Gaussian 09 GINC-KIMIK2150 CBGUSER 000005028 EM64L-G09RevD.01 14-Apr-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 424.00209999999976 0 1 AuxInfo=1/0/N:21,23,22,19,20,17,16,11,12,18,10,14,15,8,9,7,13,1,2,6,5,4,3/E:(4,5)(12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39BrBrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s8;s11;s3s6s7;s1s9;s2s9;s10;s12s16;s4s10;s14;s15;s12;s19s20;s18;s7;s5;s11;s16;s17;s19;s20;s21;s21;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31762.inp" -scrdir="/scratch/" chk=000005028.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 000005028 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 15 16 16 17 18 19 19 20 20 21 21 21 22 23 23 23 14 15 13 18 7 8 25 13 35 36 9 13 24 10 11 14 15 16 18 12 26 17 21 19 20 17 27 28 23 22 29 22 30 31 32 33 34 37 38 39 1.8978 1.8978 1.229 1.2456 1.4582 1.4126 1.0136 1.3786 1.0149 1.0147 1.5125 1.5197 1.0863 1.3948 1.395 1.388 1.3879 1.3949 1.4574 1.3948 1.0844 1.3949 1.4915 1.395 1.3948 1.3949 1.0864 1.0868 1.5234 1.3949 1.0869 1.3949 1.087 1.0953 1.0947 1.0951 1.0861 1.0934 1.0926 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 13 13 35 5 5 5 9 9 13 5 5 10 7 7 14 8 8 16 8 8 12 11 11 17 3 3 6 1 1 9 2 2 9 10 10 17 12 12 16 4 4 10 14 14 22 15 15 22 12 12 12 31 31 32 19 19 20 18 18 18 37 37 38 5 5 5 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 8 25 25 35 36 36 9 13 24 13 24 24 10 11 11 14 15 15 16 18 18 12 26 26 17 21 21 6 7 7 9 19 19 9 20 20 17 27 27 16 28 28 10 23 23 22 29 29 22 30 30 31 32 33 32 33 33 20 34 34 37 38 39 38 39 39 123.8687 118.522 117.2734 122.6101 120.8155 116.5665 110.5696 108.9898 108.7291 111.6419 111.1855 105.5579 120.8829 119.1159 120.0012 119.4624 119.537 121.0007 120.0032 121.35 118.6468 119.9925 122.9954 117.0071 120.01 120.0194 119.9706 123.4022 123.5256 113.0701 122.3845 118.1189 119.4966 122.3002 118.1935 119.5063 119.9985 121.7888 118.2066 119.9946 120.7587 119.2467 121.3422 118.4884 120.1694 119.9975 121.0954 118.9071 119.9943 121.0874 118.9183 110.7513 110.0686 111.5722 108.922 107.074 108.3515 120.0047 120.0018 119.9935 110.8674 109.6469 108.9631 110.4807 107.3832 109.4502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 25 25 25 7 7 25 25 35 35 36 36 5 5 13 13 24 24 5 5 9 9 24 24 5 5 11 11 5 5 10 10 7 7 15 15 7 7 14 14 8 8 18 18 8 8 16 16 8 8 26 26 11 11 21 21 11 11 11 17 17 17 1 1 9 9 2 2 9 9 10 10 27 27 4 4 4 10 10 10 14 14 29 29 15 15 30 30 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 12 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 17 17 17 17 23 23 23 23 23 23 22 22 22 22 22 22 22 22 9 13 24 9 13 24 10 11 10 11 3 7 3 7 14 15 14 15 14 15 3 6 3 6 3 6 16 18 16 18 12 26 12 26 1 19 1 19 2 20 2 20 17 27 17 27 4 23 4 23 17 21 17 21 16 28 16 28 31 32 33 31 32 33 22 29 22 29 22 30 22 30 12 28 12 28 37 38 39 37 38 39 20 34 20 34 19 34 19 34 159.8098 -77.1156 37.4784 -27.036 96.0386 -149.3674 179.9952 0.0024 6.7622 -173.2307 179.0985 -1.4131 0.1537 179.642 -118.0643 61.9617 120.4146 -59.5595 2.8175 -177.1566 -3.7389 176.7735 118.6924 -60.7952 -120.3736 60.1388 179.9943 0.0187 -0.013 -179.9886 -179.9938 0.8465 0.0133 -179.1464 -0.0487 -179.98 179.925 -0.0063 -0.0164 179.987 -179.99 0.0134 -0.0009 -179.0905 179.9754 0.8857 29.9535 -150.0223 -150.0224 30.0018 0.0002 -179.9852 179.2092 -0.7762 -0.014 179.9002 179.9714 -0.1144 -41.8661 78.6388 -161.0376 138.1485 -101.3466 18.977 -179.9382 0.0477 -0.004 179.9819 179.9931 0.0014 -0.0101 179.9982 0.0144 -179.9011 179.1363 -0.7791 -146.5571 91.1874 -28.5834 33.4194 -88.836 151.3932 0.0071 179.9971 -179.979 0.011 0.0 -179.99 179.9919 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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= 14196 NPrTT= 71377 LenC2= 12686 LenP2D= 40181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 4.25D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00161 0.00375 0.00706 0.00944 0.01047 0.01207 0.01629 0.01673 0.01741 0.01890 0.01925 0.01994 0.02053 0.02118 0.02152 0.02156 0.02156 0.02157 0.02158 0.02160 0.02178 0.02200 0.02231 0.02278 0.02447 0.03199 0.03351 0.04121 0.05213 0.06265 0.06654 0.06850 0.07008 0.07035 0.07138 0.07396 0.14782 0.15069 0.15554 0.15780 0.15946 0.15986 0.16000 0.16001 0.16005 0.16009 0.16023 0.16032 0.16072 0.16117 0.16160 0.17727 0.18329 0.19877 0.21759 0.21875 0.22222 0.22247 0.23018 0.23354 0.23661 0.24171 0.24251 0.24712 0.24905 0.25087 0.25149 0.26370 0.26700 0.27403 0.29795 0.30224 0.31980 0.33190 0.33993 0.34207 0.34244 0.34321 0.34403 0.34424 0.35004 0.35091 0.35161 0.35195 0.35250 0.35270 0.35523 0.36599 0.37308 0.39200 0.40020 0.42593 0.42941 0.43475 0.44020 0.44177 0.44612 0.45173 0.45260 0.45775 0.46126 0.46455 0.46615 0.46893 0.48816 0.49720 0.57916 0.78208 0.85286 0.88960 RFO step: Lambda=-1.27969896D-08. 1 2 3 0.00244512 0.00001192 0.00000000 0.00001151 0.00000005 0.00000005 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 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.72868 3.70224 2.37847 2.43685 2.74923 2.61170 1.96999 2.61511 1.92611 1.92731 2.89384 2.97536 2.09334 2.74733 2.70468 2.69304 2.69806 2.69763 2.78117 2.65282 2.06730 2.69996 2.86750 2.66343 2.66408 2.64157 2.06858 2.07054 2.88508 2.66510 2.06514 2.66474 2.06555 2.08456 2.09135 2.09041 2.06811 2.08916 2.08902 2.07964 2.18026 2.11811 1.98474 2.13158 2.06496 2.08246 1.93433 1.97457 1.88832 1.98802 1.85985 1.80794 2.08071 2.13357 2.06886 2.12593 2.14522 2.01172 2.06104 2.11956 2.10258 2.12912 2.08830 2.06483 2.08156 2.10806 2.09334 2.14638 2.13516 1.99683 2.11064 2.02045 2.15207 2.10710 2.03290 2.14317 2.13448 2.07201 2.07669 2.09095 2.08942 2.10271 2.12796 2.05800 2.09722 2.07840 2.09895 2.10581 2.08580 2.09277 2.10461 1.95174 1.93455 1.93887 1.88087 1.88663 1.86795 2.09519 2.09341 2.09458 1.94362 1.94756 1.88911 1.87859 1.90140 1.90286 2.57155 -1.45410 0.53841 -0.58489 1.67264 -2.61804 -3.06756 0.06510 0.08789 -3.06264 -3.07757 0.16725 -0.03485 -3.07322 -1.90472 1.20890 2.12813 -1.04144 0.14592 -3.02365 0.33037 -2.91371 2.56017 -0.68391 -1.71006 1.32905 3.11254 -0.02957 -0.02045 3.12063 -3.10614 0.08258 0.02657 -3.06789 -0.02037 3.11310 -3.13600 -0.00253 0.02805 -3.10877 -3.13983 0.00653 -0.00073 -3.14055 3.14137 0.00156 -0.00613 3.13911 3.13494 -0.00302 -0.01080 -3.12988 3.08427 -0.03481 -0.01109 -3.13798 3.10818 -0.01871 -0.09981 1.99941 -2.20936 3.06445 -1.11952 0.95490 3.13159 -0.00305 -0.00227 -3.13691 3.14050 -0.00355 -0.00568 3.13346 