Gaussian 09 GINC-KIMIK2158 CBGUSER 000164179 EM64L-G09RevD.01 4-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 326.66750319999977 0 1 AuxInfo=1/0/N:19,20,14,21,15,16,22,23,13,7,18,6,12,10,24,9,17,8,11,1,2,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:40ClFO1NN2CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s5s9;s3s4;s8;s9;s10;s10;s2s11;s5s13;s12;s14;s17s20;s15;s16;s1s22s23;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1391.inp" -scrdir="/scratch/" chk=000164179.chk nprocshared=12 mem=21GB #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 000164179 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 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 22 23 23 24 17 12 6 8 12 11 18 7 25 26 10 27 28 9 13 11 14 15 16 17 19 18 29 20 30 22 31 23 32 21 33 34 35 36 21 37 38 24 39 24 40 1.721 1.342 1.2336 1.4937 1.3997 1.4353 1.3464 1.3529 1.5281 1.0969 1.0965 1.5093 1.0975 1.0982 1.4014 1.3874 1.4107 1.4052 1.386 1.386 1.3922 1.5116 1.3801 1.0847 1.3921 1.087 1.3949 1.0863 1.3949 1.0864 1.3971 1.0851 1.0928 1.0927 1.0941 1.3892 1.0857 1.086 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 8 11 4 4 4 7 7 25 6 6 6 10 10 27 4 4 9 8 8 11 7 7 15 5 5 9 3 3 4 8 8 18 9 9 20 10 10 22 10 10 23 2 2 11 5 5 13 12 12 12 34 34 35 14 14 21 17 17 20 15 15 24 16 16 24 1 1 22 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 12 18 7 25 26 25 26 26 10 27 28 27 28 28 9 13 13 11 14 14 15 16 16 9 17 17 4 19 19 18 29 29 20 30 30 22 31 31 23 32 32 11 21 21 13 33 33 34 35 36 35 36 36 21 37 37 20 38 38 24 39 39 24 40 40 22 23 23 118.2706 118.5345 123.058 118.2126 110.9618 109.0585 108.3347 110.9223 110.2453 107.2057 113.1063 110.1599 109.9764 109.0603 109.2971 104.9124 121.9724 117.8331 120.1945 118.0842 121.5848 120.331 119.371 119.3565 121.2726 121.855 120.0793 118.0657 124.099 117.8536 118.0274 117.5428 122.0201 120.4368 120.3928 121.8527 117.7543 119.3693 121.1457 119.4849 119.3651 121.1485 119.4862 119.6542 118.7345 121.6113 124.1109 115.0587 120.8303 110.0463 110.2952 109.6744 110.0504 108.4631 108.2685 119.5768 120.2031 120.2201 120.0224 119.8927 120.0849 119.9935 119.2019 120.8046 119.9986 119.1908 120.8106 120.0048 119.9942 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 12 12 12 6 6 12 12 6 6 8 8 18 18 11 11 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 4 4 13 13 4 4 9 9 8 8 14 14 8 8 11 11 7 7 16 16 7 7 15 15 5 5 9 9 3 3 3 4 4 4 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 2 2 11 11 14 14 37 37 15 15 39 39 16 16 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 6 6 6 8 8 8 8 12 12 12 12 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 7 25 26 7 25 26 9 13 9 13 3 19 3 19 9 17 13 33 10 27 28 10 27 28 10 27 28 15 16 15 16 15 16 11 14 11 14 18 29 18 29 5 17 5 17 20 30 20 30 22 31 22 31 23 32 23 32 2 21 2 21 34 35 36 34 35 36 5 33 5 33 21 37 21 37 24 39 24 39 24 40 24 40 20 38 20 38 17 38 17 38 1 23 1 23 1 22 1 22 94.1117 -28.3636 -144.7345 -90.008 147.5167 31.1458 85.6975 -94.3136 -89.9838 90.0051 0.0095 178.343 175.68 -5.9866 0.0356 -179.97 -0.048 -179.9558 178.0951 -59.5704 55.5893 -60.5176 61.8169 176.9766 58.0726 -179.5928 -64.4332 -89.9593 90.0076 147.0946 -32.9386 32.9242 -147.1089 179.9667 -0.0375 -0.0219 179.9738 -179.9776 -0.2022 0.0115 179.7869 -0.002 -179.9966 -179.9978 0.0076 -179.9977 0.1244 -0.0021 -179.8799 179.9797 0.1151 0.0135 -179.8511 -179.9656 -0.1205 0.0006 179.8457 -0.0803 179.9979 179.9143 -0.0075 117.1529 -121.2425 -2.0879 -61.2863 60.3183 179.4729 0.0244 179.9272 -179.7547 0.1481 -0.0039 -179.9665 179.8789 -0.0838 -0.0151 -179.9592 179.8518 -0.0923 -0.0131 179.9391 -179.8608 0.0914 -179.9208 0.0474 0.0017 179.9699 0.0041 -179.9641 179.9668 -0.0014 -179.9267 0.0028 0.0165 179.946 179.9409 0.0114 -0.0105 -179.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13530 LenP2D= 42621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.58D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00243 0.00398 0.00467 0.00984 0.01057 0.01608 0.01693 0.02024 0.02076 0.02090 0.02102 0.02150 0.02155 0.02156 0.02157 0.02157 0.02160 0.02180 0.02182 0.02192 0.02202 0.02210 0.02215 0.02227 0.02248 0.02284 0.02333 0.02379 0.02573 0.03770 0.04206 0.04369 0.05380 0.05542 0.06951 0.07301 0.08758 0.09294 0.12602 0.13048 0.15169 0.15776 0.15939 0.15987 0.15999 0.16000 0.16001 0.16006 0.16014 0.16037 0.16103 0.16162 0.19278 0.21648 0.22004 0.22049 0.22166 0.22547 0.23099 0.23417 0.24326 0.24639 0.24648 0.24860 0.24895 0.24995 0.25015 0.25093 0.25644 0.26198 0.27988 0.29369 0.30266 0.31495 0.32509 0.33153 0.33936 0.33985 0.34130 0.34175 0.34332 0.34504 0.34550 0.35160 0.35180 0.35199 0.35235 0.35243 0.35296 0.35343 0.35424 0.35518 0.39786 0.41338 0.42034 0.42404 0.42925 0.43789 0.44470 0.45344 0.45677 0.45773 0.46391 0.46487 0.46888 0.47271 0.47706 0.47865 0.52371 0.53306 0.53923 0.57669 0.88129 RFO step: Lambda=-4.04731652D-08. 1 2 0.00132412 0.00000086 0.00000069 0.00000006 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 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.45142 2.63916 2.39716 2.81225 2.71960 2.65807 2.61798 2.54368 2.93978 2.08650 2.08604 2.87207 2.09039 2.08790 2.72929 2.64279 2.74457 2.70455 2.68304 2.67939 2.71138 2.87971 2.70338 2.06782 2.64006 2.06780 2.66877 2.07239 2.67171 2.07249 2.62824 2.07127 2.08860 2.08435 2.07946 2.69892 2.06833 2.06691 2.66160 2.06697 2.65964 2.06705 2.06397 2.05566 2.15821 2.04301 1.95972 1.89755 1.88001 1.92209 1.90170 1.90160 1.93691 1.90497 1.87705 1.93049 1.92464 1.88831 2.09530 2.11191 2.07577 2.03813 2.14980 2.09517 2.09689 2.11852 2.06723 2.15858 2.08238 2.04216 2.09882 2.13363 2.05054 2.08670 2.10052 2.09584 2.09806 2.08006 2.10494 2.11560 2.08599 2.08156 2.11635 2.08942 2.07738 2.06737 2.07284 2.14295 2.16385 2.02662 2.09262 1.93336 1.96766 1.88124 1.88002 1.88391 1.91614 2.10969 2.09678 2.07670 2.07809 2.08728 2.11779 2.07096 2.11025 2.10197 2.07016 2.11079 2.10222 2.07854 2.07857 2.12606 1.58922 -0.54199 -2.60013 -1.44555 2.70643 0.64828 1.31151 -1.80817 -1.94365 1.21986 0.00218 -3.11840 -3.02635 0.13626 0.00202 