044e+00 -1.60860256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 9 9 9 8 7 7 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 -0.048396508 -0.001964456 0.024749660 0.026137575 -0.039872355 0.011784845 0.028841714 0.041236325 0.025206309 0.009720511 -0.021458441 -0.034407691 -0.026187779 -0.028074642 0.010749397 -0.000463882 0.015978861 0.007675622 0.007454696 -0.021397354 -0.006970879 -0.010681110 0.000115742 -0.003771034 0.018950659 -0.011159535 0.002375138 0.003118023 0.013221703 0.011799381 -0.005524031 -0.012987972 -0.015542000 0.007779175 0.008317407 -0.020050983 0.002801966 -0.003341734 -0.011228491 -0.008292859 0.007865744 -0.004026262 0.000406697 0.006189631 0.000022561 -0.033745999 0.005808015 -0.023922161 -0.006242297 0.001748069 -0.040671287 -0.011526502 0.000561473 0.001731824 0.013281938 0.011686666 -0.002534389 0.011838953 0.011995993 0.032375475 0.004154013 0.007548999 0.017938802 0.012028289 -0.008460400 -0.005336458 -0.001575805 0.006969319 0.011396688 0.007388831 0.000613918 0.004889927 0.000285023 0.008533375 0.003321120 0.002407406 -0.007861693 -0.000801603 -0.002397228 -0.004901983 0.001466510 -0.002138723 0.012180649 -0.002194955 -0.005941552 -0.004571826 0.001425459 0.004836019 -0.004638420 0.001011579 -0.004461856 0.004078321 0.000944473 0.003047274 0.005565667 -0.000944909 -0.006142802 0.001694726 -0.003657938 0.004186238 -0.003786659 -0.003081848 -0.000343742 0.003026337 0.005287290 0.005397679 -0.000459467 0.002990829 0.048396508 0.014211416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.66615747817 -1237.66619410947 -0.000036631297 -1237.66619366237 0.000000447101 -1237.66619429894 -0.000000636576 -1237.66619439784 -0.000000098894 -1237.66619441716 -0.000000019322 -1237.66619441826 -0.000000001107 -1237.66619441852 -0.000000000255 -1237.66619441851 0.000000000008 -1237.66619442 9 1.231942118558e+03 -7.102993947992e+03 2.533009476644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 498073600 MDV= 497929323 LenX= 497929323 LenY= 497859186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.316335 -24.315457 -24.315040 -24.273835 -18.764312 -14.074206 -14.012464 -10.163328 -10.027213 -9.999215 -9.985804 -9.985144 -9.970543 -9.947933 -9.943716 -9.938750 -9.938186 -9.937929 -9.935658 -9.932853 -9.927910 -9.926076 -9.924892 -9.920801 -1.201197 -1.125305 -1.123049 -1.104270 -0.981694 -0.903255 -0.866316 -0.805217 -0.797876 -0.744332 -0.730051 -0.707639 -0.699596 -0.690843 -0.667197 -0.621125 -0.612823 -0.582439 -0.578471 -0.566276 -0.545841 -0.537838 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6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13103 0.86123 1.03203 0.91023 1.21141 1.40171 1.29501 0.39346 0.49550 0.42782 1.13104 0.86122 1.03338 0.90780 1.27893 1.22121 1.40815 0.42218 0.39313 0.48584 1.13103 0.86125 1.03106 0.91092 1.33459 1.19251 1.38122 0.46152 0.38620 0.47524 1.13099 0.86131 1.02726 0.91578 1.42114 1.36408 1.13061 0.48734 0.48235 0.35775 1.13253 0.85916 0.97668 0.85777 1.13527 1.08790 1.15111 0.34412 0.27601 0.40571 1.15918 0.83102 0.81172 0.76189 1.04888 0.98025 1.05453 0.22980 0.09842 0.29324 1.15990 0.83012 0.89429 0.80546 0.94209 1.06314 0.86297 0.15014 0.17718 0.09677 1.17437 0.81385 0.75698 0.38762 0.91595 0.83619 0.81690 -0.16199 -0.05105 0.19877 1.17432 0.81378 0.74832 0.46860 0.90131 0.91668 0.79363 -0.17082 -0.11080 0.24468 1.17441 0.81376 0.76632 0.41345 0.86643 0.86905 0.82728 