Gaussian 09 GINC-KIMIK2072 CBGUSER 000183132 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 424.6319095999998 0 1 AuxInfo=1/0/N:29,28,19,20,25,26,18,23,22,16,17,15,21,24,27,1,2,3,4,14,11,12,13,6,7,9,8,10,5/E:(3,4)(10,11)(17,18,19)(22,23)(25,26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1,28.1/rA:39ClFFFOO1O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;;;;;s7s9;s8s10;;s11;s12s15;s13s15;;s16s18;s17s18;s11s14;s1s21;;s5s6s18;s22s23;s14s23;s2s3s4s23;s5;s28;s11;s19;s20;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5240.inp" -scrdir="/scratch/" chk=000183132.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183132 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 35 19 19 19 16 16 16 16 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 1 2 3 4 5 5 6 7 8 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 20 21 22 23 23 23 25 26 28 28 28 29 29 29 22 27 27 27 24 28 24 12 13 12 13 15 21 30 16 17 21 26 16 17 19 20 19 20 24 31 32 22 25 25 26 27 33 34 29 35 36 37 38 39 1.7019 1.3413 1.344 1.3424 1.3703 1.4771 1.2096 1.2156 1.2153 1.2194 1.2309 1.3835 1.4266 1.0589 1.4779 1.4638 1.3696 1.3512 1.4335 1.4412 1.3984 1.4068 1.4036 1.3942 1.4811 1.1072 1.1071 1.4168 1.3979 1.4003 1.4138 1.4991 1.0967 1.103 1.5112 1.1037 1.1037 1.0977 1.0994 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 15 15 21 7 7 9 8 8 10 21 11 11 16 12 12 15 13 13 15 19 19 20 16 16 18 17 17 18 11 11 14 1 1 21 25 25 26 5 5 6 22 22 23 14 14 23 2 2 2 3 3 4 5 5 5 29 29 35 28 28 28 37 37 38 5 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 21 30 30 9 16 16 10 17 17 26 16 17 17 15 19 19 15 20 20 20 24 24 18 31 31 18 32 32 14 22 22 21 25 25 26 27 27 6 18 18 23 33 33 23 34 34 3 4 23 4 23 23 29 35 36 35 36 36 37 38 39 38 39 39 116.6631 126.7701 117.798 115.1164 125.146 117.0817 117.7227 123.7171 117.9997 118.2812 118.5884 124.8232 118.6412 116.5273 123.2664 115.5345 121.1264 123.2894 116.0147 120.679 119.6495 118.6065 121.7351 120.5908 119.9028 119.494 120.7747 119.4305 119.794 117.8252 120.1044 121.9037 120.8341 120.1584 119.0029 119.0338 121.9229 119.043 122.4407 110.1961 127.3631 119.039 119.2946 121.6661 122.4194 115.6194 121.9602 103.8572 103.9941 116.0401 104.0695 113.5672 113.9677 103.4909 107.4792 107.3657 113.896 113.875 110.1184 111.1157 111.6389 111.6935 107.7411 107.7608 106.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 24 24 24 21 21 30 30 15 15 30 30 7 7 9 9 8 8 10 10 26 26 21 21 11 11 17 17 11 11 16 16 12 12 15 15 13 13 15 15 20 20 24 24 19 19 24 24 19 19 20 20 11 11 14 14 1 1 21 21 26 26 27 27 25 25 27 27 25 25 25 26 26 26 5 5 5 35 35 35 36 36 36 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 24 24 28 28 28 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 21 21 26 26 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 6 18 29 35 36 16 17 16 17 14 22 14 22 15 19 15 19 15 20 15 20 11 22 23 34 12 19 12 19 13 20 13 20 18 31 18 31 18 32 18 32 16 31 16 31 17 32 17 32 5 6 5 6 1 25 1 25 23 33 23 33 22 33 22 33 14 34 14 34 2 3 4 2 3 4 37 38 39 37 38 39 37 38 39 0.2096 -179.868 -179.2919 -58.4757 59.969 -26.451 154.6386 160.3451 -18.5653 -32.0218 152.5818 141.3393 -34.057 158.3051 -24.7682 -24.1204 152.8064 -174.9587 3.5514 5.5347 -175.9551 -176.5178 -1.2093 1.0025 -179.3502 -11.7119 171.5277 167.2193 -9.5411 5.1016 -173.3416 -173.8987 7.6581 -171.6336 7.081 5.3647 -175.9207 179.8565 -0.4647 -1.5915 178.0873 1.1321 -177.5877 -179.9378 1.3423 -2.9883 177.3341 178.1162 -1.5614 179.8279 -0.2545 -1.2655 178.6522 -4.496 176.2917 -179.6998 1.0879 -179.9437 -0.1612 -0.7259 179.0566 0.526 -179.2511 -179.6937 0.5292 -0.6762 179.6986 179.5371 -0.0881 0.0547 120.3164 -120.7257 179.835 -59.9033 59.0545 -179.3813 -59.0752 60.2505 64.2507 -175.4432 -56.1175 -63.1594 57.1466 176.4724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 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= 19701 NPrTT= 103016 LenC2= 14821 LenP2D= 45726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.95D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00619 0.00677 0.00757 0.00791 0.01016 0.01154 0.01495 0.01524 0.01590 0.01669 0.01754 0.01780 0.01916 0.01934 0.01995 0.02011 0.02033 0.02062 0.02080 0.02085 0.02101 0.02107 0.02180 0.02225 0.04015 0.05392 0.05575 0.05693 0.05863 0.05986 0.06006 0.09595 0.10056 0.10537 0.10736 0.11267 0.13494 0.15781 0.15897 0.15975 0.15989 0.16000 0.16000 0.16003 0.16123 0.19950 0.21816 0.22740 0.23320 0.23443 0.23482 0.23730 0.24001 0.24463 0.24947 0.24981 0.24986 0.24998 0.25000 0.25000 0.25000 0.25007 0.25031 0.25184 0.25216 0.26013 0.27745 0.28635 0.30984 0.31920 0.32756 0.32923 0.32965 0.33268 0.33276 0.33357 0.33761 0.33786 0.33921 0.33990 0.34133 0.34403 0.35141 0.35893 0.36871 0.38106 0.38855 0.40304 0.41346 0.42477 0.43162 0.43753 0.44190 0.44995 0.45204 0.46007 0.48071 0.49839 0.50933 0.52586 0.53461 0.54714 0.56473 0.56824 0.76867 0.90789 0.95740 0.96437 0.99270 1.00010 RFO step: Lambda=-3.72518649D-07. 