3.13199 0.01724 -3.13923 3.07802 -1.07322 0.97152 -1.08796 1.04399 3.08873 0.99684 3.12880 -1.10965 -1.39604 1.70955 2.77012 -0.40748 0.68208 -2.49552 -3.09850 0.05750 0.02163 -3.10556 3.11517 -0.00972 -0.00475 -3.12963 -0.02122 3.13175 3.10645 -0.02377 -3.13744 0.02152 0.01901 -3.10522 3.10959 -0.04135 0.00296 3.13520 -3.10889 0.04073 -0.00271 -3.13628 0.01757 -3.11871 -3.13488 0.01203 1.69872 -2.47630 -0.35874 -1.46434 0.64382 2.76139 -0.01615 3.14084 3.10878 -0.01741 -0.00149 -3.13680 3.12249 -0.01282 -0.00231 3.13545 -3.13457 0.00318 0.00182 -3.13531 3.13544 -0.00168 -3.13136 0.00185 0.00490 3.13811 -0.01051 3.13961 3.12487 -0.00820 3.13829 0.00138 0.00051 -3.13639 -3.13804 -0.00114 -0.00089 3.13601 0.00002 -0.00005 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00010 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00004 -0.00008 -0.00005 -0.00005 -0.00001 0.00008 0.00004 -0.00002 -0.00006 0.00012 -0.00013 -0.00005 -0.00011 0.00005 0.00002 -0.00003 0.00000 -0.00009 0.00002 0.00000 0.00006 0.00003 0.00002 -0.00011 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00009 0.00007 -0.00001 -0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00007 0.00000 0.00000 -0.00005 0.00005 -0.00008 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00005 0.00015 -0.00006 -0.00003 -0.00005 0.00007 -0.00009 0.00006 0.00012 0.00016 -0.00009 -0.00011 -0.00013 -0.00007 0.00003 0.00004 0.00005 -0.00007 0.00003 0.00000 -0.00006 0.00007 -0.00008 0.00006 0.00002 -0.00001 -0.00011 0.00012 -0.00006 0.00009 -0.00002 -0.00003 0.00005 -0.00003 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00009 -0.00003 -0.00006 0.00001 -0.00003 0.00002 -0.00011 0.00020 -0.00006 0.00018 -0.00018 -0.00004 -0.00002 -0.00003 0.00006 0.00006 -0.00007 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 -0.00093 -0.00092 -0.00077 -0.00029 -0.00029 -0.00014 0.00085 0.00103 0.00018 0.00035 0.00013 0.00034 0.00080 0.00100 -0.00012 0.00005 -0.00015 -0.00004 -0.00060 -0.00060 -0.00061 -0.00061 -0.00061 -0.00061 -0.00071 -0.00070 -0.00071 -0.00027 -0.00009 -0.00040 -0.00022 -0.00011 0.00008 -0.00003 -0.00004 -0.00020 -0.00021 -0.00021 -0.00029 -0.00003 -0.00012 0.00029 0.00013 0.00030 0.00014 -0.00010 -0.00004 -0.00011 -0.00005 0.00018 0.00017 0.00000 -0.00001 -0.00019 -0.00025 -0.00001 -0.00007 -0.00020 -0.00024 -0.00005 -0.00009 -0.00258 -0.00229 -0.00226 -0.00279 -0.00250 -0.00247 0.00023 0.00012 0.00031 0.00020 0.00003 -0.00003 -0.00003 -0.00009 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00006 0.00006 0.00012 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00008 0.00009 0.00000 -0.00001 0.00006 0.00004 -0.00001 0.00000 -0.00006 -0.00005 3.45154 2.63902 2.39710 2.81214 2.71965 2.65809 2.61795 2.54368 2.93969 2.08651 2.08604 2.87213 2.09042 2.08791 2.72918 2.64281 2.74459 2.70450 2.68300 2.67937 2.71129 2.87979 2.70337 2.06781 2.64011 2.06779 2.66879 2.07237 2.67174 2.07248 2.62831 2.07127 2.08860 2.08430 2.07951 2.69884 2.06833 2.06692 2.66158 2.06697 2.65962 2.06705 2.06396 2.05562 2.15819 2.04306 1.95987 1.89750 1.87998 1.92203 1.90177 1.90151 1.93697 1.90509 1.87721 1.93040 1.92452 1.88818 2.09523 2.11194 2.07581 2.03817 2.14972 2.09520 2.09688 2.11846 2.06730 2.15851 2.08244 2.04219 2.09881 2.13352 2.05065 2.08664 2.10061 2.09582 2.09803 2.08011 2.10491 2.11556 2.08605 2.08154 2.11632 2.08945 2.07739 2.06746 2.07282 2.14290 2.16386 2.02659 2.09264 1.93324 1.96786 1.88117 1.88020 1.88373 1.91610 2.10967 2.09674 2.07676 2.07815 2.08721 2.11780 2.07094 2.11023 2.10201 2.07014 2.11079 2.10225 2.07853 2.07853 2.12612 1.58830 -0.54291 -2.60090 -1.44584 2.70614 0.64814 1.31236 -1.80714 -1.94347 1.22021 0.00230 -3.11806 -3.02555 0.13727 0.00190 3.13204 0.01709 -3.13927 3.07741 -1.07382 0.97092 -1.08857 1.04339 3.08812 0.99614 3.12809 -1.11036 -1.39631 1.70946 2.76972 -0.40770 0.68197 -2.49544 -3.09853 0.05746 0.02143 -3.10577 3.11496 -0.01001 -0.00478 -3.12975 -0.02093 3.13188 3.10675 -0.02363 -3.13754 0.02148 0.01890 -3.10527 3.10977 -0.04118 0.00296 3.13520 -3.10908 0.04048 -0.00272 -3.13635 0.01736 -3.11895 -3.13493 0.01194 1.69614 -2.47859 -0.36100 -1.46714 0.64132 2.75891 -0.01593 3.14096 3.10909 -0.01721 -0.00146 -3.13683 3.12245 -0.01292 -0.00230 3.13540 -3.13455 0.00315 0.00183 -3.13524 3.13551 -0.00156 -3.13139 0.00182 0.00491 3.13811 -0.01049 3.13964 3.12495 -0.00811 3.13829 0.00137 0.00057 -3.13635 -3.13805 -0.00114 -0.00096 3.13596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.007132 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087569e-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 R41 R42 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 22 23 23 24 17 12 6 8 12 11 18 7 25 26 10 27 28 9 13 11 14 15 16 17 19 18 29 20 30 22 31 23 32 21 33 34 35 36 21 37 38 24 39 24 40 1.8264 1.3966 1.2685 1.4882 1.4392 1.4066 1.3854 1.3461 1.5557 1.1041 1.1039 1.5198 1.1062 1.1049 1.4443 1.3985 1.4524 1.4312 1.4198 1.4179 1.4348 1.5239 1.4306 1.0942 1.3971 1.0942 1.4123 1.0967 1.4138 1.0967 1.3908 1.0961 1.1052 1.103 1.1004 1.4282 1.0945 1.0938 1.4085 1.0938 1.4074 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 6 8 11 4 4 4 7 7 25 6 6 6 10 10 27 4 4 9 8 8 11 7 7 15 5 5 9 3 3 4 8 8 18 9 9 20 10 10 22 10 10 23 2 2 11 5 5 13 12 12 12 34 34 35 14 14 21 17 17 20 15 15 24 16 16 24 1 1 22 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 12 18 7 25 26 25 26 26 10 27 28 27 28 28 9 13 13 11 14 14 15 16 16 9 17 17 4 19 19 18 29 29 20 30 30 22 31 31 23 32 32 11 21 21 13 33 33 34 35 36 35 36 36 21 37 37 20 38 38 24 39 39 24 40 40 22 23 23 118.2569 117.7807 123.6561 117.056 112.2835 108.7218 107.7164 110.1274 108.9592 108.9535 110.9769 109.1469 107.5471 110.6091 110.2735 108.1921 120.0518 121.0036 118.9329 116.776 123.1743 120.0445 120.1427 121.3825 118.4436 123.6778 119.3117 117.0074 120.2537 122.2479 117.487 119.5593 120.351 120.0828 120.2097 119.1785 120.6041 121.215 119.5185 119.2644 121.258 119.7152 119.0252 118.4518 118.7653 122.7822 123.9796 116.1167 119.8983 110.7732 112.7384 107.787 107.717 107.9404 109.7869 120.8763 120.1365 