0.01682 -3.13959 -3.12655 0.00022 -2.08186 2.10161 0.00778 1.05624 -1.04347 -3.13731 0.00335 -3.13529 3.13795 -0.00068 0.00047 3.13910 -3.13865 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00003 0.00005 -0.00004 0.00000 -0.00003 -0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00010 -0.00009 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00011 -0.00010 0.00019 -0.00008 -0.00016 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00063 0.00062 0.00061 0.00021 0.00026 -0.00033 -0.00028 -0.00008 -0.00014 0.00011 0.00005 0.00006 0.00000 0.00008 0.00002 0.00003 -0.00003 -0.00025 -0.00020 -0.00028 -0.00022 -0.00021 -0.00015 0.00022 0.00027 0.00017 0.00022 -0.00010 -0.00012 -0.00004 -0.00006 -0.00003 -0.00005 0.00003 0.00001 0.00008 0.00005 0.00003 0.00000 -0.00013 -0.00023 -0.00017 -0.00027 -0.00017 -0.00020 -0.00012 -0.00015 -0.00013 -0.00040 -0.00011 -0.00039 0.00017 0.00029 0.00045 0.00056 0.01010 0.01044 0.01025 0.00982 0.01016 0.00997 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00005 -0.00016 0.00005 -0.00006 0.00012 0.00013 0.00012 0.00015 0.00016 0.00015 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 3.72873 3.70222 2.37847 2.43685 2.74921 2.61166 1.97003 2.61513 1.92611 1.92731 2.89386 2.97535 2.09334 2.74732 2.70469 2.69305 2.69807 2.69765 2.78117 2.65282 2.06729 2.69999 2.86751 2.66343 2.66408 2.64154 2.06858 2.07056 2.88511 2.66511 2.06514 2.66474 2.06555 2.08450 2.09133 2.09048 2.06811 2.08916 2.08903 2.07964 2.18015 2.11815 1.98480 2.13161 2.06495 2.08246 1.93431 1.97456 1.88828 1.98802 1.85990 1.80796 2.08074 2.13352 2.06889 2.12598 2.14517 2.01172 2.06101 2.11953 2.10265 2.12911 2.08830 2.06485 2.08156 2.10816 2.09325 2.14637 2.13520 1.99680 2.11066 2.02042 2.15208 2.10710 2.03291 2.14317 2.13449 2.07204 2.07665 2.09097 2.08947 2.10266 2.12792 2.05802 2.09724 2.07839 2.09897 2.10581 2.08581 2.09277 2.10461 1.95176 1.93466 1.93877 1.88106 1.88655 1.86779 2.09519 2.09342 2.09458 1.94365 1.94754 1.88912 1.87858 1.90138 1.90289 2.57161 -1.45406 0.53844 -0.58426 1.67325 -2.61743 -3.06735 0.06536 0.08756 -3.06292 -3.07765 0.16711 -0.03474 -3.07317 -1.90466 1.20890 2.12821 -1.04141 0.14595 -3.02368 0.33012 -2.91390 2.55989 -0.68413 -1.71026 1.32890 3.11276 -0.02930 -0.02028 3.12085 -3.10624 0.08246 0.02653 -3.06795 -0.02040 3.11305 -3.13596 -0.00252 0.02813 -3.10872 -3.13981 0.00653 -0.00086 -3.14077 3.14120 0.00128 -0.00629 3.13891 3.13482 -0.00316 -0.01093 -3.13028 3.08416 -0.03519 -0.01092 -3.13770 3.10863 -0.01815 -0.08971 2.00984 -2.19911 3.07427 -1.10936 0.96487 3.13156 -0.00306 -0.00228 -3.13690 3.14047 -0.00358 -0.00568 3.13345 0.01677 -3.13975 -3.12650 0.00017 -2.08174 2.10175 0.00790 1.05638 -1.04331 -3.13716 0.00335 -3.13527 3.13794 -0.00067 0.00047 3.13909 -3.13865 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.019112 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.928573e-08 Optimization completed on the basis of negligible forces. -- 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 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 15 16 16 17 18 19 19 20 20 21 21 21 22 23 23 23 14 15 13 18 7 8 25 13 35 36 9 13 24 10 11 14 15 16 18 12 26 17 21 19 20 17 27 28 23 22 29 22 30 31 32 33 34 37 38 39 1.9731 1.9591 1.2586 1.2895 1.4548 1.3821 1.0425 1.3839 1.0193 1.0199 1.5314 1.5745 1.1077 1.4538 1.4313 1.4251 1.4278 1.4275 1.4717 1.4038 1.094 1.4288 1.5174 1.4094 1.4098 1.3979 1.0946 1.0957 1.5267 1.4103 1.0928 1.4101 1.093 1.1031 1.1067 1.1062 1.0944 1.1055 1.1055 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 13 13 35 5 5 5 9 9 13 5 5 10 7 7 14 8 8 16 8 8 12 11 11 17 3 3 6 1 1 9 2 2 9 10 10 17 12 12 16 4 4 10 14 14 22 15 15 22 12 12 12 31 31 32 19 19 20 18 18 18 37 37 38 5 5 5 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 8 25 25 35 36 36 9 13 24 13 24 24 10 11 11 14 15 15 16 18 18 12 26 26 17 21 21 6 7 7 9 19 19 9 20 20 17 27 27 16 28 28 10 23 23 22 29 29 22 30 30 31 32 33 32 33 33 20 34 34 37 38 39 38 39 39 124.9195 121.3585 113.7171 122.1306 118.3138 119.3161 110.8287 113.1344 108.1928 113.9053 106.5614 103.5874 119.2162 122.2448 118.5371 121.807 122.912 115.2633 118.0887 121.4421 120.4692 121.9898 119.6507 118.3061 119.2649 120.7829 119.9397 122.9783 122.3355 114.41 120.9307 115.7634 123.3045 120.728 116.4767 122.7948 122.2968 118.7175 118.9857 119.8028 119.7151 120.4766 121.9231 117.9148 120.1618 119.0833 120.2612 120.6543 119.5074 119.907 120.5854 111.8263 110.8416 111.0891 107.7657 108.0958 107.0256 120.0456 119.9437 120.0105 111.3614 111.5872 108.2383 107.6351 108.942 109.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 25 25 25 7 7 25 25 35 35 36 36 5 5 13 13 24 24 5 5 9 9 24 24 5 5 11 11 5 5 10 10 7 7 15 15 7 7 14 14 8 8 18 18 8 8 16 16 8 8 26 26 11 11 21 21 11 11 11 17 17 17 1 1 9 9 2 2 9 9 10 10 27 27 4 4 4 10 10 10 14 14 29 29 15 15 30 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 12 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 17 17 17 17 23 23 23 23 23 23 22 22 22 22 22 22 22 9 13 24 9 13 24 10 11 10 11 3 7 3 7 14 15 14 15 14 15 3 6 3 6 3 6 16 18 16 18 12 26 12 26 1 19 1 19 2 20 2 20 17 27 17 27 4 23 4 23 17 21 17 21 16 28 16 28 31 32 33 31 32 33 22 29 22 29 22 30 22 30 12 28 12 28 37 38 39 37 38 39 20 34 20 34 19 34 19 147.3392 -83.3138 30.8487 -33.5119 95.8351 -150.0024 -175.7581 3.7298 5.0357 -175.4764 -176.3317 9.5827 -1.9968 -176.0824 -109.1324 69.2648 121.9329 -59.67 8.3605 -173.2424 18.9288 -166.943 146.6869 -39.1849 -97.9789 76.1492 178.3356 -1.6941 -1.1715 178.7989 -177.9689 4.7315 1.5224 -175.7772 -1.1672 178.3674 -179.6793 -0.1447 1.6069 -178.1194 -179.8993 0.3744 -0.0419 -179.9402 179.9875 0.0891 -0.351 179.8575 179.6187 -0.1728 -0.6188 -179.3289 176.7158 -1.9944 -0.6355 -179.7933 178.0857 -1.0721 -5.7187 114.5575 -126.5868 175.5799 -64.1439 54.7117 179.4266 -0.1748 -0.1301 -179.7314 179.9373 -0.2033 -0.3255 179.5339 0.9636 -179.8852 -179.1384 0.0129 -119.2819 120.4136 0.4457 60.5179 -59.7866 -179.7545 0.1918 -179.6388 179.7916 -0.039 0.0269 179.8574 -179.8315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 424.00209999999976 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40.8776 6.8698 -225.5728 -50.0951 -245.1154 -1475.5701 -1407.3139 -708.0833 -111.6664 -68.2928 31.1741 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 0 424.00209999999976 