Gaussian 09 GINC-KIMIK2019 CBGUSER 000259176 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 434.01679999999976 0 1 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41BrBrOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27248.inp" -scrdir="/scratch/" chk=000259176.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259176 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 79 79 16 16 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 1 78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 3 3 0 0 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 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 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 R43 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 24 22 23 12 40 18 41 6 8 13 7 25 26 9 12 11 27 28 10 14 15 17 18 19 16 29 30 31 20 32 16 33 34 21 35 22 23 36 21 37 38 24 24 39 1.8996 1.9075 1.3814 0.9871 1.3665 0.9977 1.5025 1.4998 1.4936 1.5075 1.1156 1.1165 1.4347 1.3869 1.5077 1.1168 1.1149 1.4233 1.434 1.4298 1.4321 1.4184 1.3951 1.4251 1.1032 1.1 1.1012 1.3711 1.093 1.371 1.0907 1.0859 1.3709 1.0891 1.4041 1.4019 1.0988 1.426 1.0896 1.0881 1.3992 1.3932 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 12 18 6 6 8 5 5 5 7 7 25 6 6 9 5 5 5 11 11 27 7 7 10 9 9 15 8 8 18 3 3 7 5 5 5 29 29 30 9 9 20 10 10 16 12 12 15 10 10 21 4 4 11 11 11 23 14 14 21 17 17 20 1 1 18 2 2 19 22 22 23 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 40 41 8 13 13 7 25 26 25 26 26 9 12 12 11 27 28 27 28 28 10 14 14 15 17 17 18 19 19 7 16 16 29 30 31 30 31 31 20 32 32 16 33 33 15 34 34 21 35 35 11 22 22 23 36 36 21 37 37 20 38 38 18 24 24 19 24 24 23 39 39 111.7556 112.9104 111.7597 110.0938 110.5851 111.2986 107.608 112.6447 108.8679 109.9512 106.2527 122.3701 119.6438 117.9761 108.8727 109.4585 113.2546 108.4764 110.701 105.9473 119.4352 122.2731 118.2917 119.9804 119.5684 120.4511 120.4214 121.0995 118.4741 116.6035 120.1647 123.2318 108.811 114.9225 109.1155 108.0338 107.1271 108.5549 120.8877 118.572 120.5322 120.7194 118.7334 120.5472 118.6531 119.7658 121.581 120.6369 118.5378 120.8253 115.4066 123.79 120.8033 120.0498 118.9456 121.0022 120.623 120.7271 118.6495 119.9919 121.1441 118.8638 120.2136 119.5462 120.2401 119.062 119.1181 121.8199 118.6126 120.3376 121.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 40 40 41 41 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 5 5 25 25 26 26 6 6 12 12 6 6 9 9 5 5 27 27 28 28 7 7 14 14 7 7 10 10 9 9 17 17 9 9 15 15 8 8 19 19 8 8 18 18 3 3 7 7 9 9 32 32 10 10 33 33 10 10 35 35 4 4 11 11 11 11 36 36 14 14 37 37 1 1 18 18 2 2 19 19 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 18 18 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 7 16 11 22 7 25 26 7 25 26 11 27 28 11 27 28 29 30 31 29 30 31 9 12 9 12 9 12 10 14 10 14 3 16 3 16 18 19 18 19 18 19 15 17 15 17 20 32 20 32 16 33 16 33 21 35 21 35 4 22 4 22 23 36 23 36 15 34 15 34 21 37 21 37 12 34 12 34 20 38 20 38 1 24 1 24 2 24 2 24 17 38 17 38 23 39 23 39 22 39 22 39 178.5703 -1.4167 -179.9281 0.1432 -63.2832 177.5151 60.7355 173.4094 54.2077 -62.5719 156.9854 38.5621 -79.4065 -79.9859 161.5909 