118.9863 119.0657 119.5922 121.3403 118.6571 120.9085 120.434 118.6115 120.9396 120.4484 119.0915 119.0934 121.8145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 12 12 12 6 6 12 12 6 6 8 8 18 18 11 11 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 4 4 13 13 4 4 9 9 8 8 14 14 8 8 11 11 7 7 16 16 7 7 15 15 5 5 9 9 3 3 3 4 4 4 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 2 2 11 11 14 14 37 37 15 15 39 39 16 16 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 6 6 6 6 6 6 8 8 8 8 12 12 12 12 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 7 25 26 7 25 26 9 13 9 13 3 19 3 19 9 17 13 33 10 27 28 10 27 28 10 27 28 15 16 15 16 15 16 11 14 11 14 18 29 18 29 5 17 5 17 20 30 20 30 22 31 22 31 23 32 23 32 2 21 2 21 34 35 36 34 35 36 5 33 5 33 21 37 21 37 24 39 24 39 24 40 24 40 20 38 20 38 17 38 17 38 1 23 1 23 1 22 1 91.0558 -31.0536 -148.9767 -82.8238 155.0668 37.1437 75.144 -103.6002 -111.3629 69.8928 0.1247 -178.6709 -173.3971 7.8072 0.1157 179.4499 0.9875 -179.8645 176.3574 -61.4907 55.6643 -62.3355 59.8164 176.9713 57.1149 179.2668 -63.5782 -79.987 97.9499 158.7163 -23.3469 39.0804 -142.9828 -177.5308 3.2945 1.2394 -177.9353 178.486 -0.5567 -0.272 -179.3148 -1.2156 179.4361 177.9864 -1.3619 -179.7621 1.2329 1.0891 -177.9158 178.1664 -2.3692 0.1696 179.634 -178.1263 2.3335 -0.1554 -179.6956 1.0065 -178.6887 -179.6155 0.6893 97.3294 -141.8816 -20.5541 -83.9007 36.8883 158.2158 -0.9255 179.957 178.1198 -0.9976 -0.0853 -179.7254 178.9053 -0.7348 -0.1322 179.648 -179.5979 0.1823 0.1044 -179.6398 179.6477 -0.0965 -179.4137 0.1063 0.2806 179.8005 -0.6025 179.8863 179.0417 -0.4696 179.8105 0.0791 0.0292 -179.7021 -179.7967 -0.0654 -0.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.66750319999977 AuxInfo=1/0/N:19,20,14,21,15,16,22,23,13,7,18,6,12,10,24,9,17,8,11,1,2,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:40ClFO1NN2CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s5s9;s3s4;s8;s9;s10;s10;s2s11;s5s13;s12;s14;s17s20;s15;s16;s1s22s23;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.437447 0.000000 8.598592 8.029517 0.000000 8.205148 6.049230 2.359462 0.000000 10.892923 2.730932 6.316953 4.181732 0.000000 6.749076 6.808536 2.855237 1.493688 5.065177 0.000000 6.002202 7.772669 3.500082 2.489820 5.681353 1.528074 0.000000 8.982192 4.774925 3.628250 1.399744 2.782542 2.484136 3.334086 0.000000 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11.112617 2.778539 6.458965 4.313308 0.000000 6.853143 6.840364 2.748226 1.488178 5.167466 0.000000 6.169352 7.756949 3.296710 2.527940 5.768687 1.555663 0.000000 9.142860 4.899315 3.650735 1.439152 2.874601 2.512711 3.370548 0.000000 9.603343 3.738406 4.662732 2.497778 2.502021 3.265012 4.392961 1.444280 0.000000 4.650007 8.704420 4.352193 3.861051 6.962845 2.534329 1.519835 4.708681 5.508865 0.000000 10.586494 2.432778 5.987147 3.795885 1.385378 4.559129 5.476923 2.466836 1.452364 6.578541 0.000000 8.981172 7.185541 1.268522 1.406592 5.240745 2.478802 3.262846 2.508669 3.557409 4.576024 4.809946 0.000000 9.748276 5.043376 4.371036 2.469896 2.451702 3.478069 3.809461 1.398505 2.448692 5.223275 2.776236 3.237405 0.000000 9.403978 4.217420 4.771307 2.949335 3.787552 3.395615 4.808060 2.529103 1.431188 5.690263 2.497812 3.879601 3.781096 0.000000 4.108748 9.854939 4.417401 4.599561 8.175919 3.283256 2.548121 5.696907 6.491527 1.419806 7.692584 4.998737 6.331430 6.467380 0.000000 4.109158 8.677540 5.669819 4.783916 7.127829 3.462123 2.562151 5.322563 5.926986 1.417871 6.790907 5.727090 5.736391 6.138014 2.438004 0.000000 11.249261 1.396581 7.090912 4.958374 2.433961 5.578152 6.623298 3.765744 2.461828 7.573823 1.434801 5.960254 4.210804 2.820907 8.647363 7.667965 0.000000 10.717107 4.124125 5.759771 3.773072 1.346058 4.705465 5.045677 2.444643 2.803033 6.356251 2.329720 4.576757 1.430566 4.231703 7.563416 6.642531 3.645820 0.000000 10.493509 7.031545 2.448318 2.505861 5.070844 3.870385 4.622915 2.916745 3.821259 6.023740 4.803695 1.523878 3.312002 4.306902 6.501186 7.114520 5.935008 4.412318 0.000000 10.167643 3.703103 6.106128 4.345404 4.246004 4.687806 6.079702 3.793457 2.451977 6.823301 2.861832 5.238407 4.899207 1.397059 7.593034 7.101801 2.429838 5.034972 5.531018 0.000000 11.075962 2.398793 7.165058 5.198758 3.723604 5.654302 6.896303 4.293321 2.850143 7.699031 2.480715 6.158610 5.085476 2.457531 8.625696 7.821726 1.390806 4.809814 6.259253 1.428207 0.000000 2.796607 10.849170 5.747060 5.929029 9.338072 4.537731 3.854359 6.973495 7.646190 2.467511 8.810695 6.371364 7.628774 7.507939 1.412250 2.827299 9.662179 8.796560 7.883783 8.511240 9.550595 0.000000 2.795782 9.782832 6.767252 6.075841 8.428180 4.671259 3.865184 6.669714 7.169839 2.467704 8.029207 6.964009 7.139489 7.224566 2.828014 1.413810 8.789201 8.012473 8.402717 8.072836 8.825254 2.460614 0.000000 1.826414 10.795074 6.775021 6.536876 9.426141 5.086410 4.342973 7.368519 7.920648 2.823602 8.936829 7.213653 7.953379 7.824565 2.426112 2.425990 9.704422 8.969200 8.714784 8.709624 9.621234 1.408460 1.407423 0.000000 6.739110 6.199997 3.770741 2.118625 4.853915 1.104126 2.195745 2.607548 2.910595 2.805593 4.104802 3.353082 3.655057 2.899309 3.711702 3.308627 4.950378 4.640966 4.595248 4.028801 4.943979 4.763844 4.455198 5.049111 0.000000 6.645280 7.594575 2.423448 2.105480 6.099926 1.103885 2.180485 3.357744 3.971566 2.745669 5.363782 2.591729 4.429391 3.758913 2.995714 3.846073 6.266551 5.689425 4.068051 4.988037 6.138681 4.192080 4.843126 4.960139 1.797056 0.000000 6.654565 7.270433 4.023458 2.789049 5.135090 2.184627 1.106189 3.162952 4.216482 2.171889 5.059908 3.703263 3.255950 4.909676 3.438673 2.691736 6.268464 4.340398 4.845530 6.134659 6.739366 4.622492 4.093734 4.856784 2.521934 3.090152 0.000000 6.639555 8.439854 2.749789 2.717923 6.268541 2.162688 1.104867 3.743007 4.953264 2.166641 6.070601 2.962004 4.042042 5.415053 2.729032 3.393784 7.301465 5.386915 4.271859 6.760163 7.612835 4.110836 4.584723 4.843626 3.084271 2.504358 1.790957 0.000000 9.639999 6.100402 4.150767 2.708232 3.422777 3.634195 