AuxInfo=1/0/N:21,23,22,19,20,17,16,11,12,18,10,14,15,8,9,7,13,1,2,6,5,4,3/E:(4,5)(12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39BrBrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s8;s11;s3s6s7;s1s9;s2s9;s10;s12s16;s4s10;s14;s15;s12;s19s20;s18;s7;s5;s11;s16;s17;s19;s20;s21;s21;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.919409 0.000000 5.459450 3.713275 0.000000 6.147709 3.869953 4.850141 0.000000 4.119157 3.416723 2.859647 2.611775 0.000000 4.477286 3.703661 2.322798 5.991085 3.748310 0.000000 3.270022 3.285380 2.486590 3.911354 1.454830 2.488974 0.000000 4.669686 4.675099 3.301041 2.915638 1.382055 4.650754 2.515652 0.000000 2.968974 2.955538 3.715662 4.242385 2.458844 2.910153 1.531352 3.721616 0.000000 5.820524 5.323285 4.436499 2.415775 2.446456 5.987770 3.821580 1.453824 4.817710 0.000000 4.617611 5.689957 3.384569 4.341823 2.463597 4.695219 2.979543 1.431253 4.369663 2.479958 0.000000 5.661130 6.990580 4.524236 5.154564 3.747979 5.993749 4.381797 2.479519 5.744276 2.870974 1.403814 0.000000 4.400230 3.270499 1.258634 4.805643 2.528928 1.383858 1.574493 3.347261 2.603489 4.645896 3.521080 4.842750 0.000000 1.973135 4.249867 4.908984 5.205519 3.497687 3.761627 2.583867 4.551773 1.425097 5.632475 5.007248 6.289845 3.729888 0.000000 4.265758 1.959140 4.199318 4.221012 3.179447 3.411788 2.599897 4.556838 1.427752 5.429710 5.441078 6.814519 3.231101 2.409584 0.000000 6.668744 6.705384 5.341061 3.699307 3.731097 7.041258 4.984390 2.470982 6.092655 1.427524 2.809824 2.445535 5.701075 6.798024 6.813280 0.000000 6.613633 7.430280 5.398545 4.887402 4.242343 7.063665 5.222381 2.860707 6.487792 2.474718 2.443974 1.428756 5.800838 7.086835 7.409976 1.397861 0.000000 6.445800 4.945505 5.083178 1.289528 2.896773 6.520915 4.343799 2.551830 4.988785 1.471734 3.841245 4.342481 5.220299 5.869902 5.244329 2.516841 3.812264 0.000000 2.880501 4.768004 6.134985 5.986696 4.705752 4.774480 3.896479 5.819053 2.494623 6.768248 6.377337 7.640451 4.934985 1.409426 2.810614 7.974751 8.361904 6.795820 0.000000 4.772347 2.878959 5.574315 5.135673 4.467025 4.500106 3.904275 5.819631 2.491249 6.594124 6.725555 8.081424 4.563167 2.801461 1.409770 7.984352 8.638319 6.250900 2.443124 0.000000 6.170342 8.149603 5.243523 6.649130 5.003660 6.534435 5.329300 3.869544 6.709650 4.388111 2.540398 1.517415 5.580009 7.117168 7.888527 3.832457 2.551069 5.859420 8.487758 9.151347 0.000000 4.215989 4.213386 6.408648 5.949202 5.095057 5.080868 4.408722 6.356003 2.877754 7.185723 7.122963 8.440621 5.269611 2.430607 2.436011 8.504131 9.060821 6.958033 1.410311 1.410119 9.413130 0.000000 7.814384 6.194053 6.475583 2.416014 4.422605 8.023948 5.869952 3.941910 6.457115 2.598996 5.077761 5.262591 6.711904 7.278522 6.612694 2.964043 4.360069 1.526719 8.109589 7.504306 6.736300 8.206092 0.000000 2.559510 4.375594 2.982955 4.636136 2.085655 2.808844 1.107747 2.657339 2.130541 4.061069 2.632863 3.961077 2.127353 2.607748 3.459942 5.009688 4.988336 4.850711 4.016028 4.620542 4.698391 4.837119 6.345635 0.000000 4.747877 2.936486 3.442958 1.733056 1.042473 4.315152 2.186721 2.038585 2.679045 2.532439 3.355437 4.517624 3.161320 3.788086 2.950762 3.950284 4.750509 2.402046 4.781647 4.135465 5.875848 4.917033 3.884174 3.002179 0.000000 4.130113 5.641709 2.983656 5.028450 2.719991 3.948490 2.659298 2.189618 4.079039 3.474162 1.093966 2.150321 2.968357 4.643502 5.255320 3.902427 3.427511 4.733230 6.050541 6.536516 2.720814 6.869366 6.063246 2.074498 3.738889 0.000000 7.606947 7.364561 6.281263 4.003440 4.616202 8.038758 5.949663 3.462415 6.965596 2.176634 3.904402 3.433551 6.681380 7.671199 7.574202 1.094645 2.152968 2.717338 8.773003 8.683292 4.702329 9.229571 2.548093 6.041438 4.652374 4.996726 0.000000 7.513101 8.504632 6.361006 5.842511 5.337983 8.064654 6.294508 3.956383 7.565284 3.464825 3.435353 2.189481 6.824300 8.114257 8.504026 2.169830 1.095682 4.686192 9.383499 9.724346 2.753352 10.119062 4.970380 6.002272 5.827666 4.327744 2.484067 0.000000 2.938356 5.860785 7.042095 6.858939 5.567962 5.598850 4.759189 6.564602 3.475653 7.502551 7.005903 8.190831 5.827340 2.175582 3.903373 8.623572 8.934248 7.589924 1.092827 3.437525 8.938515 2.180563 8.859092 4.681439 5.706691 6.649919 9.416403 9.909510 0.000000 5.865300 2.940862 6.157909 5.496780 5.207365 5.179200 4.771408 6.566625 3.472003 7.222540 7.564229 8.913244 5.261354 3.894426 2.172279 8.640562 9.391724 6.706120 3.437298 1.093041 10.037253 2.179837 7.853972 5.587043 4.724781 7.424310 9.268471 10.479135 4.347423 0.000000 5.626494 7.986157 4.928840 6.985036 4.990988 5.916225 5.006720 4.084299 6.355433 4.912821 2.654562 2.182669 5.142581 6.681027 7.599878 4.626948 3.475987 6.365166 8.054572 8.840756 1.103102 9.036989 7.409477 4.248825 5.960188 2.372783 5.587894 3.824839 8.467270 9.764697 0.000000 7.162671 8.614345 5.485948 7.160240 5.642823 6.999929 6.011737 4.485723 7.467689 4.878033 3.236659 2.173079 6.035553 8.001157 8.566350 4.192816 2.893494 6.317603 9.392593 9.883664 1.106695 10.250072 7.091350 5.488615 6.469867 3.424412 4.953229 2.861765 9.900158 10.718221 1.785105 0.000000 6.466740 8.992587 6.268482 7.217042 5.716524 7.431315 6.080455 4.545390 7.360373 4.903587 3.307725 2.175818 6.504914 7.608796 8.591869 4.170706 2.833875 6.349191 8.928172 9.788967 1.106200 9.935451 7.096774 5.366474 6.556112 3.557143 4.911784 2.739676 9.274814 10.710459 1.788449 1.779144 0.000000 5.052997 5.052232 7.469613 6.805788 6.153530 6.064809 5.503036 7.404236 3.972142 8.170563 8.191784 9.493091 6.333178 3.425041 3.429452 9.487618 10.081106 7.852824 2.174279 2.174823 10.465218 1.094396 9.021309 5.909219 5.913467 7.946815 10.169886 11.130203 2.513775 2.513664 10.085227 11.320350 10.953697 0.000000 3.948514 3.830215 3.239804 6.247557 4.042361 1.019251 2.645591 5.068485 2.549597 6.412710 5.174791 6.510758 2.110518 3.113562 3.063600 7.524043 7.583691 6.872538 3.969733 3.930068 7.061516 4.314368 8.389890 2.876040 4.553199 4.421378 8.519037 8.603175 4.739936 4.681064 6.403953 7.639467 7.871046 5.252782 0.000000 5.397206 4.246870 2.557802 6.749507 4.583486 1.019891 3.431058 5.385398 3.906735 6.693781 5.325504 6.537610 2.072216 4.748549 4.255432 7.680685 7.635361 7.251107 5.692171 5.282721 6.952690 5.919766 8.723383 3.718989 5.131768 4.538155 8.673187 8.592742 6.494034 5.846476 6.293200 7.289615 7.904530 6.851571 1.759832 0.000000 8.542684 6.661640 6.580955 3.150044 4.929583 8.366833 6.375550 4.294141 7.133876 2.917631 5.279767 5.290728 7.014001 8.054867 7.295948 2.951625 4.269002 2.186932 8.970679 