43.6222 -179.0797 59.661 -62.5074 56.9294 -64.3299 173.5017 -61.862 119.3139 56.5853 -122.2389 172.6068 -6.2173 -178.1794 1.9289 0.6634 -179.2283 -1.8858 178.1008 179.2388 -0.7746 133.418 -47.4064 -107.543 71.6327 8.3025 -172.5219 -0.2178 179.9294 179.6781 -0.1747 179.8929 0.9198 0.0001 -178.973 -0.159 179.9255 179.6925 -0.223 0.1651 -179.9532 -179.687 0.1947 -0.7965 179.1344 -179.9935 -0.0626 -179.2629 1.2952 -0.0716 -179.5135 -179.6057 0.3301 0.4082 -179.656 0.1877 -179.5772 179.1408 -0.6241 0.0772 -179.8574 179.9912 0.0566 0.0212 179.8449 -179.8578 -0.0341 -0.0524 -179.9605 -179.9774 0.1145 -179.8831 0.1592 -0.4529 179.5894 -0.1999 179.9724 179.5698 -0.2579 -179.9386 0.0675 -0.0299 179.9763 179.9356 -0.0706 -0.1067 179.8871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 15576 NPrTT= 78340 LenC2= 14007 LenP2D= 44259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 276 RedAO= T EigKep= 3.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00418 0.00459 0.00679 0.00814 0.01435 0.01486 0.01692 0.01703 0.01765 0.01817 0.01933 0.01940 0.01950 0.01952 0.01965 0.02003 0.02029 0.02066 0.02072 0.02084 0.02094 0.02104 0.02107 0.02122 0.02128 0.02145 0.02172 0.02225 0.02236 0.02274 0.02394 0.04851 0.05135 0.06298 0.06393 0.06921 0.07269 0.09724 0.10015 0.13497 0.13651 0.14114 0.15124 0.15960 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16029 0.16040 0.16085 0.16478 0.17708 0.18030 0.18240 0.19163 0.21999 0.22120 0.22323 0.22422 0.22799 0.23338 0.23536 0.23773 0.24410 0.24584 0.24714 0.24870 0.25010 0.25027 0.25078 0.25665 0.26871 0.29706 0.31659 0.31942 0.31967 0.32061 0.32087 0.32248 0.32675 0.33299 0.33510 0.33604 0.33746 0.34176 0.34474 0.34495 0.34752 0.34864 0.34947 0.35072 0.35316 0.36822 0.38550 0.39045 0.39716 0.40663 0.40869 0.41142 0.41763 0.42558 0.43102 0.45465 0.45846 0.46626 0.47173 0.48528 0.48779 0.49163 0.49641 0.49951 0.50418 0.52336 RFO step: Lambda=-2.02514667D-07. 1 2 3 0.00117578 0.00000101 0.00000000 0.00000042 0.00000029 0.00000029 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 R43 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 A71 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 D100 D101 D102 3.72684 3.71422 2.66847 1.86837 2.64121 1.87961 2.82560 2.79756 2.79596 2.87275 2.09361 2.10210 2.72898 2.65386 2.88277 2.09156 2.10615 2.74182 2.71547 2.70718 2.70926 2.68740 2.66846 2.70586 2.08570 2.11306 2.08836 2.64014 2.06641 2.63038 2.07126 2.07520 2.63741 2.07263 2.67808 2.65895 2.06665 2.70395 2.07100 2.06993 2.65991 2.66316 2.06354 1.93059 1.92345 1.97306 1.94313 1.95880 1.98235 1.85689 1.94349 1.90589 1.90169 1.86955 2.12132 2.09733 2.06372 1.96253 1.88491 1.96289 1.89446 1.90342 1.85106 2.09532 2.12798 2.05988 2.07869 2.08934 2.11515 2.09296 2.11168 2.07808 2.05608 2.09631 2.13079 1.91547 1.97141 1.91611 1.88601 1.88558 1.88703 2.11176 2.07239 2.09860 2.10595 2.07971 2.09753 2.09189 2.08923 2.10207 2.10874 2.07208 2.10236 2.05151 2.15229 2.07938 2.09980 2.04861 2.13477 2.10736 2.09151 2.08427 2.08925 2.10252 2.09140 2.06433 2.08400 2.13485 2.08571 2.07145 2.12603 2.04817 2.11186 2.12315 -3.13817 0.00175 -3.11867 0.02689 -1.08520 3.10080 