3.586431 2.167879 3.449583 5.046779 3.869302 3.178667 1.094244 4.688215 6.099523 5.664076 5.304060 2.193899 3.283842 5.893476 6.163279 7.431063 7.076215 7.828047 4.058558 4.547347 3.001858 3.570982 0.000000 8.847139 5.311430 4.041290 2.611041 4.678288 2.876713 4.409770 2.766689 2.184638 5.208257 3.484236 3.367739 4.151768 1.094231 5.786545 5.828925 3.914964 4.895728 4.031191 2.169252 3.452312 6.820172 6.857513 7.279454 2.555498 2.951646 4.753891 4.936131 4.884996 0.000000 4.967116 10.105911 3.697195 4.406107 8.344954 3.294525 2.747411 5.672305 6.553985 2.180099 7.845175 4.498259 6.343908 6.497941 1.096659 3.433671 8.846672 7.673885 5.971075 7.692734 8.803739 2.170553 3.924646 3.419333 3.973493 2.776911 3.774232 2.550594 6.047808 5.712996 0.000000 4.965142 7.955503 6.018409 4.746941 6.411351 3.609578 2.774857 4.986544 5.522687 2.180536 6.190139 5.848004 5.243801 5.903934 3.435358 1.096715 7.058942 5.968993 7.112719 6.807623 7.346785 3.923972 2.169396 3.417573 3.281224 4.254498 2.472236 3.713168 5.243912 5.791730 4.345018 0.000000 11.321883 4.729158 6.483966 4.659110 2.076574 5.567269 5.679976 3.436056 3.899033 6.982042 3.311254 5.343414 2.193413 5.327153 8.218419 7.214195 4.508148 1.096069 5.070904 6.094861 5.762361 9.446770 8.580544 9.582561 5.566827 6.575517 4.861407 5.931872 2.525462 5.980771 8.341120 6.481921 0.000000 10.836075 7.238606 3.037113 2.988404 4.987071 4.342650 4.782564 3.164131 4.255275 6.256981 5.025443 2.176803 3.070545 5.020055 6.832011 7.302800 6.275536 4.106423 1.105242 6.249223 6.811303 8.241544 8.640864 9.028696 5.094299 4.712067 4.817877 4.332775 2.771367 4.885164 6.339838 7.218929 4.552349 0.000000 10.961987 6.134750 3.287033 2.705248 4.421143 4.151815 5.118274 2.668075 3.206729 6.514208 4.055432 2.199579 3.164611 3.679970 7.103657 7.478762 5.068084 4.008047 1.102990 4.764690 5.383750 8.458552 8.780192 9.190159 4.645012 4.431792 5.241098 4.975958 3.468713 3.604538 6.673270 7.371336 4.757734 1.783286 0.000000 10.977115 7.925409 2.565065 3.373332 6.105190 4.590381 5.348436 3.964398 4.763564 6.658074 5.778545 2.134852 4.410108 5.039918 6.934096 7.849505 6.814919 5.485500 1.100403 6.197205 7.015104 8.285980 9.074134 9.241818 5.380931 4.554140 5.712864 4.869433 4.318784 4.623038 6.258908 7.959158 6.110544 1.783731 1.802560 0.000000 10.238859 4.575722 6.507528 5.005716 5.339932 5.190866 6.647804 4.688625 3.446512 7.240927 3.956183 5.792649 5.886128 2.164519 7.856943 7.530983 3.414867 6.110363 6.154787 1.094515 2.180089 8.669781 8.373514 8.890420 4.526914 5.284320 6.839987 7.325512 6.836341 2.503684 7.932554 7.349223 7.177972 6.981937 5.428265 6.688711 0.000000 11.779656 2.617290 8.190334 6.272713 4.586053 6.671066 7.920929 5.386733 3.943845 8.644488 3.462146 7.210240 6.145260 3.452062 9.548218 8.689532 2.152457 5.765842 7.277250 2.204781 1.093760 10.400998 9.612063 10.411298 5.909205 7.104551 7.767477 8.667412 7.230003 4.362460 9.755262 8.203010 6.658489 7.846945 6.364213 7.984990 2.527614 0.000000 2.924351 11.769141 6.145498 6.654585 10.279606 5.317796 4.732855 7.801932 8.478540 3.460896 9.706421 6.929087 8.506813 8.246241 2.185812 3.921059 10.541803 9.727830 8.428880 9.239049 10.355672 1.093795 3.448142 2.177356 5.620567 4.797288 5.582228 4.829628 8.279499 7.467543 2.510257 5.017704 10.392977 8.831364 9.056764 8.707786 9.311947 11.190728 0.000000 2.923659 9.982372 7.766123 6.884181 8.781262 5.517975 4.748076 7.317395 7.708130 3.460923 8.424044 7.871854 7.719835 7.786120 3.921816 2.187587 9.092538 8.446517 9.271831 8.515633 9.148472 3.448443 1.093838 2.176611 5.153921 5.779435 4.797574 5.531682 7.710367 7.527550 5.018427 2.508397 8.967889 9.481137 9.581825 9.999269 8.820022 9.866208 4.346187 0.000000 0.3482953 0.0934519 0.0835019 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13491 LenP2D= 42336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1476.43491215580 -1476.06878242537 0.366129730425 -1476.49630501013 -0.427522584756 -1476.64223245163 -0.145927441505 -1476.81315344260 -0.170920990963 -1476.83667473342 -0.023521290824 -1476.84657709959 -0.009902366169 -1476.84907589895 -0.002498799366 -1476.84919535439 -0.000119455433 -1476.84920816933 -0.000012814945 -1476.84934518278 -0.000137013448 -1476.84934493903 0.000000243751 -1476.84934555837 -0.000000619338 -1476.84934563547 -0.000000077105 -1476.84934569434 -0.000000058867 -1476.84934570029 -0.000000005949 -1476.84934570063 -0.000000000347 -1476.84934570063 0.000000000000 -1476.84934570064 -0.000000000008 -1476.84934570 19 1.472216902490e+03 -7.498187359575e+03 2.532139496961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190220. IVT= 258870 IEndB= 258870 NGot= 2818572288 MDV= 2044475949 LenX= 2044475949 LenY= 2044397108 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20291850e-01 1.40616955e-01 1.04410558e-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 40 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040732328 -0.019980122 0.010622746 -0.029271152 -0.021600846 -0.018280978 0.043159385 0.008982083 0.021543058 0.021045543 0.029901280 0.027856876 -0.004134883 -0.003164877 -0.036757820 -0.008539378 0.006950634 0.000765281 0.005130971 0.002614468 -0.010134417 0.010084842 0.010956997 -0.023007260 0.007990154 0.004921792 0.020644806 -0.031746021 0.015302372 -0.008852595 0.004929282 0.002996331 -0.008582408 -0.024613705 -0.019957979 -0.018648391 0.013427246 0.009654968 0.005321078 0.002415710 0.001996960 0.023464399 0.011198693 0.005263740 0.006905059 0.004602548 -0.012854826 -0.000302784 0.002926548 0.002525180 0.040921786 -0.031900595 -0.023559675 -0.013500851 -0.005762926 -0.006282929 -0.002574596 0.016727401 0.012272658 0.005849265 -0.020372809 -0.015031742 -0.011791551 0.009751361 0.010362869 0.007049308 -0.000079115 -0.016008186 -0.003707259 -0.026471121 0.012873364 -0.006900892 -0.002084737 -0.005513102 -0.000174675 0.002261868 0.004730068 0.003635797 -0.005285870 -0.004815275 -0.003286701 -0.001387283 0.006347231 0.003290485 0.004689033 0.003747110 -0.000996815 0.005458908 0.004322611 -0.002234819 -0.001887790 0.005727978 0.000372353 -0.004754657 -0.002473963 -0.003202477 -0.000862654 -0.000718146 -0.007703395 -0.005494187 -0.001233255 -0.007024060 -0.009153482 -0.003320321 -0.000960468 0.003534219 0.002173209 0.002140906 0.000035062 0.000064996 0.005615089 -0.005337607 -0.003908750 0.000576641 0.005650968 0.001014909 0.002331906 0.003387900 -0.005279818 -0.000281629 0.043159385 0.013617751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1476.87859836517 -1476.87862733838 -0.000028973215 -1476.87862716715 0.000000171231 -1476.87862744474 -0.000000277587 -1476.87862747551 -0.000000030767 -1476.87862748838 -0.000000012878 -1476.87862748869 -0.000000000304 -1476.87862748870 -0.000000000007 -1476.87862748875 -0.000000000055 -1476.87862749 9 1.470603632242e+03 -7.443872602136e+03 2.505965296176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785190220. IVT= 258870 IEndB= 258870 NGot= 2818572288 MDV= 2044475949 LenX= 2044475949 LenY= 2044397108 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V -100.703151 -24.285669 -18.747312 -14.054550 -14.023177 -10.016438 -10.009699 -9.987832 -9.973861 -9.970345 -9.962656 -9.955643 -9.950235 -9.942418 -9.941292 -9.938695 -9.935092 -9.929603 -9.925180 -9.924450 -9.922375 -9.919987 -9.914796 -9.911520 -9.182174 -7.007894 -6.994231 -6.993899 -1.117367 -0.962845 -0.897620 -0.877400 -0.812737 -0.803292 -0.770946 -0.754456 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.005226 -0.145912 -0.229225 -0.247803 0.027501 -0.436874 -0.556346 0.381817 0.307607 0.537720 -0.223835 0.152902 -0.301789 -0.387541 -0.413213 -0.415246 0.277784 -0.391786 -0.782731 -0.227307 -0.386602 -0.201261 -0.203574 -0.177418 0.244695 0.270221 0.213497 0.244998 0.266219 0.263866 0.262741 0.248792 0.256836 0.245113 0.247578 0.267244 0.245270 0.264405 0.254130 0.252755 0.00000 -10.01644 -10.00970 -9.98783 -9.97386 -9.97034 -9.96266 -9.95564 -9.95024 -9.94242 -9.94129 -9.93870 -9.93509 -9.92960 -9.92518 -9.92445 -9.92237 -9.91999 -9.91480 -9.91152 -9.18217 -7.00789 -6.99423 -6.99390 -1.11737 -0.96284 -0.89762 -0.87740 -0.81274 -0.80329 -0.77095 -0.75446 -0.72109 -0.71551 -0.69872 -0.69364 -0.68829 -0.65222 -0.61835 -0.60775 -0.59081 -0.57911 -0.56816 -0.53493 -0.53200 -0.50613 -0.49432 -0.48062 -0.46370 -0.45409 -0.45294 -0.44096 -0.43596 -0.43267 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97454 1.01048 1.08720 0.92829 1.78777 1.79919 1.80061 0.22859 0.22763 0.22792 0.73141 0.87756 0.89128 0.68369 0.89567 0.94114 1.13099 0.86130 1.02853 0.91456 1.23324 1.30233 1.37917 0.40979 0.44595 0.46502 1.13252 0.85919 0.97186 0.86586 1.10835 1.24098 1.02717 0.29079 0.39315 0.37615 1.15917 0.83102 0.81149 0.76223 0.97186 0.95628 1.15799 0.12293 0.06742 0.39711 1.15980 0.83023 0.89319 0.75901 1.01854 0.94544 0.94684 0.24380 0.21270 -0.03693 1.17436 0.81411 0.73518 0.66179 0.79210 0.91800 0.91117 0.06029 0.20985 0.15555 1.17425 0.81410 0.72124 0.70724 0.86191 0.93892 0.88080 0.08012 0.23461 0.14899 1.17439 0.81391 0.76219 0.33945 0.81508 0.81844 0.93171 -0.04424 0.06845 -0.05665 1.17434 0.81373 0.75217 0.47104 0.85021 0.83778 0.92367 -0.03417 0.03597 -0.13539 1.17441 0.81398 0.75507 0.39896 0.87607 0.90063 0.80162 -0.10469 -0.22363 0.08669 1.17432 0.81383 0.75823 0.42270 0.87175 0.85558 0.87174 0.19359 0.17200 0.09697 1.17460 0.81415 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0.84219 0.01551 -0.00290 0.17822 0.51462 0.23795 0.50960 0.21994 0.51360 0.27467 0.50997 0.23904 0.51143 0.23454 0.51320 0.22372 0.51333 0.22890 0.51514 0.24538 0.51509 0.23509 0.50491 0.25160 0.50703 0.24511 0.50507 0.23136 0.51417 0.24604 0.50848 0.22783 0.51152 0.23320 0.51164 0.23412 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 40 Cl F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060839 -0.170885 -0.266030 -0.237503 0.027368 -0.432414 -0.562185 0.377285 0.310653 0.520910 -0.230718 0.179390 -0.303472 -0.384083 -0.386470 -0.412154 0.283875 -0.364917 -0.771140 -0.218368 -0.378499 -0.215788 -0.209600 -0.107136 0.247428 0.270452 0.211732 0.250996 0.254026 0.263077 0.257775 0.239479 0.249820 0.243490 0.247863 0.263572 0.239790 0.263696 0.255282 0.254243 0.00000 -6.08777323e-01 3.10300527e-01 1.06366923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5474 0.7887 0.2704 1.7577 -178.0027 -154.1714 -135.0234 -7.3048 -11.3304 -7.2657 -22.2702 1.5611 20.7091 -7.3048 -11.3304 -7.2657 -202.7924 -4.5105 -24.9647 -64.0075 100.7079 36.2922 -88.5007 11.9983 -18.5174 47.7291 -13763.6214 -2779.4083 -1189.9605 517.4263 -541.1005 141.2159 137.7743 -319.7271 127.1070 -2548.6953 -2243.7879 -655.7887 24.7102 -182.9253 148.5459 0 -1476.8786275 4.591E-9 1.78E-5 -16.557351,1.1606302,15.3967208,-5.4309583,-8.423846,-5.401843 C01 [X(C19H16Cl1F1N2O1)] -0.6087773 0.3103005 0.1063669 @ 0.000017602 -0.000014767 0.000010424 0.000031562 0.000028044 0.000022680 -0.000017264 -0.000020384 -0.000007681 0.000034848 -0.000037878 0.000045437 0.000005330 0.000003868 0.000001261 0.000013230 0.000033386 -0.000048291 -0.000052026 0.000004146 0.000048583 -0.000032105 -0.000005202 -0.000004035 0.000023909 0.000025509 0.000008254 0.000021409 -0.000015551 0.000011264 -0.000028911 -0.000012086 0.000003164 0.000035710 0.000018587 -0.000009792 0.000011629 -0.000008189 -0.000011562 0.000017332 0.000010887 -0.000022324 -0.000010678 0.000005082 0.000001850 -0.000008154 0.000006710 -0.000013969 -0.000044173 -0.000025137 -0.000057209 0.000006206 -0.000004128 -0.000003153 -0.000032424 -0.000004240 -0.000001382 -0.000033992 -0.000019513 0.000003669 0.000031060 0.000022472 0.000023779 0.000001529 -0.000004400 0.000002652 0.000010917 -0.000004736 0.000009079 -0.000023129 0.000006986 -0.000007268 -0.000002384 -0.000003153 0.000002852 -0.000006459 -0.000005630 0.000009245 0.000009329 -0.000005429 -0.000010218 0.000012712 -0.000001067 -0.000020363 -0.000002242 0.000002349 -0.000001999 -0.000002847 0.000001637 0.000002526 0.000005304 -0.000002196 0.000003549 -0.000001820 -0.000003891 0.000006907 0.000000192 -0.000001709 -0.000002187 0.000010379 0.000011517 0.000004222 0.000003385 0.000009896 -0.000001278 0.000001161 