0.10453 0.11242 0.07902 1.17421 0.81420 0.73320 0.67372 0.86116 1.01577 0.80423 0.12585 0.25385 0.04430 1.17461 0.81400 0.79674 0.26037 0.84952 0.81656 0.79379 0.09182 0.07367 0.14837 1.17426 0.81411 0.73310 0.70494 0.80681 0.98247 0.88251 0.08093 0.28893 0.12914 1.17435 0.81403 0.75056 0.54626 0.93791 0.91242 0.77568 0.16192 0.03129 0.24109 1.17440 0.81395 0.75521 0.56801 0.95373 0.90881 0.74469 0.19691 0.01055 0.22312 1.17430 0.81384 0.74790 0.46496 0.88798 0.82607 0.90674 -0.10223 0.20008 -0.10172 1.17496 0.81380 0.83194 0.25036 0.69823 0.67986 0.88576 0.07152 0.07794 0.08050 1.17442 0.81411 0.75650 0.55173 0.92437 0.93267 0.74490 0.01082 0.09527 0.23371 1.17440 0.81413 0.75469 0.53603 0.91531 0.93881 0.75582 -0.00542 0.12158 0.23958 1.17452 0.81378 0.77674 0.36766 0.95912 0.81582 0.70733 0.00393 0.16184 0.04739 1.17440 0.81396 0.75528 0.55331 0.93672 0.77756 0.89084 0.16765 0.21844 0.03183 1.17434 0.81411 0.75066 0.54999 0.92229 0.80689 0.90303 0.16384 0.23824 0.04642 1.17439 0.81415 0.75324 0.52765 0.89641 0.79062 0.92569 -0.01737 0.21868 0.15862 1.17443 0.81414 0.75760 0.53028 0.92305 0.77105 0.90351 0.07353 0.19826 0.05421 0.50938 0.23074 0.49503 0.19681 0.51057 0.21224 0.50478 0.25334 0.51563 0.24839 0.51345 0.22353 0.51462 0.24703 0.51444 0.24584 0.51304 0.22495 0.50927 0.23395 0.51471 0.24932 0.51466 0.24824 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 F F F F O N N 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 -0.159447 -0.142877 -0.165540 -0.178617 -0.226260 -0.268942 0.017941 0.312410 0.220299 -0.026671 -0.500485 0.180562 -0.597207 -0.345503 -0.349385 0.182083 0.435139 -0.238508 -0.244939 0.171854 -0.319979 -0.369825 -0.242085 -0.200053 0.259884 0.308157 0.277184 0.241879 0.235980 0.263022 0.238348 0.239725 0.262005 0.256780 0.235969 0.237102 0.00000 1.55591279e-02 2.43747778e+00 -2.51508236e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0395 6.1954 -0.0639 6.1959 -122.4089 -139.3741 -137.6980 -6.8884 13.4226 -5.1730 10.7514 -6.2138 -4.5376 -6.8884 13.4226 -5.1730 27.4072 52.3437 10.5051 1.5833 19.2680 31.8961 26.3183 -3.1059 -0.1874 5.2543 -4608.3541 -1905.8070 -1816.2466 -123.0068 94.8957 -52.4712 -35.7482 -18.9928 116.0247 -1235.9850 -1205.6680 -692.3522 -44.9251 -69.2337 15.7673 0 -1237.6661944 7.651E-9 4.823E-5 7.9934204,-4.6197956,-3.3736248,-5.1213483,9.97936,-3.8459982 C01 [X(C17H12F4N2O1)] 0.0155591 2.4374778 -0.0251508 @ -0.000030296 0.000000847 0.000015443 -0.000060243 0.000069284 -0.000006198 0.000034702 0.000064979 0.000010563 0.000003198 -0.000007873 -0.000047577 0.000049431 0.000084910 -0.000008026 0.000046655 0.000151819 0.000049382 0.000059640 -0.000036567 0.000060938 -0.000003546 -0.000130392 -0.000013880 -0.000059211 0.000044956 0.000005667 0.000050556 0.000056072 0.000045856 -0.000082779 0.000001875 0.000060471 0.000019006 -0.000179014 -0.000040738 -0.000174837 0.000068849 -0.000109020 0.000005571 0.000027237 0.000001274 0.000048731 0.000000585 -0.000012365 0.000004184 -0.000049007 -0.000087528 0.000068975 -0.000153185 -0.000053600 0.000004130 0.000008417 0.000001500 -0.000024734 -0.000020709 0.000006294 -0.000017551 0.000031522 0.000089351 0.000007259 0.000012572 0.000052348 0.000005069 0.000004086 0.000009902 -0.000014159 -0.000007617 -0.000032990 0.000012083 0.000003728 -0.000002205 0.000036732 0.000002701 -0.000001351 0.000009659 -0.000009798 -0.000008527 0.000024554 0.000004434 0.000008787 0.000022536 -0.000041299 0.000019780 -0.000009778 -0.000008955 0.000003072 -0.000012256 0.000004524 0.000004635 0.000002992 -0.000003720 0.000002719 -0.000010134 -0.000000547 -0.000005288 0.000005892 -0.000001370 0.000000098 -0.000008779 0.000004319 -0.000008675 -0.000002024 0.000003561 -0.000006231 -0.000011228 -0.000001223 -0.000003884 324.1883127999998 AuxInfo=1/0/N:23,19,24,18,21,15,22,14,13,11,16,9,20,8,12,10,17,4,1,2,3,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36FFFFO1NN2C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s7s9;s6;s5s6;s7s12;s8;s9;s10;s1s2s3s11;s14;s15s18;s4s16;s16;s20;s21;s22s23;s11;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000176552 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H12F4N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1883127999998 0 1 AuxInfo=1/0/N:23,19,24,18,21,15,22,14,13,11,16,9,20,8,12,10,17,4,1,2,3,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36FFFFO1NN2C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s7s9;s6;s5s6;s7s12;s8;s9;s10;s1s2s3s11;s14;s15s18;s4s16;s16;s20;s21;s22s23;s11;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9055.inp" -scrdir="/scratch/" chk=000176552-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176552 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 19 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 2 2 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 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| 0.000411 0.000077 0.048994 0.011760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.956013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.3761216630 264 624 264 86 86 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 0 324.1883127999998 AuxInfo=1/0/N:23,19,24,18,21,15,22,14,13,11,16,9,20,8,12,10,17,4,1,2,3,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36FFFFO1NN2C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s7s9;s6;s5s6;s7s12;s8;s9;s10;s1s2s3s11;s14;s15s18;s4s16;s16;s20;s21;s22s23;s11;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275578 0.000000 2.271811 2.262715 0.000000 8.485431 6.460820 6.951327 0.000000 4.584588 3.545742 4.778063 6.230387 0.000000 3.722133 2.932654 2.991520 5.769275 2.339749 0.000000 6.062285 4.220508 4.900313 2.903187 3.395735 3.018330 0.000000 4.499074 3.789697 3.063282 5.420053 3.664796 1.444140 3.112627 0.000000 5.417324 4.238070 3.634320 4.196601 4.382239 2.504865 2.491206 1.428967 0.000000 5.801410 4.086891 4.214483 2.936890 4.158708 2.977995 1.316498 2.560441 1.496798 0.000000 2.416879 2.453250 2.462931 7.037862 2.747188 1.468963 4.313239 2.521609 3.703859 4.223142 0.000000 4.600813 3.416226 4.196553 5.366704 1.258227 1.421318 2.465703 2.524246 3.152115 3.051813 2.457746 0.000000 5.947761 4.469090 5.122560 4.162831 2.465270 2.482664 1.484717 2.867982 2.861190 2.401944 3.827863 1.530520 0.000000 4.815529 4.729212 3.433837 6.612305 4.666347 2.465237 4.480208 1.418500 2.462469 3.849270 3.022886 3.654838 4.083941 0.000000 6.401862 5.421980 4.378152 4.547723 5.767808 3.786212 3.649637 2.450610 1.422444 2.520336 4.857333 4.524160 4.091197 2.811193 0.000000 6.428052 4.560957 4.670427 2.441862 5.391521 4.258465 2.410178 3.786919 2.561165 1.496062 5.301541 4.401042 3.779889 4.955460 3.039078 0.000000 1.415687 1.406922 1.421129 7.113371 3.709574 2.490817 4.694195 3.224625 4.044036 4.389047 1.531280 3.448279 4.666997 3.801265 5.107182 5.079872 0.000000 5.912664 5.814859 