8.281835 6.695292 9.067612 1.105535 6.848676 4.482261 6.290127 2.355413 4.744486 9.756926 8.606458 7.448610 6.879398 7.097316 9.921007 8.846480 8.972291 0.000000 7.874701 7.019869 7.169490 3.158806 4.917807 8.632292 6.340653 4.293119 6.902926 2.916124 5.285857 5.292855 7.329670 7.548343 7.195688 2.946970 4.263312 2.189705 8.357485 8.030934 6.706979 8.574849 1.105462 6.663642 4.494427 6.315156 2.348776 4.737178 9.000308 8.455900 7.443098 7.129908 6.895931 9.362390 8.940349 9.384524 1.784588 0.000000 8.271563 6.102428 6.977195 2.476654 4.904610 8.399442 6.302073 4.694665 6.679268 3.490976 5.949431 6.271761 7.147981 7.513541 6.614171 4.041787 5.439643 2.143278 8.192446 7.359109 7.765543 8.115180 1.100498 6.899376 4.170979 6.871814 3.641877 6.070643 8.965395 7.571952 8.385701 8.135780 8.150522 8.844315 8.710141 9.104525 1.795320 1.796200 0.000000 0.1983334 0.1456088 0.1106524 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= 260 260 260 260 260 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 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= 14196 NPrTT= 71377 LenC2= 12621 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -942.448681346004 -941.867266411699 0.581414934305 -942.229415263779 -0.362148852080 -942.602462375940 -0.373047112161 -942.879779724364 -0.277317348425 -942.901384912796 -0.021605188431 -942.908154609528 -0.006769696733 -942.909136237673 -0.000981628144 -942.909221118512 -0.000084880839 -942.909241697282 -0.000020578769 -942.909245797333 -0.000004100052 -942.909246286183 -0.000000488850 -942.909246349107 -0.000000062923 -942.909246362226 -0.000000013119 -942.909246363511 -0.000000001285 -942.909246363607 -0.000000000096 -942.909246363631 -0.000000000024 -942.909246364 17 9.220604768434e+02 -5.855690776789e+03 2.156737303553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621354838. IVT= 232468 IEndB= 232468 NGot= 2818572288 MDV= 2206522131 LenX= 2206522131 LenY= 2206451994 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.06365659e+00 1.16800743e+00 1.18128844e-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 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006153389 0.018961691 0.014485734 -0.000742015 -0.017257659 -0.018524359 -0.028463139 -0.006885266 -0.030790749 0.040980307 -0.015309599 0.008114739 -0.018803099 0.009952911 0.012922965 0.005821775 0.010081178 -0.001940765 -0.020191866 -0.021787147 0.000171055 0.059538959 0.008531690 -0.004707361 -0.038855579 0.020281775 -0.005562158 -0.014644629 -0.024089775 -0.001186016 -0.009811040 0.013291280 0.000820555 0.002023831 0.008773953 0.001968270 0.023552203 0.020867002 0.000659619 0.020165654 -0.011069930 0.002054853 0.019832847 -0.010048252 0.004071186 -0.013411842 0.009212642 -0.003001416 -0.015207198 -0.010651542 0.003720912 -0.021856839 -0.008130486 -0.006363482 0.011190195 0.005727103 0.012854007 0.008378390 -0.012003634 -0.006034368 -0.002767745 0.006820572 0.002767389 0.004565180 -0.001868615 0.000793386 0.000636350 0.005812572 -0.005018350 0.001024312 0.006809333 0.010416680 0.000163333 -0.006419820 0.006752131 0.006140550 0.002588206 -0.001689597 -0.001115637 -0.006778651 -0.000167851 -0.005241850 0.003366808 0.001188587 0.001135144 0.003118015 0.004217747 -0.000211055 -0.003846025 -0.003671948 0.004238735 0.005802260 0.000651725 -0.000520922 0.005790377 -0.006109232 -0.005618023 0.000886119 0.000545761 0.004840351 -0.001941854 0.001422103 0.002549098 -0.000344823 0.004845854 -0.002741468 -0.000671324 -0.005580463 -0.007635290 0.001628491 -0.002032657 -0.006637182 -0.004507988 0.004192151 0.003852593 -0.004691585 0.002743364 0.059538959 0.012497467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.948480671669 -942.948496345028 -0.000015673359 -942.948496180772 0.000000164257 -942.948496374441 -0.000000193670 -942.948496378979 -0.000000004538 -942.948496380672 -0.000000001693 -942.948496380764 -0.000000000092 -942.948496380775 -0.000000000011 -942.948496381 8 9.205925945084e+02 -5.784754400428e+03 2.122109193373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621354838. IVT= 232468 IEndB= 232468 NGot= 2818572288 MDV= 2206522131 LenX= 2206522131 LenY= 2206451994 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= 34980 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 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 -18.740313 -18.739250 -14.027962 -14.007676 -10.010634 -9.990313 -9.986763 -9.976257 -9.968236 -9.963822 -9.952242 -9.942837 -9.942131 -9.940470 -9.916935 -9.904861 -9.904562 -9.893915 -9.891132 -9.890070 -9.888748 -0.953986 -0.931067 -0.862873 -0.837099 -0.827886 -0.783465 -0.771123 -0.755076 -0.727653 -0.707226 -0.685976 -0.674747 -0.660491 -0.644052 -0.620400 -0.575184 -0.568273 -0.556848 -0.546826 -0.527951 -0.506524 -0.502638 -0.484538 -0.467149 -0.447521 -0.443420 -0.429842 -0.420258 -0.415692 -0.404899 -0.399874 -0.396223 -0.386151 -0.383228 -0.378232 -0.371243 -0.370491 -0.357051 -0.355736 -0.351588 -0.340178 -0.335598 -0.332316 -0.327042 -0.325988 -0.315982 -0.310674 -0.298016 -0.292994 -0.282748 -0.273010 -0.262218 -0.260393 -0.250047 -0.235845 -0.233625 -0.217106 -0.208970 -0.194463 -0.170606 -0.080670 -0.079661 -0.074533 -0.072835 -0.042851 -0.027252 -0.018263 0.007949 0.021514 0.031534 0.041741 0.044279 0.056093 0.058543 0.062556 0.082919 0.092157 0.098525 0.101125 0.109978 0.113371 0.116610 0.118792 0.131688 0.134329 0.139768 0.144034 0.150568 0.153348 0.160214 0.164098 0.171558 0.178775 0.182268 0.185796 0.189830 0.197030 0.205231 0.207616 0.218139 0.226605 0.230434 0.239579 0.243543 0.254099 0.258189 0.258255 0.263034 0.267817 0.273649 0.276928 0.291409 0.300143 0.306948 0.314269 0.318551 0.320279 0.327712 0.336435 0.339727 0.342938 0.345627 0.349344 0.353821 0.354811 0.356414 0.365692 0.368664 0.376586 0.377713 0.381981 0.392138 0.398459 0.400874 0.408273 0.412285 0.420032 0.421322 0.427400 0.433735 0.437546 0.444710 0.445394 0.449851 0.462386 0.471200 0.475145 0.481727 0.485672 0.490355 0.492219 0.502938 0.505897 0.514111 0.522010 0.532338 0.544193 0.550165 0.553441 0.566126 0.581245 0.587280 0.621542 0.635022 0.643472 0.649164 0.653067 0.685316 0.695971 0.706869 0.730428 0.741897 0.751239 0.765805 0.783174 0.792372 0.801234 0.810752 0.819230 0.843343 0.849543 0.875864 0.894921 0.902238 0.903830 0.910336 0.932599 0.948922 0.962472 0.976213 0.993519 0.995682 1.002279 1.009911 1.029507 1.066547 1.069904 1.075741 1.086225 1.098400 1.107729 