1 2 0.00111093 0.00000050 0.00000034 0.00000022 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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.42619 2.66875 2.68571 2.67980 2.62472 2.83422 2.37171 2.42941 2.42766 2.43822 2.47631 2.62100 2.64178 1.96751 2.80703 2.78591 2.57665 2.55502 2.71748 2.73408 2.64594 2.66259 2.67316 2.65643 2.82322 2.06829 2.06382 2.69232 2.64556 2.67209 2.67636 2.83404 2.06539 2.06839 2.87965 2.08766 2.08761 2.08821 2.08478 2.08480 2.02508 2.23270 1.97560 2.05842 2.17290 2.05692 2.05122 2.13453 2.07593 2.07263 2.08877 2.18428 2.09404 2.00473 2.12921 2.01111 2.13634 2.12542 2.02098 2.13656 2.07703 2.06603 2.13967 2.10645 2.08732 2.08893 2.09961 2.07898 2.10451 2.07567 2.09689 2.10824 2.10130 2.08927 2.09262 2.07140 2.11830 2.09348 2.16522 1.94930 2.16866 2.06907 2.10379 2.11031 2.13612 2.02801 2.11905 1.86206 1.86433 1.96462 1.84265 1.95863 1.96330 1.86421 1.88348 1.88335 1.96956 1.96944 1.89005 1.91129 1.93861 1.93912 1.88963 1.88955 1.89429 0.00398 -3.13717 3.13878 -1.02211 1.01670 -0.52463 2.59864 2.81718 -0.34273 -0.21597 2.99925 2.71719 -0.35078 2.67813 -0.58326 -0.53056 2.49124 -2.93415 0.18472 0.22194 -2.94238 -3.08708 -0.01961 0.01290 -3.12843 -0.25966 3.01034 2.89942 -0.11377 0.07787 -3.03948 -3.08023 0.08560 -2.95854 0.14943 0.06271 -3.11250 -3.12449 0.00319 -0.00578 3.12190 0.02450 -3.08343 3.13429 0.02635 -0.05194 3.10378 3.12288 -0.00459 -3.11577 0.02626 -0.00720 3.13483 -0.05939 3.08180 -3.12597 0.01522 3.13743 -0.00992 -0.00376 3.13208 -0.00286 -3.13867 3.14139 0.00558 -0.00155 3.13976 3.13742 -0.00445 -0.00558 2.09538 -2.11287 3.13871 -1.04352 1.03141 -3.13781 -1.05158 1.05892 1.07847 -3.11848 -1.00798 -1.07113 1.01510 3.12560 -0.00002 0.00004 -0.00001 0.00003 0.00002 0.00005 -0.00004 0.00012 0.00006 0.00001 -0.00018 -0.00010 0.00009 0.00002 -0.00008 0.00008 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00010 0.00008 -0.00004 -0.00004 0.00001 0.00005 -0.00006 -0.00005 -0.00002 0.00008 0.00001 0.00007 -0.00005 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00005 -0.00002 0.00005 -0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00009 -0.00010 0.00012 -0.00006 0.00004 0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 -0.00012 -0.00019 0.00008 0.00011 -0.00010 0.00006 0.00004 0.00007 -0.00005 -0.00002 -0.00021 -0.00027 0.00034 -0.00014 0.00007 0.00015 0.00006 0.00006 0.00007 -0.00009 -0.00010 0.00002 0.00010 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00040 0.00040 -0.00002 -0.00006 0.00003 -0.00041 0.00062 0.00004 0.00107 -0.00082 -0.00011 -0.00128 -0.00057 0.00089 0.00048 0.00075 0.00034 -0.00025 0.00014 -0.00029 0.00010 0.00042 -0.00029 0.00020 0.00031 0.00069 0.00114 -0.00029 0.00016 -0.00036 -0.00078 0.00057 0.00015 0.00018 0.00025 -0.00025 -0.00019 -0.00077 -0.00030 -0.00038 0.00009 0.00003 -0.00003 0.00004 -0.00003 0.00027 -0.00020 0.00027 -0.00021 -0.00053 0.00027 -0.00052 0.00028 -0.00055 -0.00055 0.00017 0.00018 0.00003 -0.00005 0.00003 -0.00006 -0.00012 -0.00003 -0.00006 0.00003 0.00001 -0.00011 -0.00005 -0.00016 0.00075 0.00077 0.00074 0.00081 0.00083 0.00079 0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00005 0.00010 0.00013 0.00007 3.42615 2.66886 2.68574 2.67988 2.62477 2.83433 2.37170 2.42955 2.42774 2.43828 2.47617 2.62081 2.64199 1.96757 2.80690 2.78615 2.57659 2.55504 2.71750 2.73401 2.64595 2.66259 2.67316 2.65643 2.82299 2.06829 2.06382 2.69229 2.64557 2.67214 2.67634 2.83396 2.06534 2.06840 2.87956 2.08765 2.08760 2.08824 2.08471 2.08473 2.02539 2.23289 1.97548 2.05828 2.17288 2.05707 2.05108 2.13435 2.07586 2.07288 2.08877 2.18450 2.09393 2.00464 2.12906 2.01113 2.13642 2.12538 2.02094 2.13664 2.07701 2.06613 2.13958 2.10642 2.08732 2.08897 2.09960 2.07897 2.10453 2.07565 2.09695 2.10816 2.10123 2.08919 2.09276 2.07137 2.11845 2.09336 2.16503 1.94938 2.16877 2.06897 2.10386 2.11034 2.13619 2.02796 2.11904 1.86185 1.86406 1.96496 1.84250 1.95870 1.96345 1.86426 1.88354 1.88342 1.96947 1.96934 1.89007 1.91139 1.93857 1.93909 1.88962 1.88954 1.89428 0.00358 -3.13678 3.13876 -1.02217 1.01673 -0.52504 2.59926 2.81722 -0.34166 -0.21679 2.99914 2.71591 -0.35135 2.67902 -0.58278 -0.52981 2.49157 -2.93440 0.18486 0.22165 -2.94228 -3.08667 -0.01990 0.01310 -3.12812 -0.25896 3.01148 2.89913 -0.11361 0.07751 -3.04026 -3.07966 0.08576 -2.95836 0.14967 0.06246 -3.11269 -3.12526 0.00289 -0.00616 3.12199 0.02454 -3.08346 3.13432 0.02632 -0.05166 3.10357 3.12314 -0.00481 -3.11630 0.02654 -0.00772 3.13511 -0.05993 3.08125 -3.12579 0.01540 3.13746 -0.00997 -0.00373 3.13202 -0.00298 -3.13871 3.14133 0.00560 -0.00154 3.13965 3.13737 -0.00462 -0.00483 2.09615 -2.11214 3.13951 -1.04269 1.03221 -3.13777 -1.05150 1.05893 1.07845 -3.11847 -1.00803 -1.07103 1.01524 3.12567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000034 0.003532 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.116409e-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 R39 R40 1 2 3 4 5 5 6 7 8 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 20 21 22 23 23 23 25 26 28 28 28 29 29 29 22 27 27 27 24 28 24 12 13 12 13 15 21 30 16 17 21 26 16 17 19 20 19 20 24 31 32 22 25 25 26 27 33 34 29 35 36 37 38 39 1.8131 1.4122 1.4212 1.4181 1.3889 1.4998 1.2551 1.2856 1.2847 1.2903 1.3104 1.387 1.398 1.0412 1.4854 1.4742 1.3635 1.3521 1.438 1.4468 1.4002 1.409 1.4146 1.4057 1.494 1.0945 1.0921 1.4247 1.4 1.414 1.4163 1.4997 1.093 1.0945 1.5238 1.1047 1.1047 1.105 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-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 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 24 15 15 21 7 7 9 8 8 10 21 11 11 16 12 12 15 13 13 15 19 19 20 16 16 18 17 17 18 11 11 14 1 1 21 25 25 26 5 5 6 22 22 23 14 14 23 2 2 2 3 3 4 5 5 5 29 29 35 28 28 28 37 37 38 5 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 21 30 30 9 16 16 10 17 17 26 16 17 17 15 19 19 15 20 20 20 24 24 18 31 31 18 32 32 14 22 22 21 25 25 26 27 27 6 18 18 23 33 33 23 34 34 3 4 23 4 23 23 29 35 36 35 36 36 37 38 39 38 39 39 116.0288 127.9241 113.1936 117.9388 124.498 117.853 117.5262 122.2995 118.9422 118.7528 119.6779 125.1498 119.9799 114.8628 121.9947 115.2283 122.403 121.7776 115.7934 122.4156 119.0048 118.3746 122.5941 120.6907 119.5944 119.6871 120.299 119.1166 120.5795 118.927 120.143 120.7932 120.3953 119.7065 119.8982 118.6827 121.3695 119.9476 124.058 111.6869 124.2552 118.549 120.5386 120.9116 122.3908 116.1963 121.4129 106.6883 106.8181 112.5645 105.5759 112.2211 112.4887 106.8113 107.9153 107.9082 112.8477 112.8407 108.2919 109.5088 111.0741 111.1033 108.268 108.2633 108.535 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 24 24 24 21 21 30 30 15 15 30 30 7 7 9 9 8 8 10 10 26 26 21 21 11 11 17 17 11 11 16 16 12 12 15 15 13 13 15 15 20 20 24 24 19 19 24 24 19 19 20 20 11 11 14 14 1 1 21 21 26 26 27 27 25 25 27 27 25 25 25 26 26 26 5 5 5 35 35 35 36 36 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 24 24 28 28 28 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 21 21 26 26 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 29 29 6 18 29 35 36 16 17 16 17 14 22 14 22 15 19 15 19 15 20 15 20 11 22 23 34 12 19 12 19 13 20 13 20 18 31 18 31 18 32 18 32 16 31 16 31 17 32 17 32 5 6 5 6 1 25 1 25 23 33 23 33 22 33 22 33 14 34 14 34 2 3 4 2 3 4 37 38 39 37 38 39 37 38 0.228 -179.7469 179.8388 -58.5628 58.2526 -30.0592 148.8913 161.4124 -19.6371 -12.374 171.8442 155.6837 -20.0981 153.4457 -33.4181 -30.3989 142.7373 -168.1143 10.5838 12.716 -168.5859 -176.8769 -1.1234 0.7389 -179.2457 -14.8772 172.4796 166.1248 -6.5184 4.4619 -174.1495 -176.4839 4.9047 -169.512 8.5615 3.5931 -178.3334 -179.0202 0.1825 -0.3313 178.8714 1.4039 -176.6678 179.5814 1.5096 -2.9757 177.8333 178.9277 -0.2633 -178.5205 1.5047 -0.4125 179.6127 -3.4026 176.5741 -179.1047 0.8721 179.7616 -0.5684 -0.2154 179.4547 -0.164 -179.8328 179.9883 0.3195 -0.0888 179.895 179.761 -0.2551 -0.3195 120.0565 -121.0587 179.8347 -59.7892 59.0956 -179.7833 -60.2508 60.6717 61.7919 -178.6756 -57.753 -61.3713 58.1612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.6319095999998 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6.272723 1.352061 4.273208 4.243700 5.563098 6.414164 5.382236 6.492104 2.347932 2.762849 1.416268 7.682936 2.434661 0.000000 5.324995 1.412244 1.421214 1.418087 11.199408 10.500470 6.156424 9.511661 5.613592 7.841668 5.680757 5.961105 8.372692 3.782447 6.613226 6.699789 7.885712 8.927905 7.881907 8.930104 4.284558 3.808197 1.499711 10.207486 2.540930 2.524991 0.000000 10.835114 13.670887 12.699705 12.813916 1.499806 2.767150 7.492068 6.053253 8.368457 7.729287 7.923148 7.369427 6.443457 8.830852 6.573397 6.195753 5.674372 3.773712 4.944287 4.265670 8.963105 10.303113 11.251514 2.450886 11.379424 10.013422 12.534118 0.000000 11.407850 14.584345 13.648234 13.903738 2.427659 4.254610 8.785266 6.038862 9.449754 7.998461 8.645578 8.527396 6.706468 9.785846 7.367659 7.240604 6.250710 4.800674 6.115278 4.896488 9.781624 11.054309 12.182661 3.718782 12.198018 11.009487 13.508003 1.523844 0.000000 2.623458 6.782900 6.885505 7.032660 6.732482 7.145178 5.217392 3.717071 3.750565 1.757829 1.041161 4.010498 2.470129 3.278632 2.035968 3.364778 2.564684 4.772906 4.518857 3.968996 2.098148 2.646097 4.752874 6.251039 4.023147 4.413489 6.237976 8.232277 8.793047 0.000000 7.589153 9.346615 8.554060 8.139257 4.050811 2.560509 2.438270 6.046336 3.786606 6.155761 4.662043 2.608971 5.368877 4.696067 3.470013 2.161492 3.897452 2.175433 1.094491 3.421970 5.176565 6.553677 6.987426 2.691472 7.354635 