4.229277 6.824625 5.978639 3.762837 5.201204 2.456681 2.847184 4.342849 4.368615 4.881032 5.011056 1.407189 2.437829 5.210606 4.926028 0.000000 6.628187 6.113685 4.648599 5.917453 6.448092 4.283276 4.867621 2.840536 2.468777 3.824768 5.136938 5.238858 5.018574 2.444328 1.406860 4.411636 5.490092 1.415475 0.000000 7.726844 5.722739 6.055748 1.404372 6.261565 5.471186 3.010906 5.054287 3.773489 2.560958 6.584204 5.354954 4.454330 6.229156 4.072736 1.416217 6.393611 6.402623 5.462603 0.000000 6.005566 4.314118 4.093219 3.713440 6.045179 4.641393 3.582661 4.124535 3.070181 2.527360 5.373898 5.107848 4.839857 5.113607 3.336655 1.422214 4.788586 5.275838 4.504414 2.418404 0.000000 8.527767 6.513399 6.822578 2.396687 7.492094 6.688703 4.361764 6.256424 4.964344 3.859489 7.680775 6.643676 5.828146 7.372366 5.081693 2.478603 7.276712 7.440339 6.404882 1.405080 2.824209 0.000000 6.980679 5.294557 5.131722 4.200761 7.306480 6.017701 4.774001 5.521600 4.444131 3.831295 6.656203 6.440604 6.128593 6.445806 4.505118 2.470109 5.892690 6.485255 5.600848 2.797648 1.410277 2.447885 0.000000 8.189667 6.319695 6.422681 3.690252 7.948568 6.915807 5.087981 6.448280 5.232822 4.352246 7.705896 7.107306 6.545095 7.462551 5.260557 2.857539 7.053109 7.474600 6.463828 2.426050 2.445933 1.412272 1.414797 0.000000 2.627396 3.366568 2.710803 7.824275 3.601593 2.150440 5.150319 2.766823 4.112152 4.930539 1.101362 3.277724 4.564695 2.708444 5.048373 6.028187 2.139515 4.005868 5.020485 7.359798 6.022894 8.457837 7.307609 8.429641 0.000000 2.648639 2.701027 3.382536 7.469458 2.198617 2.083717 4.636678 3.401848 4.538792 4.833519 1.104626 2.450533 3.972884 3.964308 5.787839 5.949978 2.143537 5.352505 6.134738 7.132475 6.134759 8.249603 7.389875 8.356591 1.796899 0.000000 6.657927 5.123660 6.069336 4.406003 2.566594 3.386366 2.111026 3.940896 3.934768 3.292026 4.589722 2.135005 1.099026 5.105701 5.115948 4.516856 5.459571 6.047880 6.056747 4.941484 5.668471 6.281400 6.871951 7.133464 5.362944 4.502628 0.000000 6.423425 5.193389 5.424454 4.444271 3.201002 2.724013 2.165283 2.668369 2.680479 2.679494 4.144564 2.167484 1.112035 3.628530 3.663683 4.118896 5.139413 4.395137 4.414698 4.807443 5.184482 6.210077 6.508763 6.944331 4.652920 4.428998 1.806035 0.000000 4.545075 4.901845 3.644985 7.551004 4.652263 2.680483 5.198846 2.180944 3.454971 4.736610 2.802353 3.862039 4.578503 1.094912 3.906044 5.904593 3.781101 2.165806 3.432879 7.196950 6.029709 8.356047 7.362444 8.425055 2.143846 3.625705 5.507856 4.164679 0.000000 7.219809 6.027859 5.125970 3.991215 6.476704 4.667627 3.861429 3.437566 2.169240 2.699979 5.783807 5.240017 4.581190 3.906119 1.094952 2.738224 5.901902 3.432792 2.172718 3.486640 3.084566 4.350612 4.030113 4.580130 6.066189 6.681334 5.516237 4.215144 5.000983 0.000000 6.437122 6.650606 4.902454 7.876517 6.807060 4.633304 6.273453 3.444886 3.942177 5.437675 5.042688 5.780712 5.989200 2.169352 3.433342 6.278634 5.623623 1.095056 2.183489 7.459098 6.268841 8.459267 7.419964 8.440698 4.471408 6.000195 6.994137 5.313108 2.486815 4.342772 0.000000 7.575098 7.109673 5.534629 6.438276 7.531731 5.377763 5.777008 3.935131 3.457391 4.693136 6.198577 6.314072 6.001150 3.437932 2.173686 5.070814 6.485452 2.183496 1.094601 5.979988 5.082597 6.782620 5.998402 6.791074 6.024325 7.210712 7.008826 5.343400 4.338044 2.505065 2.521412 0.000000 5.106191 3.687529 3.076723 4.604310 5.758646 4.099544 3.833851 3.566676 