1.114369 1.127569 1.143716 1.154897 1.177087 1.210324 1.210891 1.231522 1.254174 1.304904 1.331718 1.353334 1.360463 1.386764 1.414652 1.475032 1.589556 1.718905 1.730926 8.103840 8.242322 22.271982 22.321814 22.473379 22.515861 22.527019 22.544559 22.582583 22.609867 22.634929 22.636576 22.645548 22.654214 22.676337 22.716523 22.732518 22.756874 22.803282 31.453543 31.579613 41.565639 41.570185 29.117267 29.117058 22.045642 22.044315 15.957949 15.956233 15.956063 15.956905 15.956546 15.954572 15.955798 15.955320 15.954623 15.954456 15.955991 15.952976 15.954539 15.953038 15.954338 15.955811 15.954709 2.483562 2.550428 1.835253 1.920397 1.618588 0.817507 1.524175 0.961506 1.429397 1.570487 1.431314 1.612240 1.529662 1.568320 1.513952 1.559614 1.416261 1.605320 1.573458 1.565588 1.374820 1.329253 1.160670 1.304452 1.365926 1.520763 1.512318 1.486767 1.313595 1.262754 1.184303 1.325654 1.033891 1.250399 1.162124 1.158171 1.050814 1.846397 1.584295 1.558415 1.297629 1.394031 1.257529 1.426944 1.408712 1.476851 0.930549 1.448667 1.610582 0.964920 0.859351 1.106741 1.005719 1.093414 1.945204 1.070460 1.380080 2.198612 2.381813 1.601527 1.509594 1.630696 1.664805 1.440078 1.462593 2.069240 1.522053 1.649207 0.689327 0.493670 0.361149 0.417257 0.694424 1.321113 0.495072 0.993234 1.151678 1.228335 1.220538 1.176716 1.281212 1.530817 1.298825 1.549529 1.144201 1.327708 1.232720 1.246796 1.294097 1.618865 1.426539 1.216713 1.597195 1.182785 1.199315 1.354252 1.301416 1.479172 1.266845 1.292303 1.484368 1.457755 1.508902 1.319253 1.356311 1.385213 1.590109 1.335333 1.226416 1.809633 1.432593 1.528296 1.548923 1.665831 1.508489 1.537323 1.647803 1.764192 1.441578 1.624440 1.342451 1.601132 1.736911 1.692041 1.729831 1.694572 1.964030 1.738340 1.751525 1.613193 1.750013 1.751235 1.602663 2.036271 1.797378 2.067346 2.037024 2.047259 1.829088 1.857151 2.281181 2.078106 2.007022 2.071695 2.201011 1.880910 1.645574 2.314730 2.410470 1.768431 1.823232 1.906595 2.688263 1.749540 2.110354 2.208756 2.056895 1.845892 2.134365 2.262063 3.226843 2.367473 2.467244 3.055730 2.417881 2.058879 2.196236 1.915475 2.180472 2.155999 2.403280 2.227091 2.239357 2.081995 2.261858 2.525062 2.395710 2.585456 2.542466 2.636144 2.628424 2.644174 2.850046 3.051606 2.871922 3.010662 2.857242 2.933500 2.760871 2.895652 2.912147 2.919359 2.953905 2.923108 2.844386 2.567392 2.839241 2.756641 2.854564 2.683697 2.815275 2.766216 2.872282 2.889626 2.972437 2.647167 2.795841 2.954498 3.122261 2.757534 2.792716 2.876697 3.294436 2.996126 2.816346 2.927985 2.929754 4.048116 5.149327 5.163733 3.560958 3.606452 57.406651 57.411932 57.393994 57.403455 57.409420 57.404025 57.407884 57.405031 57.389807 57.389658 57.400038 57.392865 57.392924 57.396752 57.398562 57.380213 57.383681 80.073738 80.070203 105.843700 105.842189 9.205925945084D+02 PT13517.100S 2017-04-14T07:57:42.000+02:00 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 Br Br O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.035086 0.093489 -0.195057 -0.257140 -0.439849 -0.610116 -0.440154 0.391078 0.794648 0.153651 -0.523005 0.503193 0.215979 -0.494402 -0.429153 -0.333133 -0.507118 0.106166 -0.202332 -0.209242 -0.829338 -0.243081 -0.778526 0.267272 0.365781 0.236336 0.241555 0.238851 0.255824 0.256997 0.225049 0.241991 0.226323 0.249465 0.328602 0.329487 0.240076 0.238284 0.256462 0.00000 -9.99031 -9.98676 -9.97626 -9.96824 -9.96382 -9.95224 -9.94284 -9.94213 -9.94047 -9.91693 -9.90486 -9.90456 -9.89391 -9.89113 -9.89007 -9.88875 -0.95399 -0.93107 -0.86287 -0.83710 -0.82789 -0.78346 -0.77112 -0.75508 -0.72765 -0.70723 -0.68598 -0.67475 -0.66049 -0.64405 -0.62040 -0.57518 -0.56827 -0.55685 -0.54683 -0.52795 -0.50652 -0.50264 -0.48454 -0.46715 -0.44752 -0.44342 -0.42984 -0.42026 -0.41569 -0.40490 -0.39987 -0.39622 -0.38615 -0.38323 -0.37823 -0.37124 -0.37049 -0.35705 -0.35574 -0.35159 -0.34018 -0.33560 -0.33232 -0.32704 -0.32599 -0.31598 -0.31067 -0.29802 -0.29299 -0.28275 -0.27301 -0.26222 -0.26039 -0.25005 -0.23584 -0.23363 -0.21711 -0.20897 -0.19446 -0.17061 -0.08067 -0.07966 -0.07453 -0.07283 -0.04285 -0.02725 -0.01826 0.00795 0.02151 0.03153 0.04174 0.04428 0.05609 0.05854 0.06256 0.08292 0.09216 0.09853 0.10112 0.10998 0.11337 0.11661 0.11879 0.13169 0.13433 0.13977 0.14403 0.15057 0.15335 0.16021 0.16410 0.17156 0.17878 0.18227 0.18580 0.18983 0.19703 0.20523 0.20762 0.21814 0.22661 0.23043 0.23958 0.24354 0.25410 0.25819 0.25825 0.26303 0.26782 0.27365 0.27693 0.29141 0.30014 0.30695 0.31427 0.31855 0.32028 0.32771 0.33644 0.33973 0.34294 0.34563 0.34934 0.35382 0.35481 0.35641 0.36569 0.36866 0.37659 0.37771 0.38198 0.39214 0.39846 0.40087 0.40827 0.41229 0.42003 0.42132 0.42740 0.43373 0.43755 0.44471 0.44539 0.44985 0.46239 0.47120 0.47515 0.48173 0.48567 0.49035 0.49222 0.50294 0.50590 0.51411 0.52201 0.53234 0.54419 0.55017 0.55344 0.56613 0.58124 0.58728 0.62154 0.63502 0.64347 0.64916 0.65307 0.68532 0.69597 0.70687 0.73043 0.74190 0.75124 0.76580 0.78317 0.79237 0.80123 0.81075 0.81923 0.84334 0.84954 0.87586 0.89492 0.90224 0.90383 0.91034 0.93260 0.94892 0.96247 0.97621 0.99352 0.99568 1.00228 1.00991 1.02951 1.06655 1.06990 1.07574 1.08623 1.09840 1.10773 1.11437 1.12757 1.14372 1.15490 1.17709 1.21032 1.21089 1.23152 1.25417 1.30490 1.33172 1.35333 1.36046 1.38676 1.41465 1.47503 1.58956 1.71890 1.73093 8.10384 8.24232 22.27198 22.32181 22.47338 22.51586 22.52702 22.54456 22.58258 22.60987 22.63493 22.63658 22.64555 22.65421 22.67634 22.71652 22.73252 22.75687 22.80328 31.45354 31.57961 41.56564 41.57018 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 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1.21677 0.79261 1.32978 1.29992 1.02729 0.47957 0.46869 0.25569 0.02335 0.02438 0.01605 1.13253 0.85915 0.97546 0.85668 1.10870 1.12507 1.14190 0.30161 0.39494 0.32461 1.13250 0.85922 0.96480 0.89365 1.05703 1.31722 1.00164 0.23607 0.45958 0.38903 1.15909 0.83110 0.81442 0.76113 0.94167 1.01445 1.16541 0.09923 0.19831 0.44211 1.15913 0.83127 0.82509 0.73049 1.00109 1.10756 1.03318 0.22114 0.41680 0.27235 1.17426 0.81394 0.71974 0.69720 0.83232 0.88303 0.91295 0.04197 0.11393 0.13289 1.17443 0.81386 0.77001 0.33415 0.84434 0.94752 0.76399 -0.05098 -0.10445 0.15521 1.17436 0.81386 0.74671 0.40741 0.87886 0.84509 0.86606 -0.01176 -0.09103 -0.25184 1.17425 0.81394 0.74101 0.48281 0.90415 0.88400 0.84906 -0.14514 -0.07327 0.23609 1.17428 0.81397 0.74500 