1.06947 2.97418 0.87699 -1.15433 2.73968 0.64989 -1.38661 -1.32796 2.86543 0.82893 -3.07870 1.09877 -1.00868 0.97297 -1.13274 3.04299 -1.18052 2.00510 0.88870 -2.20886 2.92532 -0.17224 -3.09227 0.04603 0.00611 -3.13877 -0.04765 3.09564 3.13653 -0.00336 2.72632 -0.44813 -1.47262 1.63610 0.53665 -2.63780 -0.00503 3.13212 3.13972 -0.00631 -3.12880 0.04430 0.00957 -3.10052 0.00106 -3.14097 -3.13603 0.00513 -0.00017 -3.14148 3.13690 -0.00441 -0.01701 3.12079 -3.12637 0.01143 -3.11987 0.02566 -0.01087 3.13466 -3.14042 0.00229 -0.00057 -3.14105 -0.00635 -3.13802 3.10327 -0.02840 0.00174 -3.14097 -3.13941 0.00106 0.00362 3.13997 -3.13826 -0.00191 -0.00972 3.13215 3.13590 -0.00542 -3.13678 0.00410 0.00067 3.14155 -0.00041 -3.13679 3.13131 -0.00508 3.14051 -0.00122 -0.00137 3.14009 -3.14022 0.00151 0.00207 -3.13938 0.00005 0.00001 0.00008 0.00004 0.00009 0.00009 0.00009 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00005 0.00000 -0.00007 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00007 -0.00002 -0.00001 0.00003 -0.00006 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 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0.00046 -0.00015 0.00000 -0.00013 0.00002 0.00004 0.00002 0.00002 0.00001 0.00000 -0.00013 0.00000 -0.00014 0.00008 -0.00017 0.00008 -0.00016 0.00010 0.00005 -0.00011 -0.00016 -0.00016 -0.00019 -0.00024 -0.00026 0.00016 0.00021 0.00001 0.00006 0.00020 0.00009 0.00021 0.00010 -0.00006 -0.00012 0.00008 0.00002 -0.00022 0.00010 0.00003 0.00035 -0.00014 -0.00003 -0.00011 -0.00001 0.00009 -0.00010 0.00015 -0.00004 0.00011 0.00030 -0.00021 -0.00002 0.00037 0.00011 0.00018 0.00007 0.00021 0.00017 0.00028 0.00005 0.00001 0.00012 -0.00008 -0.00005 -0.00001 0.00003 -0.00004 0.00007 -0.00002 0.00011 -0.00004 -0.00005 -0.00011 -0.00005 0.00015 -0.00014 -0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00015 -0.00010 0.00000 -0.00015 -0.00002 -0.00002 -0.00006 0.00005 -0.00007 0.00002 -0.00017 -0.00035 -0.00004 0.00004 -0.00001 -0.00007 0.00001 -0.00022 0.00025 0.00002 -0.00010 0.00013 -0.00003 -0.00004 -0.00009 0.00011 -0.00036 0.00029 0.00007 0.00002 -0.00003 0.00001 -0.00008 -0.00008 0.00016 0.00012 -0.00008 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00016 -0.00010 -0.00004 0.00011 -0.00012 0.00002 -0.00002 -0.00001 0.00007 0.00011 -0.00018 -0.00001 0.00018 -0.00017 0.00004 0.00012 -0.00017 0.00011 -0.00002 -0.00010 -0.00003 -0.00007 0.00010 -0.00005 -0.00010 0.00015 0.00004 -0.00019 0.00014 -0.00015 -0.00016 0.00031 -0.00008 -0.00007 0.00015 -0.00029 0.00008 0.00021 -0.00025 -0.00046 -0.00033 -0.00026 -0.00168 -0.00136 -0.00134 -0.00142 -0.00109 -0.00108 0.00010 0.00063 0.00054 -0.00020 0.00033 0.00024 0.00010 0.00005 0.00016 0.00057 0.00052 0.00064 0.00060 0.00048 0.00035 0.00024 0.00039 0.00028 -0.00007 0.00029 0.00004 0.00040 -0.00010 0.00012 -0.00021 0.00001 0.00063 0.00036 0.00025 -0.00001 0.00029 0.00003 0.00003 0.00000 -0.00032 -0.00035 0.00009 0.00015 0.00045 0.00051 -0.00014 0.00002 -0.00012 0.00004 0.00000 -0.00002 -0.00002 -0.00005 -0.00027 -0.00034 -0.00001 -0.00008 0.00032 0.00058 0.00006 0.00032 0.00010 0.00003 -0.00013 -0.00019 -0.00020 -0.00025 -0.00027 -0.00031 0.00019 0.00026 0.00003 0.00010 0.00025 0.00014 0.00028 0.00016 -0.00007 -0.00016 0.00000 -0.00009 -0.00020 0.00012 -0.00048 -0.00015 -0.00016 -0.00004 -0.00011 0.00001 0.00017 -0.00010 0.00026 -0.00001 0.00004 0.00032 -0.00028 0.00000 3.72721 3.71433 2.66865 1.86844 2.64142 1.87978 2.82588 2.79761 2.79598 2.87287 2.09354 2.10206 2.72896 2.65388 2.88273 2.09163 2.10613 2.74193 2.71543 2.70713 2.70915 2.68735 2.66861 2.70572 2.08566 2.11306 2.08835 2.64016 2.06639 2.63037 2.07125 2.07517 2.63744 2.07260 2.67793 2.65885 2.06664 2.70379 2.07098 2.06991 2.65985 2.66322 2.06347 1.93061 1.92328 1.97271 1.94309 1.95885 1.98234 1.85682 1.94350 1.90567 1.90194 1.86956 2.12122 2.09746 2.06370 1.96249 1.88481 1.96300 1.89410 1.90371 1.85113 2.09534 2.12796 2.05989 2.07861 2.08926 2.11531 2.09308 2.11160 2.07804 2.05607 2.09628 2.13083 1.91547 1.97157 1.91601 1.88597 1.88569 1.88691 2.11178 2.07238 2.09859 2.10602 2.07982 2.09735 2.09187 2.08941 2.10190 2.10879 2.07221 2.10219 2.05162 2.15227 2.07929 2.09977 2.04854 2.13487 2.10732 2.09141 2.08441 2.08930 2.10233 2.09155 2.06419 2.08383 2.13516 2.08563 2.07138 2.12617 2.04788 2.11194 2.12336 -3.13842 0.00129 -3.11900 0.02663 -1.08688 3.09944 1.06813 2.97277 0.87590 -1.15541 2.73979 0.65052 -1.38607 -1.32816 2.86575 0.82916 -3.07860 1.09882 -1.00852 0.97354 -1.13222 3.04363 -1.17993 2.00558 0.88905 -2.20862 2.92572 -0.17196 -3.09235 0.04632 0.00615 -3.13837 -0.04775 3.09576 3.13632 -0.00335 2.72695 -0.44777 -1.47238 1.63609 0.53695 -2.63777 -0.00501 3.13213 3.13940 -0.00665 -3.12871 0.04445 0.01001 -3.10001 0.00091 -3.14095 -3.13615 0.00516 -0.00017 -3.14150 3.13688 -0.00446 -0.01728 3.12045 -3.12638 0.01135 -3.11956 0.02624 -0.01081 3.13499 -3.14033 0.00232 -0.00070 -3.14124 -0.00655 -3.13827 3.10301 -0.02871 0.00193 -3.14072 -3.13938 0.00115 0.00387 3.14011 -3.13798 -0.00175 -0.00979 3.13199 3.13589 -0.00550 -3.13699 0.00422 0.00019 3.14140 -0.00056 -3.13683 3.13120 -0.00507 3.14069 -0.00132 -0.00110 3.14008 -3.14018 0.00183 0.00179 -3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000023 0.005287 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477096e-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 R43 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 24 22 23 12 40 18 41 6 8 13 7 25 26 9 12 11 27 28 10 14 15 17 18 19 16 29 30 31 20 32 16 33 34 21 35 22 23 36 21 37 38 24 24 39 1.9722 1.9655 1.4121 0.9887 1.3977 0.9946 1.4952 1.4804 1.4796 1.5202 1.1079 1.1124 1.4441 1.4044 1.5255 1.1068 1.1145 1.4509 1.437 1.4326 1.4337 1.4221 1.4121 1.4319 1.1037 1.1182 1.1051 1.3971 1.0935 1.3919 1.0961 1.0982 1.3957 1.0968 1.4172 1.4071 1.0936 1.4309 1.0959 1.0954 1.4076 1.4093 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A71 12 18 6 6 8 5 5 5 7 7 25 6 6 9 5 5 5 11 11 27 7 7 10 9 9 15 8 8 18 3 3 7 5 5 5 29 29 30 9 9 20 10 10 16 12 12 15 10 10 21 4 4 11 11 11 23 14 14 21 17 17 20 1 1 18 2 2 19 22 22 23 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 40 41 8 13 13 7 25 26 25 26 26 9 12 12 11 27 28 27 28 28 10 14 14 15 17 17 18 19 19 7 16 16 29 30 31 30 31 31 20 32 32 16 33 33 15 34 34 21 35 35 11 22 22 