2.797934 2.715304 4.630700 4.830343 4.857295 4.418540 3.126125 2.171384 3.940392 4.637226 4.074968 3.412119 1.095568 3.919733 2.175622 3.439009 5.182428 5.482597 5.790815 5.160071 5.261310 3.195283 5.580842 4.731896 0.000000 9.548250 7.476785 7.894935 2.597653 8.230054 7.601178 5.048972 7.194536 5.883572 4.722522 8.646206 7.426059 6.483415 8.323848 5.965395 3.455069 8.293845 8.368122 7.286283 2.162425 3.917663 1.093895 3.451121 2.195272 9.447875 9.160691 6.800220 6.857109 9.315152 5.164342 9.382563 7.605936 5.013165 0.000000 6.969296 5.508688 5.144896 5.295262 7.942100 6.545546 5.689648 6.051618 5.111866 4.699059 6.987924 7.117608 6.977446 6.842798 5.098649 3.456503 6.039260 6.833786 6.018098 3.892146 2.173269 3.440926 1.094530 2.181276 7.566536 7.759334 7.767335 7.355224 7.702649 4.701885 7.684636 6.351043 2.502414 4.362175 0.000000 9.014808 7.182107 7.283329 4.567235 8.974576 7.970854 6.155457 7.507677 6.301461 5.446967 8.700189 8.170434 7.621407 8.484456 6.253409 3.952474 7.952941 8.441583 7.397244 3.419110 3.440623 2.173117 2.183729 1.094956 9.418359 9.345562 8.176761 8.032576 9.443932 5.523535 9.372337 7.637981 4.347130 2.530130 2.519701 0.000000 C17H12F4N2O 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 0 324.1883127999998 AuxInfo=1/0/N:23,19,24,18,21,15,22,14,13,11,16,9,20,8,12,10,17,4,1,2,3,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36FFFFO1NN2C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s7s9;s6;s5s6;s7s12;s8;s9;s10;s1s2s3s11;s14;s15s18;s4s16;s16;s20;s21;s22s23;s11;s11;s13;s13;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3283030 0.1767294 0.1716891 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= 14196 NPrTT= 74460 LenC2= 12458 LenP2D= 40056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1237.29291199257 -1237.07281368418 0.220098308390 -1237.52061132560 -0.447797641414 -1237.57576607707 -0.055154751469 -1237.65971699542 -0.083950918352 -1237.66500502544 -0.005288030018 -1237.66588811953 -0.000883094088 -1237.66603015287 -0.000142033348 -1237.66607969312 -0.000049540241 -1237.66608268463 -0.000002991515 -1237.66622787103 -0.000145186397 -1237.66623118957 -0.000003318539 -1237.66622840003 0.000002789537 -1237.66623176821 -0.000003368179 -1237.66623189315 -0.000000124941 -1237.66623189510 -0.000000001953 -1237.66623189522 -0.000000000116 -1237.66623189526 -0.000000000045 -1237.66623190 18 1.231941843727e+03 -7.102993206981e+03 2.533009009696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.60D+02 7.98D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.31D+02 1.47D+00. 108 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 7.71D-01 1.10D-01. 108 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 6.19D-04 2.07D-03. 96 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.51D-07 2.33D-05. 22 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.61D-11 5.69D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.18D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.463 17.757 167.273 14.924 -20.866 193.850 438.174 18.918 303.730 26.055 -71.139 425.