0.55389 0.91645 0.90618 0.82338 0.17715 0.19822 0.25335 1.17446 0.81393 0.76164 0.39706 0.91391 0.90679 0.73786 -0.22369 -0.15569 0.17834 1.17461 0.81404 0.79173 0.25931 0.82072 0.77006 0.86519 0.04323 0.16010 0.11081 1.17454 0.81379 0.73961 0.78961 0.88010 0.78735 0.84764 0.16654 0.15189 0.09278 1.17452 0.81378 0.73948 0.76328 0.88995 0.85099 0.78095 0.15602 0.14411 0.06319 1.17440 0.81394 0.75320 0.57410 0.91370 0.94443 0.74912 0.08172 0.08208 0.24168 1.17432 0.81407 0.74354 0.56113 0.91959 0.90892 0.80504 0.18645 0.05325 0.25924 1.17464 0.81381 0.78905 0.33841 0.84174 0.92952 0.68297 0.04531 0.04242 0.17090 1.17438 0.81407 0.75611 0.51402 0.86562 0.84649 0.90699 0.04602 0.09113 0.17620 1.17438 0.81406 0.75645 0.51522 0.86931 0.86258 0.88537 0.06048 0.19118 0.06274 1.17419 0.81430 0.72367 0.73397 0.93121 0.87710 0.92453 0.24387 0.16536 0.22513 1.17442 0.81413 0.75763 0.53610 0.89552 0.83668 0.87185 0.17726 0.12106 0.05239 1.17420 0.81425 0.72618 0.71807 0.91670 0.89896 0.92038 0.20827 0.21327 0.20437 0.50669 0.24934 0.45891 0.14999 0.51801 0.24717 0.51882 0.24483 0.51590 0.25341 0.51151 0.22871 0.51135 0.22922 0.51162 0.26267 0.50661 0.25769 0.50776 0.26526 0.51303 0.23965 0.49073 0.17405 0.48753 0.17905 0.50552 0.25654 0.50590 0.25927 0.50623 0.23641 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 Br Br O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021728 0.065904 -0.220654 -0.310732 -0.426917 -0.598113 -0.322238 0.351918 0.622278 0.133107 -0.561869 0.495395 0.190201 -0.443846 -0.376277 -0.328372 -0.425561 0.171227 -0.191018 -0.191778 -0.813337 -0.237045 -0.794649 0.243979 0.391097 0.234819 0.236351 0.230685 0.259777 0.259434 0.225705 0.235707 0.226983 0.247326 0.335226 0.333420 0.237945 0.234830 0.257364 0.00000 1.27553634e+00 7.56897553e-01 8.86030878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2421 1.9238 2.2521 4.3914 -117.2481 -145.8037 -159.0266 3.3142 -4.5140 -2.3960 23.4447 -5.1109 -18.3338 3.3142 -4.5140 -2.3960 -54.1865 -5.7620 39.6814 -45.4699 -35.3159 36.4440 2.0209 -9.4865 1.9621 -20.6328 -6205.6601 -2930.1018 -1981.4380 -100.0641 136.7306 62.9307 -268.6844 36.4659 -221.6558 -1457.7126 -1431.5998 -772.8013 -127.7792 -57.8028 64.6918 0 -942.9484964 9.208E-9 6.994E-6 17.4305573,-3.799839,-13.6307183,2.4640393,-3.3560547,-1.7813385 C01 [X(C17H16Br2N2O2)] 1.2755363 0.7568976 0.8860309 @ 0.000001446 0.000004971 0.000004206 0.000002278 0.000001890 0.000005526 0.000007862 -0.000002444 -0.000000124 0.000007385 0.000005620 -0.000004221 -0.000020342 0.000009340 -0.000019376 0.000007864 -0.000000226 -0.000002495 -0.000006800 -0.000001462 -0.000003238 0.000012057 0.000010958 -0.000003482 0.000010368 0.000000359 0.000008363 0.000000308 -0.000006380 0.000000035 0.000014345 -0.000012842 -0.000007124 0.000010501 0.000006407 0.000012212 -0.000025471 -0.000007602 -0.000004035 0.000000829 -0.000001187 -0.000002934 -0.000006010 -0.000006337 -0.000009390 -0.000004952 0.000006391 -0.000008145 0.000005232 0.000001809 0.000002169 -0.000006321 -0.000000752 0.000017084 0.000000440 0.000003778 0.000002242 -0.000000273 0.000001739 0.000003878 0.000017153 0.000006261 0.000007164 0.000000042 0.000002181 0.000000827 -0.000001094 -0.000005531 0.000001733 -0.000005227 -0.000001032 -0.000001425 0.000009873 -0.000010284 0.000010691 0.000003117 0.000001533 0.000005442 -0.000002738 0.000005899 0.000001306 -0.000008651 -0.000006983 -0.000001323 0.000000667 0.000002169 0.000000412 0.000001203 -0.000001117 0.000002255 -0.000008721 -0.000007220 -0.000005858 -0.000016453 0.000000457 -0.000005951 -0.000001278 0.000002849 -0.000016072 0.000000241 0.000000980 0.000001248 0.000000132 -0.000000411 -0.000001395 -0.000000762 -0.000002388 -0.000001816 0.000001479 -0.000003225 0.000004365 -0.000000192 0.000002063 0.000003931 0.000000462 -0.000000235 0.000003316 424.00209999999976 AuxInfo=1/0/N:21,23,22,19,20,17,16,11,12,18,10,14,15,8,9,7,13,1,2,6,5,4,3/E:(4,5)(12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39BrBrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s8;s11;s3s6s7;s1s9;s2s9;s10;s12s16;s4s10;s14;s15;s12;s19s20;s18;s7;s5;s11;s16;s17;s19;s20;s21;s21;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000005028 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.00209999999976 0 1 AuxInfo=1/0/N:21,23,22,19,20,17,16,11,12,18,10,14,15,8,9,7,13,1,2,6,5,4,3/E:(4,5)(12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39BrBrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s8;s11;s3s6s7;s1s9;s2s9;s10;s12s16;s4s10;s14;s15;s12;s19s20;s18;s7;s5;s11;s16;s17;s19;s20;s21;s21;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2543.inp" -scrdir="/scratch/" chk=000005028-Freq.chk nprocshared=12 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 000005028 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000225 0.000050 0.049800 0.014668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.255617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.1041392168 264 606 264 81 81 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 0 424.00209999999976 AuxInfo=1/0/N:21,23,22,19,20,17,16,11,12,18,10,14,15,8,9,7,13,1,2,6,5,4,3/E:(4,5)(12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39BrBrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s8;s11;s3s6s7;s1s9;s2s9;s10;s12s16;s4s10;s14;s15;s12;s19s20;s18;s7;s5;s11;s16;s17;s19;s20;s21;s21;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.919409 0.000000 5.459450 3.713274 0.000000 6.147709 3.869953 4.850141 0.000000 4.119157 3.416723 2.859646 2.611775 0.000000 4.477286 3.703661 2.322798 5.991086 3.748310 0.000000 3.270021 3.285381 2.486589 3.911355 1.454830 2.488974 0.000000 4.669686 4.675098 3.301041 2.915639 1.382054 4.650754 2.515652 0.000000 2.968975 2.955537 3.715662 4.242385 2.458844 2.910153 1.531353 3.721616 0.000000 5.820523 5.323285 4.436498 2.415775 2.446455 5.987769 3.821580 1.453823 4.817709 0.000000 4.617611 5.689957 3.384568 4.341823 2.463597 4.695219 2.979542 1.431253 4.369663 2.479957 0.000000 5.661130 6.990579 4.524235 5.154563 3.747978 5.993748 4.381797 2.479518 5.744276 2.870973 1.403814 0.000000 4.400230 3.270499 1.258634 4.805643 2.528928 1.383859 1.574493 3.347261 2.603490 4.645895 3.521079 4.842750 0.000000 1.973136 4.249866 4.908983 5.205519 3.497687 3.761627 2.583867 4.551773 1.425096 5.632474 5.007248 6.289845 3.729888 0.000000 4.265758 1.959139 4.199318 4.221011 3.179447 3.411788 2.599897 4.556838 1.427751 