23 36 36 21 37 37 20 38 38 18 24 24 19 24 24 23 39 39 110.6148 110.2058 113.0483 111.3329 112.2313 113.5802 106.392 111.354 109.1995 108.9586 107.1172 121.5426 120.1682 118.2427 112.4449 107.9972 112.4651 108.5447 109.058 106.0578 120.053 121.9245 118.0223 119.1001 119.7105 121.189 119.9178 120.9906 119.0653 117.8048 120.1099 122.0852 109.7486 112.9534 109.7853 108.0607 108.0359 108.1188 120.9947 118.7395 120.2411 120.6619 119.1586 120.1795 119.8562 119.7039 120.4398 120.8222 118.7216 120.4562 117.5429 123.3169 119.1399 120.3096 117.3769 122.3131 120.7431 119.8349 119.4196 119.7053 120.4655 119.8285 118.2777 119.4042 122.3182 119.5023 118.6854 121.8123 117.3515 121.0009 121.6476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D99 D100 D101 40 40 41 41 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 5 5 25 25 26 26 6 6 12 12 6 6 9 9 5 5 27 27 28 28 7 7 14 14 7 7 10 10 9 9 17 17 9 9 15 15 8 8 19 19 8 8 18 18 3 3 7 7 9 9 32 32 10 10 33 33 10 10 35 35 4 4 11 11 11 11 36 36 14 14 37 37 1 1 18 18 2 2 19 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 18 18 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 7 16 11 22 7 25 26 7 25 26 11 27 28 11 27 28 29 30 31 29 30 31 9 12 9 12 9 12 10 14 10 14 3 16 3 16 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-0.0699 -0.0782 179.9138 -179.9214 0.0866 0.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 434.01679999999976 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41BrBrOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698996 0.000000 8.804439 8.421783 0.000000 3.160813 6.045063 5.844864 0.000000 6.447562 5.504078 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6.168447 5.218321 6.192485 2.329794 3.139036 4.211307 3.721583 1.787377 1.800054 0.000000 8.416152 5.270825 5.057901 6.450385 2.591533 2.618091 2.739849 3.753625 2.184416 3.465060 4.256455 4.131859 3.340443 1.093497 4.664190 4.929318 3.929730 5.675893 3.763447 2.164829 3.450383 6.475512 4.911454 6.189064 2.310390 3.715442 3.880752 4.684780 3.830783 4.289841 3.044143 0.000000 10.284539 8.914040 4.622547 8.128000 6.277614 5.485795 3.966901 6.300917 3.477232 2.187170 7.056710 3.441839 7.695506 4.659849 1.096063 2.161658 2.722414 7.937348 7.209844 4.906073 4.112937 8.840366 8.199007 8.985727 5.932082 5.916666 5.334121 6.985880 8.346026 8.167085 7.911719 5.616471 0.000000 9.677078 9.525785 2.697738 7.051840 5.683194 4.729241 3.464789 5.479449 3.946902 3.453216 6.569014 2.194204 7.006770 5.383116 2.166162 1.098151 4.660313 7.271804 7.188198 6.190002 5.894119 8.425012 8.348555 8.936678 5.415154 4.686654 4.480645 5.794022 7.768040 7.146869 7.408372 6.009747 2.499299 0.000000 10.669832 7.932797 6.290533 8.949826 6.580340 6.048245 4.688540 6.890486 3.481220 2.183956 7.319938 4.898495 7.899289 3.933428 2.715458 4.102178 1.096787 8.373504 6.984228 3.444937 2.168547 9.026728 7.772849 8.780986 6.207623 6.830966 6.145460 7.826081 8.403270 8.643470 7.901663 5.026429 2.479181 4.809722 0.000000 5.863313 3.062251 5.799390 4.556640 2.487035 3.692882 4.015769 2.721503 3.833496 4.898957 2.147151 5.142321 3.104572 3.233460 5.868107 5.974160 5.365024 3.419485 1.093622 