5.706226 8.154083 5.072401 6.407809 5.482912 0.000000 7.256960 10.798381 10.177150 10.439839 2.431967 4.036247 6.086035 2.343674 6.041330 3.902701 4.613516 5.367464 2.608723 6.156344 3.479773 3.902912 2.162288 2.175050 3.427421 1.092128 5.855931 7.020842 8.453126 2.784385 8.248446 7.471055 9.877054 3.842050 4.161341 4.647895 4.334537 0.000000 2.923273 2.430645 3.803793 3.811487 10.939742 10.696590 6.735128 8.283412 5.296675 6.238714 4.611985 6.016432 7.121557 3.913902 5.903094 6.483540 7.027573 8.689983 7.853589 8.322417 3.441167 2.170120 2.186735 10.138085 1.092957 3.435616 2.777397 12.397243 13.174790 4.748066 8.412157 9.162778 0.000000 5.668868 4.140031 2.925198 2.915112 8.821160 7.922209 3.855719 8.046656 4.138743 6.861170 4.459520 3.924793 6.974275 2.081510 4.872846 4.579332 6.129252 6.615787 5.522562 6.882302 3.316101 3.856664 2.195391 7.749166 3.439967 1.094544 2.759710 10.060895 11.136687 5.329877 5.669471 7.872358 4.362881 0.000000 11.189844 14.042627 13.154434 13.086835 2.118782 2.704999 7.513721 6.692785 8.405602 8.222344 8.289732 7.446037 6.980749 9.197819 6.916105 6.401295 6.123668 4.083375 5.102732 4.736323 9.328483 10.669433 11.621322 2.700443 11.750010 10.379225 12.902747 1.104744 2.202243 8.634221 5.081308 4.429171 12.767738 10.418773 0.000000 11.228752 13.674225 12.538978 12.720517 2.118670 2.703458 7.483879 6.629550 8.618190 8.256449 8.240926 7.517327 6.969436 8.874534 6.896422 6.407797 6.114436 4.079205 5.109262 4.735296 9.162138 10.539790 11.269567 2.698079 11.524913 9.974196 12.476790 1.104716 2.202135 8.639639 5.105546 4.433870 12.570793 9.908872 1.790792 0.000000 12.506889 15.603681 14.609784 14.857736 3.398571 4.895435 9.642927 7.119813 10.421761 9.101112 9.723674 9.468678 7.810082 10.794001 8.429937 8.229895 7.343218 5.784062 7.043971 5.977018 10.839225 12.128464 13.197381 4.578365 13.254516 11.994276 14.499069 2.160528 1.105032 9.891210 7.229366 5.265088 14.242344 12.070363 2.551429 2.548625 0.000000 11.189846 14.317350 13.312056 13.742784 2.682724 4.677324 8.937665 5.630488 9.572664 7.701443 8.477331 8.638137 6.406987 9.596987 7.267123 7.278796 6.085552 4.894830 6.248398 4.805894 9.589573 10.834644 11.946921 3.998371 11.958157 10.798646 13.257378 2.179030 1.103216 8.580130 6.648074 3.987580 12.921303 10.934197 3.116370 2.551455 1.789542 0.000000 11.157048 14.674899 13.898151 14.087177 2.686683 4.679794 8.966316 5.711674 9.386443 7.671537 8.530653 8.580543 6.425953 9.901783 7.291440 7.277864 6.100945 4.902883 6.247197 4.812772 9.754234 10.966630 12.284492 4.003153 12.180878 11.178730 13.664028 2.179407 1.103230 8.580911 6.632702 3.988816 13.118752 11.402785 2.549545 3.116606 1.789500 1.791088 0.000000 0.2762673 0.0701852 0.0607575 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= 289 289 289 289 289 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 19701 NPrTT= 103016 LenC2= 14729 LenP2D= 45299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.15D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 287 289 289 289 289 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2004.78618262199 -2004.02635348738 0.759829134617 -2002.60774758346 1.418605903913 -2005.15659204425 -2.548844460792 -2005.37493955150 -0.218347507244 -2005.36910587720 0.005833674295 -2005.46892701780 -0.099821140593 -2005.47968115888 -0.010754141083 -2005.48065373939 -0.000972580514 -2005.48078556970 -0.000131830308 -2005.48081511750 -0.000029547798 -2005.48083207351 -0.000016956007 -2005.48084116539 -0.000009091887 -2005.48090137095 -0.000060205557 -2005.48090140970 -0.000000038754 -2005.48090089174 0.000000517965 -2005.48090572070 -0.000004828958 -2005.48090689252 -0.000001171826 -2005.48090702377 -0.000000131246 -2005.48090702968 -0.000000005908 -2005.48090703005 -0.000000000375 -2005.48090703027 -0.000000000214 -2005.48090703020 0.000000000069 -2005.48090703 23 1.999732376874e+03 -1.063435943075e+04 3.671778174834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325816 IEndB= 325816 NGot= 402653184 MDV= 402445451 LenX= 402445451 LenY= 402343886 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. 1.30237199e+00 -7.64376616e-01 -6.53584931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 9 9 9 8 8 8 8 8 8 7 7 7 7 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 0.004310707 0.005681423 -0.051570026 -0.042707408 0.016259029 -0.056050096 -0.007076413 -0.066728019 0.031652814 0.018432414 0.054006487 0.046799358 0.000145824 -0.010802039 -0.011727104 0.010015897 0.044080274 0.053379402 0.013623475 0.038999548 0.089912927 0.076082797 -0.056881995 -0.022467170 -0.066266791 0.030185008 -0.066105177 -0.082702497 -0.001412587 -0.050696906 -0.024822785 0.001637738 -0.006609297 0.042233792 -0.056603691 -0.019197514 0.003880347 0.044555418 0.056054744 0.002884559 0.002051169 -0.006384117 -0.009090930 -0.004703187 -0.013328081 