5.429709 5.441077 6.814519 3.231101 2.409584 0.000000 6.668744 6.705384 5.341061 3.699307 3.731097 7.041258 4.984389 2.470982 6.092655 1.427524 2.809825 2.445535 5.701075 6.798023 6.813280 0.000000 6.613634 7.430281 5.398545 4.887403 4.242344 7.063666 5.222381 2.860707 6.487793 2.474718 2.443975 1.428756 5.800838 7.086836 7.409976 1.397861 0.000000 6.445799 4.945504 5.083177 1.289528 2.896773 6.520915 4.343799 2.551830 4.988784 1.471734 3.841245 4.342480 5.220299 5.869901 5.244328 2.516841 3.812264 0.000000 2.880501 4.768003 6.134985 5.986696 4.705751 4.774480 3.896478 5.819053 2.494622 6.768247 6.377337 7.640451 4.934985 1.409426 2.810614 7.974751 8.361904 6.795820 0.000000 4.772348 2.878959 5.574315 5.135673 4.467026 4.500106 3.904276 5.819632 2.491248 6.594124 6.725555 8.081424 4.563168 2.801461 1.409770 7.984352 8.638320 6.250900 2.443124 0.000000 6.170342 8.149602 5.243523 6.649129 5.003660 6.534435 5.329299 3.869544 6.709650 4.388110 2.540398 1.517415 5.580009 7.117168 7.888527 3.832457 2.551068 5.859419 8.487758 9.151348 0.000000 4.215989 4.213386 6.408648 5.949203 5.095058 5.080868 4.408723 6.356004 2.877754 7.185723 7.122963 8.440621 5.269612 2.430607 2.436012 8.504132 9.060822 6.958033 1.410310 1.410120 9.413131 0.000000 7.814384 6.194052 6.475583 2.416014 4.422605 8.023948 5.869952 3.941910 6.457115 2.598996 5.077761 5.262590 6.711904 7.278522 6.612693 2.964043 4.360069 1.526719 8.109589 7.504306 6.736300 8.206092 0.000000 2.559510 4.375594 2.982955 4.636136 2.085654 2.808844 1.107747 2.657339 2.130541 4.061068 2.632863 3.961077 2.127353 2.607748 3.459941 5.009688 4.988337 4.850711 4.016027 4.620542 4.698391 4.837119 6.345634 0.000000 4.747877 2.936486 3.442958 1.733056 1.042473 4.315152 2.186721 2.038585 2.679044 2.532439 3.355437 4.517624 3.161321 3.788085 2.950762 3.950284 4.750510 2.402046 4.781646 4.135465 5.875848 4.917033 3.884174 3.002179 0.000000 4.130113 5.641709 2.983656 5.028451 2.719991 3.948490 2.659298 2.189618 4.079039 3.474162 1.093965 2.150321 2.968357 4.643502 5.255320 3.902427 3.427512 4.733230 6.050541 6.536516 2.720814 6.869367 6.063246 2.074498 3.738890 0.000000 7.606947 7.364561 6.281262 4.003440 4.616202 8.038758 5.949663 3.462415 6.965596 2.176634 3.904403 3.433551 6.681380 7.671199 7.574201 1.094646 2.152967 2.717338 8.773003 8.683292 4.702328 9.229572 2.548093 6.041438 4.652375 4.996726 0.000000 7.513101 8.504632 6.361006 5.842510 5.337983 8.064654 6.294507 3.956383 7.565284 3.464825 3.435353 2.189481 6.824299 8.114257 8.504025 2.169829 1.095681 4.686192 9.383499 9.724346 2.753352 10.119062 4.970379 6.002272 5.827667 4.327744 2.484067 0.000000 2.938356 5.860784 7.042094 6.858940 5.567962 5.598849 4.759189 6.564603 3.475654 7.502551 7.005903 8.190831 5.827340 2.175582 3.903374 8.623571 8.934249 7.589924 1.092827 3.437525 8.938516 2.180563 8.859092 4.681438 5.706691 6.649919 9.416403 9.909510 0.000000 5.865300 2.940861 6.157908 5.496780 5.207365 5.179200 4.771408 6.566624 3.472002 7.222539 7.564228 8.913243 5.261354 3.894426 2.172278 8.640561 9.391724 6.706119 3.437298 1.093041 10.037252 2.179838 7.853972 5.587042 4.724780 7.424310 9.268471 10.479135 4.347423 0.000000 5.626494 7.986156 4.928839 6.985036 4.990988 5.916225 5.006720 4.084298 6.355433 4.912820 2.654562 2.182669 5.142580 6.681026 7.599878 4.626947 3.475987 6.365165 8.054571 8.840756 1.103103 9.036989 7.409476 4.248825 5.960188 2.372782 5.587894 3.824839 8.467269 9.764696 0.000000 7.162671 8.614345 5.485948 7.160240 5.642823 6.999929 6.011736 4.485722 7.467689 4.878032 3.236659 2.173079 6.035553 8.001157 8.566350 4.192816 2.893494 6.317602 9.392592 9.883665 1.106695 10.250072 7.091350 5.488615 6.469867 3.424412 4.953228 2.861765 9.900158 10.718220 1.785105 0.000000 6.466741 8.992587 6.268482 7.217042 5.716524 7.431316 6.080455 4.545390 7.360373 4.903587 3.307726 2.175819 6.504914 7.608796 8.591870 4.170706 2.833875 6.349191 8.928172 9.788968 1.106200 9.935451 7.096774 5.366474 6.556113 3.557144 4.911784 2.739676 9.274815 10.710459 1.788449 1.779144 0.000000 5.052998 5.052232 7.469613 6.805789 6.153530 6.064808 5.503036 7.404237 3.972142 8.170563 8.191784 9.493091 6.333178 3.425042 3.429452 9.487618 10.081106 7.852824 2.174279 2.174823 10.465218 1.094396 9.021309 5.909219 5.913467 7.946816 10.169886 11.130203 2.513776 2.513664 10.085227 11.320350 10.953698 0.000000 3.948515 3.830214 3.239804 6.247557 4.042361 1.019251 2.645591 5.068485 2.549597 6.412709 5.174791 6.510758 2.110519 3.113562 3.063601 7.524043 7.583692 6.872538 3.969732 3.930068 7.061516 4.314368 8.389890 2.876040 4.553199 4.421377 8.519037 8.603174 4.739936 4.681063 6.403952 7.639467 7.871046 5.252782 0.000000 5.397206 4.246870 2.557802 6.749507 4.583486 1.019891 3.431059 5.385398 3.906735 6.693781 5.325504 6.537610 2.072216 4.748549 4.255432 7.680686 7.635362 7.251107 5.692170 5.282721 6.952690 5.919766 8.723383 3.718990 5.131769 4.538156 8.673188 8.592743 6.494034 5.846476 6.293200 7.289616 7.904530 6.851571 1.759832 0.000000 8.542685 6.661640 6.580956 3.150044 4.929583 8.366833 6.375550 4.294141 7.133877 2.917632 5.279768 5.290728 7.014001 8.054867 7.295948 2.951625 4.269002 2.186933 8.970678 8.281836 6.695291 9.067613 1.105535 6.848676 4.482262 6.290128 2.355412 4.744485 9.756927 8.606458 7.448610 6.879398 7.097316 9.921008 8.846480 8.972291 0.000000 7.874701 7.019868 7.169489 3.158805 4.917807 8.632292 6.340652 4.293119 6.902926 2.916125 5.285857 5.292855 7.329669 7.548342 7.195687 2.946969 4.263312 2.189705 8.357485 8.030934 6.706979 8.574849 1.105462 6.663641 4.494427 6.315156 2.348776 4.737178 9.000308 8.455899 7.443097 7.129908 6.895931 9.362390 8.940349 9.384524 1.784587 0.000000 8.271563 6.102429 6.977195 2.476654 4.904611 8.399442 6.302073 4.694666 6.679268 3.490977 5.949432 6.271761 7.147982 7.513541 6.614171 4.041787 5.439644 2.143279 8.192446 7.359109 7.765543 8.115181 1.100499 6.899377 4.170979 6.871815 3.641877 6.070643 8.965396 7.571952 8.385701 8.135780 8.150523 8.844316 8.710142 9.104526 1.795321 1.796200 0.000000 C17H16Br2N2O2 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 0 424.00209999999976 AuxInfo=1/0/N:21,23,22,19,20,17,16,11,12,18,10,14,15,8,9,7,13,1,2,6,5,4,3/E:(4,5)(12,13)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39BrBrO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s8;s11;s3s6s7;s1s9;s2s9;s10;s12s16;s4s10;s14;s15;s12;s19s20;s18;s7;s5;s11;s16;s17;s19;s20;s21;s21;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1983334 