0.000009634 0.000004727 0.000003317 0.000003547 -0.000000558 -0.000008738 -0.000000674 -0.000004549 0.000000663 -0.000000179 0.000002573 -0.000001369 -0.000004115 -0.000000880 326.66750319999977 AuxInfo=1/0/N:19,20,14,21,15,16,22,23,13,7,18,6,12,10,24,9,17,8,11,1,2,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:40ClFO1NN2CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s5s9;s3s4;s8;s9;s10;s10;s2s11;s5s13;s12;s14;s17s20;s15;s16;s1s22s23;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000164179 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16ClFN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.66750319999977 0 1 AuxInfo=1/0/N:19,20,14,21,15,16,22,23,13,7,18,6,12,10,24,9,17,8,11,1,2,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:40ClFO1NN2CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s5s9;s3s4;s8;s9;s10;s10;s2s11;s5s13;s12;s14;s17s20;s15;s16;s1s22s23;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1249.inp" -scrdir="/scratch/" chk=000164179-Freq.chk nprocshared=8 mem=21GB #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 000164179 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 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000183 0.000056 0.089043 0.027219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.554436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.4250622020 280 652 280 89 89 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 40 40 40 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 0 326.66750319999977 AuxInfo=1/0/N:19,20,14,21,15,16,22,23,13,7,18,6,12,10,24,9,17,8,11,1,2,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:40ClFO1NN2CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s5s9;s3s4;s8;s9;s10;s10;s2s11;s5s13;s12;s14;s17s20;s15;s16;s1s22s23;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.307060 0.000000 8.476120 8.359510 0.000000 8.321201 6.198533 2.320691 0.000000 11.112617 2.778539 6.458965 4.313308 0.000000 6.853143 6.840364 2.748226 1.488178 5.167466 0.000000 6.169352 7.756950 3.296710 2.527941 5.768687 1.555663 0.000000 9.142860 4.899315 3.650736 1.439152 2.874601 2.512711 3.370549 0.000000 9.603342 3.738406 4.662732 2.497778 2.502021 3.265011 4.392961 1.444279 0.000000 4.650007 8.704420 4.352193 3.861051 6.962844 2.534328 1.519835 4.708681 5.508864 0.000000 10.586494 2.432779 5.987147 3.795884 1.385378 4.559129 5.476922 2.466835 1.452364 6.578540 0.000000 8.981171 7.185541 1.268522 1.406592 5.240745 2.478803 3.262847 2.508670 3.557409 4.576024 4.809946 0.000000 9.748275 5.043377 4.371036 2.469896 2.451703 3.478069 3.809460 1.398506 2.448692 5.223275 2.776237 3.237405 0.000000 9.403978 4.217421 4.771307 2.949335 3.787552 3.395614 4.808059 2.529102 1.431187 5.690263 2.497811 3.879601 3.781096 0.000000 4.108747 9.854940 4.417402 4.599562 8.175920 3.283256 2.548121 5.696908 6.491526 1.419806 7.692584 4.998738 6.331430 6.467380 0.000000 4.109158 8.677540 5.669820 4.783916 7.127829 3.462123 2.562151 5.322563 5.926986 1.417872 6.790906 5.727090 5.736391 6.138014 2.438004 0.000000 11.249261 1.396582 7.090911 4.958373 2.433961 5.578152 6.623297 3.765743 2.461828 7.573823 1.434801 5.960254 4.210804 2.820906 8.647362 7.667965 0.000000 10.717106 4.124126 5.759770 3.773071 1.346058 4.705465 5.045676 2.444642 2.803033 6.356250 2.329719 4.576756 1.430566 4.231702 7.563416 6.642530 3.645820 0.000000 10.493508 7.031545 2.448318 2.505861 5.070844 3.870386 4.622915 2.916746 3.821259 6.023739 4.803695 1.523878 3.312002 4.306901 6.501186 7.114520 5.935008 4.412318 0.000000 10.167643 3.703104 6.106128 4.345404 4.246004 4.687807 6.079703 3.793456 2.451977 6.823301 2.861831 5.238407 4.899208 1.397060 7.593034 7.101801 2.429838 5.034972 5.531018 0.000000 11.075961 2.398793 7.165058 5.198757 3.723605 5.654301 6.896302 4.293320 2.850143 7.699030 2.480715 6.158610 5.085477 2.457531 8.625696 7.821726 1.390806 4.809813 6.259253 1.428207 0.000000 2.796606 10.849170 5.747060 5.929029 9.338072 4.537730 3.854358 6.973495 7.646189 2.467511 8.810694 6.371364 7.628773 7.507938 1.412249 2.827299 9.662179 8.796559 7.883783 8.511240 9.550595 0.000000 2.795782 9.782832 6.767252 6.075841 8.428180 4.671258 3.865184 6.669714 7.169838 2.467704 8.029206 6.964010 7.139489 7.224565 2.828013 1.413810 8.789200 8.012473 8.402716 8.072836 8.825254 2.460614 0.000000 1.826414 10.795074 6.775021 6.536876 9.426141 5.086409 4.342973 7.368518 7.920647 2.823602 8.936828 7.213653 7.953379 7.824565 2.426112 2.425991 9.704421 8.969199 8.714783 8.709624 9.621234 1.408460 1.407423 0.000000 6.739110 6.199997 3.770741 2.118625 4.853915 1.104126 2.195745 2.607547 2.910594 2.805593 4.104801 3.353082 3.655056 2.899308 3.711702 3.308627 4.950377 4.640965 4.595248 4.028801 4.943978 4.763844 4.455198 5.049111 0.000000 6.645279 7.594575 2.423448 2.105480 6.099927 1.103885 2.180485 3.357744 3.971566 2.745668 5.363782 2.591730 4.429392 3.758913 2.995714 3.846074 6.266551 5.689424 4.068052 4.988038 6.138681 4.192080 4.843125 4.960138 1.797056 0.000000 6.654565 7.270434 4.023458 2.789050 5.135091 2.184626 1.106189 3.162953 4.216482 2.171888 5.059908 3.703264 3.255950 4.909676 3.438673 2.691736 6.268464 4.340398 4.845530 6.134660 6.739367 4.622492 4.093734 4.856784 2.521934 3.090152 0.000000 6.639555 8.439854 2.749789 2.717923 6.268541 2.162688 1.104867 3.743008 4.953263 2.166641 6.070601 2.962004 4.042041 5.415053 2.729032 3.393784 7.301464 5.386914 4.271859 6.760163 7.612835 4.110836 4.584723 4.843626 3.084271 2.504358 1.790957 0.000000 9.639999 6.100402 4.150767 2.708232 3.422777 3.634194 3.586431 2.167879 3.449583 5.046778 3.869301 3.178668 1.094243 4.688215 6.099523 5.664076 5.304060 2.193899 3.283843 5.893476 6.163279 7.431063 7.076214 7.828046 4.058557 4.547347 3.001858 3.570982 0.000000 8.847138 5.311431 4.041289 2.611041 4.678289 2.876713 4.409770 2.766689 2.184638 5.208256 3.484235 3.367739 4.151768 1.094231 5.786545 5.828925 3.914964 4.895728 4.031190 2.169253 3.452312 6.820172 6.857513 7.279453 2.555498 2.951647 4.753891 4.936130 4.884995 0.000000 4.967116 10.105911 3.697195 4.406107 