0.009997031 -0.012596112 0.001150344 0.009845869 0.012531861 0.019157419 -0.001300697 0.003526408 0.005241294 -0.001022109 0.009156959 0.007525425 0.005670659 -0.011228376 -0.012993718 0.013893262 -0.004414032 0.005382859 -0.000377769 -0.006281044 0.040559068 -0.000494197 0.000319606 0.003922506 -0.013289443 -0.030256481 -0.040458192 -0.006739679 0.000908734 -0.003913850 0.002118501 -0.001528775 0.007056313 0.027845102 -0.003513237 -0.018495155 -0.001771012 -0.000830035 -0.001749085 0.008261914 -0.006249882 -0.002592181 0.010027098 0.006702069 0.016566306 -0.001867100 -0.004512418 -0.006636022 -0.007996645 0.005700068 0.003074747 0.000363189 -0.000331331 0.002496267 -0.001318289 0.001020503 -0.005188151 0.002984462 -0.000693911 0.002601829 0.003798781 0.000949239 0.001124258 0.004559474 -0.000197963 0.002097248 -0.002266150 -0.001883776 0.002588864 0.000134760 0.003377353 -0.002182151 0.089912927 0.026488094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2005.53690061750 -2005.53693521862 -0.000034601121 -2005.53693392548 0.000001293140 -2005.53693531855 -0.000001393067 -2005.53693546867 -0.000000150121 -2005.53693551217 -0.000000043501 -2005.53693551700 -0.000000004831 -2005.53693551728 -0.000000000276 -2005.53693551742 -0.000000000146 -2005.53693551751 -0.000000000089 -2005.53693552 10 1.997700769009e+03 -1.054435619810e+04 3.628195090293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325816 IEndB= 325816 NGot= 402653184 MDV= 402445451 LenX= 402445451 LenY= 402343886 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74385 1.22398 0.97521 1.00926 1.09565 0.93210 1.80336 1.80246 1.78116 0.22682 0.22750 0.22890 0.93550 0.91775 0.64961 0.94486 0.95635 0.54361 1.13103 0.86123 1.03129 0.91093 1.20631 1.40706 1.29707 0.37847 0.50095 0.43610 1.13104 0.86123 1.03186 0.91362 1.40608 1.22390 1.27477 0.49769 0.39763 0.42056 1.13104 0.86122 1.03227 0.91332 1.41516 1.18504 1.30463 0.50088 0.37389 0.43570 1.13240 0.85927 0.94990 0.90346 1.01895 1.18742 1.20903 0.21459 0.38974 0.42031 1.13254 0.85914 0.97681 0.86115 1.26941 1.06651 1.03549 0.42711 0.34158 0.26755 1.13277 0.85879 0.99356 0.93388 1.17479 1.21204 0.89585 0.38941 0.39108 0.19360 1.13277 0.85879 0.99402 0.93225 1.04478 0.98789 1.25124 0.28590 0.28192 0.40406 1.13277 0.85879 0.99173 0.93787 1.03025 1.14713 1.10736 0.30994 0.36349 0.31005 1.13273 0.85887 0.98467 0.94494 0.95716 1.22778 1.11025 0.24171 0.42151 0.35837 1.15907 0.83109 0.81950 0.76343 0.94414 1.13384 1.05761 0.07262 0.42625 0.20666 1.15966 0.83049 0.89320 0.65110 0.97420 0.98335 0.94833 0.24173 0.23027 0.06428 1.15965 0.83049 0.89087 0.65615 0.94935 0.97624 0.98445 0.11176 0.20147 0.21589 1.15969 0.83032 0.88324 0.74804 1.10855 0.86574 0.97203 0.17263 0.30054 -0.00491 1.17434 0.81394 0.76380 0.32942 0.85411 0.85918 0.86225 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1.17445 0.81420 0.75214 0.60347 0.69476 0.96127 0.91427 0.04035 0.13887 0.12881 1.17421 0.81437 0.72583 0.68511 0.90995 0.90140 0.91221 0.18418 0.17449 0.18770 0.45826 0.17227 0.49886 0.17828 0.49978 0.17081 0.50445 0.19667 0.51053 0.20087 0.51242 0.25146 0.51240 0.25118 0.50647 0.27474 0.50822 0.25808 0.50833 0.25883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl F F F O O O O O O N N N N 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 0.002055 -0.160427 -0.158382 -0.153157 -0.285095 -0.237292 -0.175766 -0.173632 -0.189357 -0.237990 -0.414211 0.023380 0.023676 -0.035868 0.254476 0.372726 0.243410 0.306033 -0.532860 -0.498042 0.300001 -0.286826 0.331487 0.183936 -0.222325 -0.416610 0.261578 -0.222586 -0.669435 0.369476 0.322866 0.329409 0.298881 0.288597 0.236123 0.236421 0.218787 0.233699 0.232846 0.00000 1.61728994e+00 -9.31330680e-01 -4.18853490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1107 -2.3672 -1.0646 4.8616 -151.2124 -184.2852 -187.0296 -3.4225 10.3853 -13.8145 22.9634 -10.1095 -12.8539 -3.4225 10.3853 -13.8145 404.6990 27.0751 45.0750 32.8667 -63.8384 -36.2773 -3.2447 23.2796 25.5672 -30.7293 -14295.5734 -1697.3886 -3089.3703 515.4273 421.2842 1044.5701 -526.0104 -187.9655 -575.0727 -2847.2741 -3234.0460 -867.8683 -330.3187 16.8103 327.7003 0 -2005.5369355 5.866E-9 5.771E-5 17.0726908,-7.5161333,-9.5565575,-2.5445407,7.7212219,-10.2707245 C01 [X(C15H10Cl1F3N4O6)] 1.6172899 -0.9313307 -0.4188535 @ -0.000001427 0.000004038 0.000017729 -0.000082752 0.000008303 0.000044010 -0.000038114 0.000022482 0.000008899 -0.000060884 0.000021090 0.000021088 -0.000008944 0.000005343 0.000058817 0.000009195 -0.000072640 -0.000008584 0.000003839 0.000053104 0.000107568 0.000031272 -0.000043601 -0.000019920 0.000008014 -0.000012204 -0.000020935 0.000165724 -0.000059886 0.000073170 0.000199181 0.000036497 0.000029093 0.000037928 -0.000104011 -0.000092704 -0.000232469 0.000085200 -0.000130826 -0.000006157 -0.000030830 -0.000034979 -0.000126152 -0.000041274 -0.000005522 -0.000006087 0.000031966 0.000002009 0.000003751 0.000061472 0.000077694 0.000066627 0.000004632 0.000066503 0.000005814 0.000014119 -0.000003950 0.000019999 -0.000029928 0.000012480 -0.000060818 0.000051580 -0.000003049 -0.000001896 -0.000002518 0.000065975 -0.000031089 0.000003565 0.000059194 -0.000119739 0.000109374 -0.000132030 -0.000022415 -0.000002780 -0.000095005 -0.000025703 -0.000019492 -0.000016497 0.000205717 -0.000043352 -0.000075547 0.000031646 -0.000038928 -0.000024385 -0.000022290 0.000020149 0.000013191 -0.000000942 -0.000024484 -0.000011285 -0.000001774 -0.000003447 -0.000001600 -0.000003976 0.000003361 -0.000001703 0.000018887 0.000002054 0.000016548 0.000004181 0.000007831 0.000002224 0.000009313 -0.000014178 -0.000005599 0.000015338 -0.000008477 -0.000008982 0.000012866 -0.000010759 -0.000006077 0.000008602 0.000023665 -0.000000793 -0.000004268 -0.000007037 0.000023781 424.6319095999998 AuxInfo=1/0/N:29,28,19,20,25,26,18,23,22,16,17,15,21,24,27,1,2,3,4,14,11,12,13,6,7,9,8,10,5/E:(3,4)(10,11)(17,18,19)(22,23)(25,26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1,28.1/rA:39ClFFFOO1O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;;;;;s7s9;s8s10;;s11;s12s15;s13s15;;s16s18;s17s18;s11s14;s1s21;;s5s6s18;s22s23;s14s23;s2s3s4s23;s5;s28;s11;s19;s20;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183132 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H10ClF3N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.6319095999998 0 1 AuxInfo=1/0/N:29,28,19,20,25,26,18,23,22,16,17,15,21,24,27,1,2,3,4,14,11,12,13,6,7,9,8,10,5/E:(3,4)(10,11)(17,18,19)(22,23)(25,26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1,28.1/rA:39ClFFFOO1O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;;;;;s7s9;s8s10;;s11;s12s15;s13s15;;s16s18;s17s18;s11s14;s1s21;;s5s6s18;s22s23;s14s23;s2s3s4s23;s5;s28;s11;s19;s20;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6264.inp" -scrdir="/scratch/" chk=000183132-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 000183132 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 35 19 19 19 16 16 16 16 16 16 14 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000071 0.084056 0.024900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2912.9234253949 318 748 318 110 110 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.6319095999998 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2.893782 2.446094 2.441272 0.000000 6.778262 9.005934 8.296594 8.046727 3.688655 2.880304 2.773188 4.980031 3.520614 5.081186 3.776650 2.437195 4.275000 4.213002 2.487240 1.400173 2.803277 1.414577 0.000000 6.580759 9.886062 9.279427 9.428916 2.766542 3.699138 5.014869 2.721783 4.985469 3.629344 3.752764 4.278397 2.442599 5.171391 2.502807 2.811112 1.408983 1.405723 2.430117 0.000000 2.816183 5.033161 4.982078 4.982658 7.509321 7.318182 4.078376 5.449304 2.811894 3.786374 1.397968 3.102942 4.222527 1.363507 2.502284 3.131151 3.737519 5.249585 4.484869 4.941704 0.000000 1.813059 4.179255 4.682903 4.689802 8.830545 8.721161 5.255922 6.254109 3.696249 4.268822 2.446309 4.307673 5.043059 2.424449 3.765629 4.496087 4.872708 6.606963 5.872730 6.178761 1.424713 0.000000 4.096410 2.422600 2.425099 2.426324 9.874955 9.315197 5.157934 8.065269 4.381048 6.380844 4.182528 4.744612 6.902200 2.425995 5.153051 5.352591 6.422449 7.589769 6.600603 7.511728 2.785912 2.418975 0.000000 8.773911 11.350223 10.467641 10.430701 1.388942 1.255055 5.074260 5.072301 5.958740 6.159755 5.768784 4.923249 4.984574 6.505072 4.386699 3.795286 3.828900 1.493982 2.498336 2.543747 6.703822 8.079340 8.928513 0.000000 2.786176 2.779386 3.531384 3.539067 9.936146 9.635089 5.718118 7.545826 4.402109 5.614696 3.720442 5.008496 6.361424 2.820952 4.942949 5.453901 6.124574 7.669568 6.807544 7.370707 2.445021 1.399969 1.414006 9.101195 0.000000 4.575559 3.736641 3.023695 3.021396 8.684217 8.002958 3.960424 7.404609 3.645471 6.009036 3.617562 3.673118 6.272723 1.352061 4.273208 4.243700 5.563098 6.414165 5.382235 6.492104 2.347932 2.762849 1.416268 7.682936 2.434661 0.000000 5.324995 1.412244 1.421214 1.418087 11.199408 10.500471 6.156424 9.511662 5.613592 7.841668 5.680756 5.961106 8.372692 3.782447 6.613226 6.699790 7.885712 8.927906 7.881907 8.930104 4.284558 3.808197 1.499711 10.207486 2.540930 2.524991 0.000000 10.835114 13.670886 12.699705 12.813916 1.499807 2.767149 7.492068 6.053253 8.368456 7.729287 7.923148 7.369427 6.443457 8.830852 6.573397 6.195753 5.674372 3.773712 4.944287 4.265670 8.963104 10.303113 11.251514 2.450886 11.379423 10.013421 12.534118 0.000000 11.407850 14.584345 13.648234 13.903738 2.427659 4.254610 8.785266 6.038861 9.449754 7.998461 8.645578 8.527396 6.706467 9.785845 7.367659 7.240603 6.250709 4.800674 6.115278 4.896488 9.781624 11.054310 12.182661 3.718782 