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5796.400S 2017-09-20T19:07:54.000+02:00 -24.31634 -24.31546 -24.31504 -24.27383 -18.76431 -14.07422 -14.01248 -10.16333 -10.02722 -9.99922 -9.98581 -9.98515 -9.97055 -9.94794 -9.94372 -9.93876 -9.93819 -9.93794 -9.93566 -9.93286 -9.92791 -9.92607 -9.92490 -9.92080 -1.20120 -1.12531 -1.12305 -1.10427 -0.98169 -0.90326 -0.86632 -0.80522 -0.79788 -0.74434 -0.73005 -0.70764 -0.69960 -0.69084 -0.66720 -0.62113 -0.61283 -0.58244 -0.57847 -0.56628 -0.54584 -0.53784 -0.52794 -0.52347 -0.50969 -0.49053 -0.47349 -0.47065 -0.45576 -0.44437 -0.44202 -0.44165 -0.42879 -0.42044 -0.41242 -0.40385 -0.40276 -0.39888 -0.39828 -0.39186 -0.38557 -0.37080 -0.36840 -0.36740 -0.36476 -0.35978 -0.35592 -0.35412 -0.34727 -0.34554 -0.33972 -0.33397 -0.32753 -0.30938 -0.29893 -0.28148 -0.25890 -0.24255 -0.23275 -0.23055 -0.22376 -0.21089 -0.09791 -0.07492 -0.06692 -0.05185 -0.04849 -0.01292 0.01164 0.02472 0.03169 0.04534 0.06198 0.06532 0.08461 0.08737 0.09809 0.10397 0.11177 0.11492 0.12030 0.12386 0.12584 0.12920 0.13327 0.13723 0.14099 0.15024 0.16272 0.16856 0.17937 0.18674 0.19444 0.19885 0.20288 0.21102 0.21880 0.22593 0.23241 0.24133 0.24783 0.25409 0.26144 0.26484 0.27002 0.27515 0.27963 0.28198 0.28821 0.29722 0.30676 0.31336 0.31808 0.32684 0.33132 0.33674 0.34254 0.34881 0.35176 0.35875 0.36041 0.36526 0.37150 0.37403 0.38212 0.38416 0.39043 0.39852 0.40478 0.40668 0.41084 0.41523 0.41861 0.42185 0.43624 0.44976 0.45403 0.45465 0.47769 0.48360 0.49748 0.50631 0.51399 0.52859 0.53196 0.53591 0.55237 0.56149 0.56758 0.59146 0.59899 0.60207 0.61777 0.62402 0.64174 0.64640 0.66041 0.67024 0.67901 0.68875 0.70279 0.71613 0.72645 0.74440 0.75874 0.77258 0.78981 0.80487 0.83041 0.85169 0.85626 0.87048 0.88015 0.89728 0.90629 0.91363 0.91674 0.92891 0.93953 0.95026 0.95195 0.96367 0.97564 0.98241 0.99414 1.00138 1.01995 1.03828 1.05170 1.06928 1.08996 1.09418 1.10088 1.11187 1.12761 1.13379 1.14281 1.15116 1.17107 1.20236 1.21183 1.22792 1.24016 1.26477 1.29129 1.31379 1.34323 1.44381 1.47707 1.48538 1.52992 1.65317 1.81799 1.86104 1.94005 2.11656 22.23659 22.27243 22.39294 22.42683 22.50493 22.53183 22.55249 22.55745 22.56522 22.59542 22.61986 22.64805 22.65328 22.67534 22.68235 22.75682 22.75930 31.51472 31.54013 41.52653 52.90399 52.92188 52.99395 53.02449 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 F F F F O N N 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 -0.159456 -0.142834 -0.165529 -0.178602 -0.226245 -0.269071 0.018229 0.312820 0.220176 -0.027112 -0.500206 0.180384 -0.597278 -0.345570 -0.349318 0.182204 0.434980 -0.238509 -0.244973 0.171780 -0.319906 -0.369780 -0.242135 -0.200010 0.259857 0.308092 0.277208 0.241916 0.236015 0.263016 0.238364 0.239728 0.261909 0.256764 0.236003 0.237089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F F O N N C C C C C C C C C C C C C C C C C -0.159456 -0.142834 -0.165529 -0.178602 -0.226245 -0.269071 0.018229 0.312820 0.220176 -0.027112 0.067743 0.180384 -0.078154 -0.109555 -0.086302 0.182204 0.434980 -0.000145 -0.005245 0.171780 -0.057996 -0.113016 -0.006132 0.037078 0.00000 7.57171361e-03 1.87322872e+00 -1.56029164e+00 2.39463402e+02 1.77572346e+01 1.67273164e+02 1.49236508e+01 -2.08657521e+01 1.93849974e+02 -4.4655 -0.0006 -0.0005 0.0000 6.1318 8.2591 24.3546 25.1706 33.5317 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 24.2740 25.0750 33.4950 50.6553 64.4696 72.3491 90.3206 121.3762 140.6600 163.5507 182.5125 233.6858 247.0414 271.3354 279.4250 306.7456 312.3538 352.9570 380.4351 392.3367 408.3063 436.1772 445.7807 461.9116 470.1733 480.6099 499.1132 516.3165 528.8388 539.6960 569.1690 583.9658 630.1300 635.3593 666.4844 678.4812 701.6426 739.4948 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