8.344954 3.294524 2.747410 5.672305 6.553984 2.180099 7.845174 4.498259 6.343907 6.497941 1.096659 3.433670 8.846671 7.673884 5.971075 7.692734 8.803739 2.170553 3.924646 3.419333 3.973493 2.776910 3.774231 2.550594 6.047807 5.712996 0.000000 4.965141 7.955503 6.018410 4.746941 6.411352 3.609578 2.774857 4.986544 5.522687 2.180536 6.190139 5.848004 5.243800 5.903933 3.435358 1.096715 7.058942 5.968992 7.112719 6.807623 7.346784 3.923972 2.169395 3.417573 3.281224 4.254498 2.472236 3.713169 5.243912 5.791730 4.345018 0.000000 11.321883 4.729158 6.483966 4.659110 2.076574 5.567269 5.679975 3.436056 3.899033 6.982041 3.311254 5.343414 2.193413 5.327153 8.218419 7.214195 4.508148 1.096069 5.070904 6.094861 5.762360 9.446769 8.580543 9.582561 5.566826 6.575517 4.861408 5.931872 2.525461 5.980771 8.341119 6.481920 0.000000 10.836074 7.238607 3.037113 2.988404 4.987071 4.342650 4.782564 3.164132 4.255275 6.256980 5.025443 2.176803 3.070545 5.020055 6.832011 7.302800 6.275536 4.106423 1.105241 6.249223 6.811304 8.241543 8.640863 9.028695 5.094299 4.712067 4.817877 4.332774 2.771368 4.885164 6.339837 7.218929 4.552349 0.000000 10.961987 6.134751 3.287033 2.705248 4.421143 4.151816 5.118274 2.668075 3.206729 6.514208 4.055433 2.199579 3.164612 3.679970 7.103657 7.478763 5.068084 4.008046 1.102990 4.764690 5.383750 8.458552 8.780192 9.190159 4.645012 4.431792 5.241098 4.975958 3.468714 3.604538 6.673269 7.371336 4.757735 1.783287 0.000000 10.977114 7.925410 2.565065 3.373332 6.105191 4.590382 5.348436 3.964399 4.763565 6.658074 5.778546 2.134852 4.410109 5.039919 6.934096 7.849505 6.814919 5.485500 1.100403 6.197206 7.015105 8.285980 9.074134 9.241818 5.380931 4.554140 5.712864 4.869433 4.318785 4.623038 6.258908 7.959158 6.110544 1.783731 1.802561 0.000000 10.238859 4.575722 6.507528 5.005716 5.339932 5.190866 6.647804 4.688624 3.446512 7.240927 3.956183 5.792649 5.886128 2.164520 7.856942 7.530984 3.414866 6.110362 6.154787 1.094515 2.180089 8.669780 8.373513 8.890419 4.526914 5.284320 6.839987 7.325511 6.836341 2.503684 7.932553 7.349223 7.177972 6.981937 5.428265 6.688712 0.000000 11.779656 2.617290 8.190334 6.272713 4.586053 6.671066 7.920929 5.386732 3.943845 8.644488 3.462146 7.210241 6.145261 3.452063 9.548218 8.689532 2.152457 5.765842 7.277251 2.204781 1.093760 10.400998 9.612063 10.411297 5.909204 7.104551 7.767478 8.667412 7.230003 4.362461 9.755262 8.203011 6.658489 7.846945 6.364214 7.984991 2.527614 0.000000 2.924350 11.769142 6.145499 6.654585 10.279606 5.317796 4.732855 7.801933 8.478540 3.460897 9.706421 6.929087 8.506814 8.246241 2.185813 3.921060 10.541803 9.727830 8.428880 9.239049 10.355672 1.093796 3.448142 2.177357 5.620567 4.797288 5.582229 4.829628 8.279499 7.467544 2.510257 5.017704 10.392978 8.831364 9.056764 8.707786 9.311947 11.190728 0.000000 2.923659 9.982372 7.766123 6.884181 8.781262 5.517975 4.748077 7.317395 7.708130 3.460924 8.424044 7.871855 7.719835 7.786120 3.921816 2.187587 9.092538 8.446517 9.271831 8.515633 9.148472 3.448443 1.093838 2.176611 5.153921 5.779435 4.797575 5.531682 7.710367 7.527550 5.018427 2.508397 8.967889 9.481137 9.581826 9.999270 8.820022 9.866209 4.346187 0.000000 C19H16ClFN2O 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 0 326.66750319999977 AuxInfo=1/0/N:19,20,14,21,15,16,22,23,13,7,18,6,12,10,24,9,17,8,11,1,2,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:40ClFO1NN2CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s8;s7;s5s9;s3s4;s8;s9;s10;s10;s2s11;s5s13;s12;s14;s17s20;s15;s16;s1s22s23;s6;s6;s7;s7;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482953 0.0934519 0.0835019 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= 16290 NPrTT= 83172 LenC2= 13491 LenP2D= 42336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1476.49708593350 -1475.96196350190 0.535122431604 -1476.52945521400 -0.567491712102 -1476.78960693606 -0.260151722062 -1476.83725350997 -0.047646573902 -1476.87317661132 -0.035923101358 -1476.87753814433 -0.004361533007 -1476.87865235351 -0.001114209178 -1476.87873311177 -0.000080758265 -1476.87874544767 -0.000012335896 -1476.87868481133 0.000060636336 -1476.87868025462 0.000004556713 -1476.87868603906 -0.000005784440 -1476.87868598382 0.000000055241 -1476.87868614293 -0.000000159114 -1476.87868615986 -0.000000016922 -1476.87868616036 -0.000000000502 -1476.87868616058 -0.000000000226 -1476.87868616058 0.000000000005 -1476.87868616 19 1.470603368601e+03 -7.443872081199e+03 2.505964964236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189560. IVT= 258210 IEndB= 258210 NGot= 2818572288 MDV= 2044476609 LenX= 2044476609 LenY= 2044397768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943377. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.90D+02 1.12D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.55D+02 2.16D+00. 120 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 9.11D-01 1.22D-01. 120 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 9.78D-04 2.92D-03. 94 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.83D-07 3.11D-05. 17 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.61D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.35D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.059 -18.528 224.503 26.573 8.483 200.396 464.128 -76.719 445.988 93.572 13.303 441.