3.913278 4.959233 3.891542 2.195657 3.461199 4.027498 4.585573 3.187372 3.714425 2.805835 4.117232 3.486732 2.737994 6.766418 6.930995 6.337593 0.000000 9.715519 5.274679 7.087801 8.310222 4.967956 5.028348 4.678846 5.889776 3.458020 3.935189 5.986270 5.889541 5.672786 2.162505 5.367731 6.188320 3.431461 7.314708 5.059151 1.095927 2.188372 7.772318 5.736363 7.108956 4.676146 6.123941 5.856900 6.935099 5.915882 6.699850 5.275374 2.493211 5.983890 7.269059 4.344677 4.035752 0.000000 10.763443 6.729318 7.576947 9.399805 6.561481 6.345733 5.407812 7.173330 3.963801 3.456079 7.320521 6.188167 7.608158 3.444172 4.661668 5.890894 2.167458 8.512796 6.548903 2.192345 1.095359 8.952635 7.140889 8.358606 6.211939 7.354273 6.762906 8.236680 7.938496 8.553141 7.382391 4.347112 4.818155 6.820132 2.506964 5.710974 2.514035 0.000000 3.040561 3.031671 8.954803 4.655461 6.209662 7.599032 7.860574 5.479902 7.801234 8.496517 3.954631 8.576627 6.452885 7.429217 9.168145 9.207601 8.806920 3.463014 3.454953 7.791037 8.486396 2.181043 2.189386 1.091978 8.177081 8.182474 5.911708 5.941138 5.596675 7.091559 7.143528 7.096670 9.845379 9.910747 9.512253 4.373907 7.780251 8.971345 0.000000 8.946921 9.517450 0.988700 5.945660 4.775660 3.813106 3.245315 4.501240 4.431811 4.688383 5.854287 1.988629 5.821507 5.730460 3.882601 2.498234 6.103147 6.454079 6.787902 6.898465 7.064818 7.792505 8.061193 8.534791 4.621807 3.267058 3.747157 4.407490 6.647083 5.635366 6.344653 5.957527 4.599359 2.303212 6.569216 6.649564 7.864820 8.116938 9.585546 0.000000 2.538661 6.611453 6.347227 0.994648 5.208334 6.218928 6.596919 3.821553 7.345586 8.097046 3.250991 6.686595 5.550677 7.717064 8.144018 7.491609 9.067906 1.975632 4.415917 8.713249 9.351182 2.532235 4.669135 3.933633 7.166806 6.159955 4.089373 3.394506 5.163526 5.491915 6.641056 7.398564 8.910626 7.815259 9.756252 5.359414 9.178853 10.223200 4.650839 6.723369 0.000000 0.1970673 0.0919967 0.0724866 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= 269 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15576 NPrTT= 78340 LenC2= 13917 LenP2D= 43641. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 276 RedAO= T EigKep= 3.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -964.558310265617 -964.630273137253 -0.071962871637 -964.853136328257 -0.222863191003 -964.868865186470 -0.015728858213 -964.914503745223 -0.045638558753 -964.916863347042 -0.002359601820 -964.917090467685 -0.000227120643 -964.917137740662 -0.000047272977 -964.917143019206 -0.000005278544 -964.917143290234 -0.000000271028 -964.917143317907 -0.000000027673 -964.917143321364 -0.000000003457 -964.917143321668 -0.000000000304 -964.917143321758 -0.000000000090 -964.917143321751 0.000000000006 -964.917143322 15 9.432535362452e+02 -6.077070213108e+03 2.249005622374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509951. IVT= 250472 IEndB= 250472 NGot= 939524096 MDV= 208640974 LenX= 208640974 LenY= 208564357 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.31999650e-01 1.31608139e+00 1.30329649e-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 41 35 35 8 8 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 