12.198018 11.009487 13.508003 1.523845 0.000000 2.623458 6.782899 6.885505 7.032659 6.732482 7.145179 5.217391 3.717072 3.750565 1.757829 1.041161 4.010498 2.470129 3.278632 2.035968 3.364777 2.564684 4.772906 4.518857 3.968996 2.098148 2.646097 4.752874 6.251039 4.023147 4.413489 6.237976 8.232278 8.793047 0.000000 7.589153 9.346615 8.554060 8.139257 4.050811 2.560509 2.438270 6.046336 3.786606 6.155761 4.662044 2.608972 5.368878 4.696066 3.470013 2.161492 3.897452 2.175434 1.094491 3.421970 5.176565 6.553678 6.987426 2.691472 7.354635 5.706226 8.154083 5.072400 6.407809 5.482912 0.000000 7.256960 10.798381 10.177150 10.439839 2.431967 4.036247 6.086036 2.343674 6.041330 3.902702 4.613517 5.367465 2.608724 6.156344 3.479773 3.902912 2.162289 2.175050 3.427422 1.092128 5.855931 7.020842 8.453125 2.784385 8.248446 7.471056 9.877054 3.842049 4.161340 4.647895 4.334537 0.000000 2.923273 2.430644 3.803793 3.811486 10.939742 10.696590 6.735128 8.283413 5.296675 6.238714 4.611984 6.016431 7.121556 3.913902 5.903094 6.483540 7.027573 8.689983 7.853589 8.322417 3.441167 2.170119 2.186735 10.138085 1.092958 3.435616 2.777398 12.397243 13.174789 4.748066 8.412157 9.162778 0.000000 5.668868 4.140031 2.925198 2.915112 8.821160 7.922210 3.855719 8.046657 4.138743 6.861170 4.459519 3.924793 6.974275 2.081510 4.872846 4.579333 6.129252 6.615788 5.522562 6.882302 3.316101 3.856665 2.195392 7.749167 3.439967 1.094544 2.759710 10.060895 11.136687 5.329877 5.669472 7.872358 4.362881 0.000000 11.189844 14.042627 13.154434 13.086835 2.118783 2.704999 7.513722 6.692785 8.405602 8.222345 8.289732 7.446037 6.980750 9.197819 6.916106 6.401296 6.123669 4.083375 5.102733 4.736324 9.328483 10.669434 11.621322 2.700443 11.750010 10.379225 12.902747 1.104744 2.202244 8.634221 5.081308 4.429171 12.767738 10.418774 0.000000 11.228753 13.674225 12.538978 12.720518 2.118671 2.703458 7.483880 6.629550 8.618190 8.256449 8.240927 7.517327 6.969436 8.874534 6.896422 6.407797 6.114437 4.079205 5.109263 4.735297 9.162138 10.539790 11.269567 2.698079 11.524913 9.974196 12.476791 1.104716 2.202135 8.639639 5.105547 4.433870 12.570793 9.908873 1.790792 0.000000 12.506890 15.603681 14.609784 14.857737 3.398571 4.895435 9.642927 7.119813 10.421761 9.101113 9.723675 9.468679 7.810082 10.794001 8.429938 8.229896 7.343219 5.784062 7.043972 5.977019 10.839225 12.128465 13.197382 4.578365 13.254516 11.994277 14.499070 2.160529 1.105033 9.891211 7.229366 5.265088 14.242344 12.070364 2.551429 2.548626 0.000000 11.189846 14.317349 13.312056 13.742784 2.682724 4.677324 8.937666 5.630488 9.572663 7.701444 8.477332 8.638137 6.406988 9.596987 7.267123 7.278796 6.085552 4.894830 6.248398 4.805894 9.589573 10.834644 11.946921 3.998371 11.958157 10.798646 13.257378 2.179031 1.103217 8.580130 6.648074 3.987580 12.921303 10.934197 3.116371 2.551455 1.789543 0.000000 11.157048 14.674899 13.898152 14.087177 2.686684 4.679794 8.966317 5.711674 9.386443 7.671537 8.530653 8.580543 6.425953 9.901783 7.291440 7.277865 6.100946 4.902883 6.247198 4.812773 9.754234 10.966631 12.284493 4.003153 12.180878 11.178731 13.664029 2.179408 1.103230 8.580911 6.632702 3.988816 13.118752 11.402785 2.549546 3.116607 1.789500 1.791089 0.000000 C15H10ClF3N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.6319095999998 AuxInfo=1/0/N:29,28,19,20,25,26,18,23,22,16,17,15,21,24,27,1,2,3,4,14,11,12,13,6,7,9,8,10,5/E:(3,4)(10,11)(17,18,19)(22,23)(25,26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,24.1,25.1,26.1,27.1,28.1/rA:39ClFFFOO1O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;;;;;;s7s9;s8s10;;s11;s12s15;s13s15;;s16s18;s17s18;s11s14;s1s21;;s5s6s18;s22s23;s14s23;s2s3s4s23;s5;s28;s11;s19;s20;s25;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2762673 0.0701852 0.0607575 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= 19701 NPrTT= 103016 LenC2= 14729 LenP2D= 45299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.15D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 287 288 289 289 289 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2004.78154145885 -2004.88320494969 -0.101663490838 -1999.20476446342 5.678440486265 -2004.84925232224 -5.644487858815 -2004.71211133771 0.137140984530 -2005.46662375802 -0.754512420313 -2005.47644610426 -0.009822346239 -2005.52733368282 -0.050887578558 -2005.53379362805 -0.006459945232 -2005.53578816627 -0.001994538218 -2005.53667734149 -0.000889175222 -2005.53676370671 -0.000086365219 -2005.53679790798 -0.000034201272 -2005.53683754549 -0.000039637514 -2005.53685119790 -0.000013652405 -2005.53690950320 -0.000058305306 -2005.53690204364 0.000007459563 -2005.53690993678 -0.000007893135 -2005.53690342382 0.000006512955 -2005.53691452793 -0.000011104112 -2005.53691512258 -0.000000594641 -2005.53691513412 -0.000000011550 -2005.53691513709 -0.000000002961 -2005.53691513725 -0.000000000166 -2005.53691513727 -0.000000000022 -2005.53691514 25 1.997700959918e+03 -1.054435687102e+04 3.628195570572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326332 IEndB= 326332 NGot= 402653184 MDV= 402444935 LenX= 402444935 LenY= 402343370 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652472 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= 630000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 1.37D+03 2.