0.1456088 0.1106524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71377 LenC2= 12621 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -942.518446041621 -941.939462038499 0.578984003122 -942.586456561148 -0.646994522649 -942.815841241704 -0.229384680556 -942.890974385713 -0.075133144009 -942.942147589527 -0.051173203814 -942.947572480626 -0.005424891099 -942.948289775598 -0.000717294972 -942.948440476924 -0.000150701326 -942.948453336078 -0.000012859153 -942.948456041820 -0.000002705743 -942.948456620051 -0.000000578231 -942.948456662504 -0.000000042452 -942.948456672468 -0.000000009964 -942.948456674449 -0.000000001982 -942.948456674777 -0.000000000327 -942.948456674754 0.000000000023 -942.948456674711 0.000000000042 -942.948456675 18 9.205927833007e+02 -5.784754203058e+03 2.122108823866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621355270. IVT= 232900 IEndB= 232900 NGot= 2818572288 MDV= 2206521699 LenX= 2206521699 LenY= 2206451562 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571630 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134148. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 6.31D+02 9.19D+00. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.01D+02 2.22D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 8.51D-01 1.36D-01. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.85D-04 1.92D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.20D-07 3.92D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.60D-11 3.59D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.67D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.853 17.046 265.117 18.284 16.043 184.087 548.712 53.926 533.754 57.572 35.572 325.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3936.600S 2017-04-14T08:03:23.000+02:00 -18.74031 -18.73926 -14.02796 -14.00768 -10.01064 -9.99031 -9.98675 -9.97626 -9.96824 -9.96382 -9.95224 -9.94284 -9.94213 -9.94047 -9.91694 -9.90487 -9.90457 -9.89392 -9.89114 -9.89007 -9.88875 -0.95399 -0.93107 -0.86288 -0.83710 -0.82788 -0.78347 -0.77113 -0.75508 -0.72766 -0.70723 -0.68598 -0.67475 -0.66049 -0.64405 -0.62040 -0.57519 -0.56827 -0.55685 -0.54683 -0.52796 -0.50652 -0.50264 -0.48453 -0.46715 -0.44752 -0.44342 -0.42985 -0.42026 -0.41570 -0.40490 -0.39988 -0.39623 -0.38615 -0.38323 -0.37824 -0.37124 -0.37049 -0.35706 -0.35574 -0.35159 -0.34018 -0.33560 -0.33232 -0.32705 -0.32599 -0.31598 -0.31068 -0.29802 -0.29300 -0.28275 -0.27301 -0.26222 -0.26039 -0.25005 -0.23585 -0.23363 -0.21711 -0.20898 -0.19446 -0.17061 -0.08067 -0.07966 -0.07453 -0.07284 -0.04285 -0.02727 -0.01826 0.00795 0.02148 0.03167 0.04168 0.04426 0.05602 0.05854 0.06262 0.08289 0.09215 0.09852 0.10113 0.10997 0.11339 0.11661 0.11879 0.13169 0.13433 0.13977 0.14404 0.15058 0.15335 0.16022 0.16409 0.17155 0.17877 0.18227 0.18580 0.18983 0.19702 0.20523 0.20762 0.21812 0.22659 0.23044 0.23957 0.24354 0.25409 0.25818 0.25825 0.26304 0.26788 0.27365 0.27692 0.29141 0.30014 0.30694 0.31428 0.31852 0.32029 0.32771 0.33644 0.33973 0.34295 0.34564 0.34935 0.35382 0.35481 0.35641 0.36569 0.36866 0.37659 0.37769 0.38201 0.39211 0.39846 0.40088 0.40827 0.41230 0.42002 0.42131 0.42741 0.43371 0.43754 0.44471 0.44540 0.44983 0.46240 0.47121 0.47518 0.48175 0.48567 0.49036 0.49219 0.50296 0.50590 0.51409 0.52202 0.53235 0.54419 0.55017 0.55342 0.56615 0.58124 0.58729 0.62156 0.63503 0.64348 0.64914 0.65306 0.68532 0.69596 0.70687 0.73045 0.74190 0.75130 0.76583 0.78321 0.79238 0.80123 0.81076 0.81926 0.84332 0.84955 0.87587 0.89492 0.90224 0.90384 0.91033 0.93261 0.94895 0.96248 0.97621 0.99351 0.99567 1.00229 1.00993 1.02950 1.06655 1.06991 1.07574 1.08623 1.09840 1.10774 1.11436 1.12756 1.14370 1.15490 1.17707 1.21032 1.21089 1.23150 1.25417 1.30490 1.33171 1.35333 1.36044 1.38678 1.41467 1.47504 1.58957 1.71890 1.73087 8.10385 8.24232 22.27198 22.32181 22.47337 22.51586 22.52702 22.54456 22.58258 22.60986 22.63493 22.63658 22.64555 22.65421 22.67633 22.71652 22.73251 22.75688 22.80328 31.45354 31.57961 41.56564 41.57018 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 Br Br O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021626 0.065761 -0.220574 -0.310755 -0.426987 -0.598019 -0.322237 0.352084 0.622042 0.132886 -0.561671 0.495369 0.189980 -0.443457 -0.376003 -0.328366 -0.425567 0.171322 -0.191088 -0.191827 -0.813294 -0.237030 -0.794672 0.243985 0.391053 0.234767 0.236319 0.230702 0.259783 0.259436 0.225686 0.235702 0.226986 0.247320 0.335206 0.333406 0.237950 0.234818 0.257358 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 Br Br O O N N C C C C C C C C C C C C C C C C C 0.021626 0.065761 -0.220574 -0.310755 -0.035933 0.070593 -0.078252 0.352084 0.622042 0.132886 -0.326904 0.495369 0.189980 -0.443457 -0.376003 -0.092046 -0.194866 0.171322 0.068695 0.067609 -0.124921 0.010289 -0.064546 0.00000 -1.22574919e+00 1.18439497e+00 -2.82178167e-01 2.97852812e+02 1.70455559e+01 2.65116825e+02 1.82842699e+01 1.60432096e+01 1.84087318e+02 -0.8124 -0.0004 -0.0003 -0.0003 3.3046 7.3662 18.0910 22.8810 33.4748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0216 22.8534 33.4516 52.7338 59.5506 65.5633 74.7973 89.6859 96.1407 103.8754 109.3439 139.0382 163.1753 172.9031 176.4772 186.5016 227.5249 259.1602 275.9158 296.7361 307.5247 317.0041 332.1554 343.4935 377.1445 416.2520 440.8266 454.1075 466.1571 511.7108 515.8845 517.2949 538.8782 563.1702 565.8786 580.7433 606.5890 617.8733 642.4170 669.4569 689.1414 699.8655 719.4609 731.8810 761.4375 780.1278 798.7837 840.4453 845.4097 862.8927 880.1003 902.6970 933.8791 949.7175 968.8335 977.9728 1021.0785 1022.8163 1023.1688 1042.3061 1045.5474 1052.0723 1069.3894 1112.8892 1143.0043 1169.0628 1185.3084 1202.1296 1209.2903 1254.4471 1276.3451 1288.8631 1293.6202 1320.6608 1324.7453 1362.4584 1368.1206 1390.5285 1395.8501 1407.9383 1410.2610 1413.0925 1451.4700 1455.8828 1466.3801 1467.7677 1484.5417 1513.3558 1550.8703 1561.7451 1575.7768 1585.9298 1588.3202 1634.1597 1654.1800 2976.6010 2987.0620 2987.6665 3054.7303 3073.1533 3087.5115 3123.2975 3130.7164 3151.3638 3152.6409 3159.4758 3171.3861 3173.2190 3184.4111 3508.5422 3661.4985 5.6909 8.7155 6.3324 8.8086 1.0939 4.9391 7.4754 3.0346 6.3151 6.7431 8.1508 8.2099 1.1147 4.5233 5.6299 5.1505 5.0673 4.6404 4.7593 5.2514 5.0985 6.7618 6.6559 3.6142 5.6783 5.8756 2.8270 3.5495 2.2830 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