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3511.400S Mon Sep 4 18:37:17 2017 -100.70316 -24.28567 -18.74731 -14.05455 -14.02318 -10.01644 -10.00971 -9.98784 -9.97387 -9.97034 -9.96266 -9.95567 -9.95024 -9.94242 -9.94130 -9.93870 -9.93511 -9.92959 -9.92517 -9.92444 -9.92236 -9.91998 -9.91479 -9.91152 -9.18218 -7.00790 -6.99424 -6.99390 -1.11737 -0.96285 -0.89763 -0.87740 -0.81274 -0.80331 -0.77095 -0.75446 -0.72109 -0.71551 -0.69872 -0.69364 -0.68828 -0.65222 -0.61835 -0.60776 -0.59081 -0.57912 -0.56815 -0.53493 -0.53200 -0.50614 -0.49433 -0.48063 -0.46370 -0.45409 -0.45294 -0.44096 -0.43596 -0.43267 -0.41972 -0.41583 -0.41396 -0.40993 -0.39816 -0.39536 -0.38826 -0.38338 -0.37746 -0.37293 -0.36293 -0.36146 -0.35718 -0.35148 -0.34831 -0.33425 -0.32693 -0.32595 -0.32157 -0.31830 -0.30882 -0.29590 -0.28746 -0.26929 -0.26038 -0.24285 -0.23686 -0.22868 -0.22599 -0.21650 -0.21538 -0.11301 -0.07887 -0.05466 -0.05159 -0.04472 -0.03445 -0.01598 0.00964 0.03505 0.06559 0.07112 0.07855 0.08067 0.08697 0.09509 0.10066 0.10868 0.11354 0.11468 0.12069 0.12359 0.13172 0.13482 0.14225 0.14560 0.14728 0.15048 0.15557 0.15960 0.16185 0.16889 0.18316 0.18372 0.18749 0.20227 0.20523 0.20713 0.21660 0.22247 0.22921 0.23470 0.23732 0.24510 0.25104 0.25975 0.26788 0.27261 0.28062 0.28445 0.28758 0.29279 0.29892 0.30167 0.30518 0.31380 0.31839 0.32643 0.33089 0.33168 0.33724 0.34138 0.34482 0.34962 0.35107 0.35768 0.35976 0.36552 0.36967 0.37701 0.38305 0.38484 0.39202 0.39383 0.39986 0.40353 0.41378 0.41536 0.42064 0.42774 0.43542 0.43878 0.44788 0.45387 0.45847 0.46356 0.47929 0.48950 0.49621 0.50692 0.51165 0.51915 0.52121 0.53224 0.54824 0.55637 0.57070 0.58581 0.59464 0.59528 0.60790 0.61572 0.62764 0.63148 0.64160 0.65582 0.65925 0.67108 0.68778 0.69359 0.70846 0.71571 0.73753 0.73850 0.74675 0.75707 0.76884 0.78515 0.80727 0.83309 0.84212 0.85707 0.86447 0.89024 0.90735 0.91093 0.91609 0.92286 0.92854 0.94889 0.95648 0.96359 0.96887 0.97870 0.99376 1.00156 1.00644 1.03274 1.03472 1.05412 1.08527 1.09385 1.10296 1.12047 1.12970 1.13899 1.14972 1.16023 1.16972 1.18942 1.20224 1.22983 1.25841 1.26879 1.30377 1.34367 1.37602 1.40496 1.43484 1.46994 1.49388 1.51309 1.67050 1.93670 5.87471 5.90529 5.90998 8.80107 22.24621 22.29983 22.41395 22.46208 22.49435 22.51154 22.52785 22.55860 22.57454 22.59254 22.60993 22.62789 22.64653 22.65261 22.67693 22.68325 22.71255 22.75212 22.76556 31.52309 31.53469 41.54311 52.98373 217.70182 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 40 Cl F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.060805 -0.170895 -0.266012 -0.237596 0.027344 -0.432566 -0.561928 0.377642 0.310333 0.521030 -0.230762 0.179284 -0.303554 -0.384033 -0.386629 -0.412103 0.284051 -0.364982 -0.770993 -0.218333 -0.378574 -0.215654 -0.209644 -0.107228 0.247467 0.270476 0.211675 0.250908 0.254068 0.263127 0.257798 0.239453 0.249809 0.243447 0.247835 0.263545 0.239782 0.263729 0.255229 0.254258 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 Cl F O N N C C C C C C C C C C C C C C C C C C C -0.060805 -0.170895 -0.266012 -0.237596 0.027344 0.085376 -0.099344 0.377642 0.310333 0.521030 -0.230762 0.179284 -0.049486 -0.120907 -0.128830 -0.172650 0.284051 -0.115173 -0.016166 0.021449 -0.114845 0.039575 0.044614 -0.107228 0.00000 6.18602947e-01 2.39115674e-01 -1.95802210e-01 2.78058925e+02 -1.85280792e+01 2.24502551e+02 2.65727186e+01 8.48312825e+00 2.00395936e+02 0.0005 0.0016 0.0016 0.8864 4.0496 9.4322 15.1509 20.4797 23.9391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7630 20.3563 23.7257 39.3110 52.8715 72.6937 75.7250 92.9587 108.9430 117.1936 163.0283 176.9218 187.0041 229.8860 238.6893 256.9795 271.9220 324.8884 326.9802 360.0633 373.5693 385.4727 401.3079 409.8233 461.3856 467.4989 472.3241 512.9714 519.8517 539.0928 543.5839 576.1284 596.8653 608.5208 626.3924 627.9421 660.0236 697.9718 721.9524 758.1525 767.9579 786.7902 798.7680 808.1000 827.1243 834.0882 842.9598 857.3569 867.1161 900.1447 943.4825 950.6714 961.3975 971.3062 975.6483 981.2439 1000.4558 1018.4983 1033.7326 1042.6500 1050.3499 1067.9405 1071.7777 1083.9893 1114.0489 1158.1428 1178.4304 1183.5193 1203.8557 1213.3817 1216.0635 1239.3253 1276.1911 1285.3277 1295.1982 1300.1421 1322.6899 1356.8969 1362.6158 1368.8306 1377.2538 1384.9098 1394.6762 1397.3355 1421.6309 1446.9919 1450.8814 1456.0364 1465.2227 1477.4270 1482.5714 1498.8421 1554.3013 1578.7027 1587.0149 1595.6389 1600.9773 1621.6575 2999.2373 3000.8777 3018.5405 3059.5432 3087.9215 3091.0895 3127.8612 3128.1436 3131.4481 3131.5751 3147.6258 3161.9040 3165.7203 3168.2472 3171.4042 3181.2076 8.9301 5.9054 4.0876 5.6531 5.8418 5.0658 7.0317 3.4131 1.2151 4.1533 6.1630 4.2863 5.7069 3.8496 4.6339 7.1356 4.6397 3.5949 6.0456 4.4420 3.3505 5.7792 5.8297 2.9135 3.9191 3.6080 8.3561 3.2242 6.4168 4.6612 4.8497 5.0531 4.3656 3.8830 6.3571 5.9177 4.9042 5.0602 4.1525 3.0744 1.7436 1.5778 4.4399 2.2853 2.5440 1.2962 1.9552 2.6303 2.0752 1.4092 3.1756 1.3843 1.4398 1.3758 1.8820 1.3193 4.3101 4.2760 1.7369 1.9844 2.3015 1.7387 2.7281 3.2679 1.3850 1.8883 1.3757 1.1218 1.7202 2.1123 2.5709 2.0921 2.2547 1.8304 1.4332 1.3093 4.3583 1.6716 2.6500 1.5193 6.6900 1.2364 2.3919 2.5782 4.0698 1.1436 1.0765 2.8726 1.0763 2.2468 1.1535 4.6464 7.2453 7.2438 7.3158 6.8334 6.2816 7.3425 1.0376 1.0594 1.0587 1.1021 1.0969 1.1070 1.1000 1.0901 1.0897 1.0903 1.0867 1.0961 1.0938 1.0950 1.0960 1.0979 0.0011 0.0014 0.0014 0.0051 0.0096 0.0158 0.0238 0.0174 0.0085 0.0336 0.0965 0.0790 0.1176 0.1199 0.1555 0.2776 0.2021 0.2236 0.3808 0.3393 0.2755 0.5059 0.5532 0.2883 0.4915 0.4646 1.0983 0.4999 1.0217 0.7981 0.8443 0.9882 0.9163 0.8472 1.4696 1.3748 1.2587 1.4524 1.2752 1.0412 0.6059 0.5754 1.6690 0.8793 1.0254 0.5313 0.8186 1.1391 0.9193 0.6727 1.6655 0.7371 0.7841 0.7648 1.0555 0.7484 2.5417 2.6134 1.0936 1.2710 1.4960 1.1683 1.8463 2.2624 1.0127 1.4923 1.1256 0.9258 1.4689 1.8324 2.2400 1.8933 2.1636 1.7817 1.4166 1.3040 4.4925 1.8133 2.8990 1.6772 7.4766 1.3972 2.7412 2.9660 4.8461 1.4108 1.3352 3.5881 1.3614 2.8895 1.4938 6.1500 10.3129 10.6370 10.8561 10.2508 9.4862 11.3766 5.4991 5.6208 5.6834 6.0784 6.1623 6.2318 6.3407 6.2847 6.2957 6.2998 6.3432 6.4565 6.4583 6.4756 6.4946 6.5465 0.1908 0.0105 0.1329 0.8907 0.4342 3.1926 1.7764 3.9850 0.7769 0.9396 1.0315 5.6525 0.7154 0.6977 0.1640 3.3217 2.1388 0.3510 2.9478 2.7025 3.3129 4.8656 15.9131 0.0367 1.8931 1.8008 1.3472 23.8638 3.4509 6.4689 4.1283 11.1528 15.1487 0.3263 3.7092 5.9707 10.1335 8.0500 18.1029 1.8296 35.9602 14.1286 1.8051 24.1220 60.1344 0.9874 26.8800 12.8029 24.8995 0.3693 19.0040 2.2315 0.7410 1.9118 47.2645 1.8071 42.2756 5.9974 12.5119 3.1020 3.5568 4.7265 42.2445 32.7345 6.6119 3.8593 3.7692 0.1983 55.7024 4.4258 11.1322 34.0426 50.4263 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