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.06D+03 8.45D+00. 117 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 2.82D+00 2.47D-01. 117 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 5.78D-03 6.24D-03. 110 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.02D-06 1.01D-04. 41 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.80D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 7.00D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.61D-14 Solved reduced A of dimension 622 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.504 -1.253 265.115 -17.252 -2.361 130.307 781.572 -10.343 669.692 -80.043 8.179 252.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6964.300S 2017-10-16T05:32:55.000+02:00 -100.74927 -24.32612 -24.31852 -24.31845 -18.83380 -18.83316 -18.83101 -18.82138 -18.82053 -18.78522 -14.24505 -14.23411 -14.09005 -14.05353 -10.17473 -10.05723 -10.04214 -10.04051 -10.01775 -10.01749 -10.01224 -9.99286 -9.98143 -9.98059 -9.97682 -9.97497 -9.97454 -9.97350 -9.91129 -9.22802 -7.05402 -7.03992 -7.03956 -1.20647 -1.14184 -1.13277 -1.13258 -1.12519 -1.03273 -0.98742 -0.97776 -0.95988 -0.95551 -0.91001 -0.85664 -0.83954 -0.80017 -0.79520 -0.77215 -0.74051 -0.72237 -0.70455 -0.67827 -0.67087 -0.64963 -0.62454 -0.61421 -0.58872 -0.58048 -0.55454 -0.54273 -0.53999 -0.53611 -0.53271 -0.52780 -0.51845 -0.50453 -0.50305 -0.49447 -0.48926 -0.48471 -0.47595 -0.46439 -0.45753 -0.45365 -0.44498 -0.44074 -0.43426 -0.42786 -0.41296 -0.41022 -0.40748 -0.40646 -0.40452 -0.39263 -0.38946 -0.37794 -0.37675 -0.37372 -0.36710 -0.36618 -0.36018 -0.35113 -0.34710 -0.33601 -0.32572 -0.31680 -0.30700 -0.30353 -0.29853 -0.29339 -0.28647 -0.28153 -0.28029 -0.27704 -0.27317 -0.26351 -0.25720 -0.25478 -0.24150 -0.17129 -0.15766 -0.12423 -0.10666 -0.09629 -0.07966 -0.05898 -0.03323 0.00717 0.01160 0.01481 0.02643 0.03305 0.04375 0.05889 0.06987 0.07404 0.08355 0.08631 0.09094 0.10050 0.11425 0.12032 0.12270 0.12831 0.13567 0.14501 0.14631 0.14734 0.15475 0.15775 0.16068 0.16286 0.17341 0.17926 0.18397 0.18967 0.20387 0.20709 0.21130 0.21841 0.22376 0.22670 0.23623 0.23848 0.24345 0.24648 0.25522 0.25885 0.26316 0.26612 0.27037 0.27346 0.27908 0.28336 0.28919 0.29353 0.29737 0.30418 0.31064 0.31480 0.31698 0.32926 0.33474 0.34017 0.34293 0.34811 0.35549 0.36030 0.36102 0.36875 0.37833 0.38874 0.39713 0.39768 0.40420 0.40974 0.42895 0.43706 0.44013 0.45245 0.46672 0.47098 0.47985 0.48932 0.49457 0.50333 0.50424 0.51049 0.52409 0.52556 0.54002 0.54716 0.55877 0.56936 0.57838 0.57944 0.58978 0.59645 0.60998 0.62251 0.64118 0.64359 0.65178 0.65561 0.67335 0.68499 0.69066 0.69553 0.70541 0.71834 0.72237 0.72630 0.73779 0.74679 0.76123 0.76931 0.78463 0.78577 0.79554 0.80338 0.81344 0.82091 0.83362 0.84341 0.85483 0.86042 0.86875 0.87735 0.88787 0.90016 0.90645 0.93676 0.94082 0.94409 0.94627 0.95713 0.97897 0.98733 0.99788 1.01268 1.02709 1.04773 1.04867 1.05571 1.06369 1.06393 1.07175 1.08107 1.08515 1.09810 1.10743 1.12695 1.14079 1.18266 1.20990 1.23155 1.24133 1.25924 1.29065 1.31744 1.33272 1.37356 1.40773 1.42099 1.52484 1.54914 1.62449 1.65036 1.71556 1.72863 1.73641 1.75289 1.84537 2.17413 5.83875 5.86946 5.88892 8.82876 22.19396 22.26041 22.36473 22.46693 22.47353 22.47529 22.54532 22.55270 22.56409 22.59975 22.60199 22.63198 22.66479 22.69575 22.73283 31.30146 31.32763 31.47854 31.52380 41.42200 41.45678 41.48866 41.52255 41.52868 41.53287 52.88094 52.92000 53.04520 217.73786 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl F F F O O O O O O N N N N 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 0.002019 -0.160441 -0.158362 -0.153150 -0.285085 -0.237257 -0.175776 -0.173637 -0.189377 -0.237989 -0.414270 0.023328 0.023662 -0.036105 0.254704 0.372830 0.243607 0.306059 -0.533248 -0.498179 0.300294 -0.286819 0.331455 0.183873 -0.222105 -0.416692 0.261507 -0.222582 -0.669458 0.369481 0.322904 0.329440 0.298837 0.288590 0.236158 0.236434 0.218793 0.233708 0.232849 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 25 26 27 28 29 Cl F F F O O O O O O N N N N C C C C C C C C C C C C C C C 0.002019 -0.160441 -0.158362 -0.153150 -0.285085 -0.237257 -0.175776 -0.173637 -0.189377 -0.237989 -0.044789 0.023328 0.023662 -0.036105 0.254704 0.372830 0.243607 0.306059 -0.210344 -0.168739 0.300294 -0.286819 0.331455 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