1 0.022729167 0.006881762 0.003027308 -0.006701728 -0.019724773 0.004180488 0.006995090 0.022543018 -0.005456363 0.015489957 0.026582578 -0.003503612 0.001241424 0.015058914 -0.006974985 -0.000013744 -0.003213814 -0.006429049 0.000074338 -0.005815886 -0.002827416 -0.007150442 0.001754908 0.000463163 0.007169436 0.000624878 -0.010207058 -0.009519333 -0.002589329 0.013452527 0.008900563 0.003181692 0.002064538 -0.005188406 -0.000281601 0.005279106 -0.001725617 -0.014621104 0.007480589 0.008593114 0.014533026 -0.011677900 -0.006723787 -0.012948979 0.006242161 0.005575882 0.005889544 -0.006310426 -0.003797297 0.014512013 0.007199083 -0.008252324 -0.004545210 0.000260772 -0.011803358 -0.006973419 -0.000253766 -0.006250211 -0.016038615 0.004546886 0.002681593 -0.016291773 -0.005845198 -0.015344007 -0.006802695 -0.001706901 -0.003342992 0.007185032 -0.002874862 0.010724878 -0.007257694 0.004558625 0.004001594 -0.000529564 0.002626171 0.001048979 -0.003534919 0.001853557 0.000543563 -0.002992245 -0.006625359 -0.001621304 -0.003259654 -0.001314503 0.001082222 -0.000047340 0.000282709 0.000558956 0.010074119 -0.000775242 -0.002127606 -0.000347276 -0.002025670 0.000677736 0.000433393 0.000467406 -0.002198956 -0.000288173 0.002929843 -0.002096151 0.006555707 0.004061952 -0.003133532 -0.000120711 0.004114881 0.003907470 0.001418422 -0.000066820 0.001521415 -0.003044943 -0.002704953 -0.002210741 -0.003954460 0.002509713 -0.000372270 0.000177887 -0.000138758 0.000037243 0.000683540 0.000443404 -0.003980817 -0.002866252 -0.000326041 0.026582578 0.007416164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.928161301045 -964.928578510498 -0.000417209453 -964.928559096893 0.000019413605 -964.928584214624 -0.000025117730 -964.928584632177 -0.000000417554 -964.928584797121 -0.000000164944 -964.928584804352 -0.000000007231 -964.928584805077 -0.000000000724 -964.928584805235 -0.000000000158 -964.928584805228 0.000000000007 -964.928584805 10 9.424343962823e+02 -6.013808476511e+03 2.217706057049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509951. IVT= 250472 IEndB= 250472 NGot= 939524096 MDV= 208640974 LenX= 208640974 LenY= 208564357 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= 38226 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 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 V -18.806045 -18.799813 -13.994738 -9.987318 -9.974647 -9.972947 -9.964048 -9.933045 -9.929879 -9.923661 -9.922233 -9.918547 -9.918065 -9.916698 -9.915923 -9.915601 -9.914344 -9.910636 -9.905649 -9.904444 -9.903786 -9.899385 -0.987588 -0.976911 -0.843101 -0.813236 -0.795314 -0.774406 -0.748420 -0.746047 -0.715626 -0.700923 -0.671648 -0.669902 -0.663693 -0.639328 -0.627271 -0.579248 -0.571432 -0.564445 -0.555910 -0.532382 -0.511507 -0.506123 -0.501591 -0.463487 -0.460200 -0.452696 -0.431043 -0.427086 -0.422311 -0.414136 -0.403568 -0.394234 -0.391876 -0.384278 -0.379738 -0.376411 -0.369336 -0.364581 -0.358763 -0.351350 -0.345744 -0.337610 -0.331123 -0.329018 -0.327247 -0.325124 -0.322792 -0.313052 -0.309950 -0.302310 -0.294168 -0.286976 -0.280179 -0.274135 -0.255526 -0.253104 -0.247858 -0.229900 -0.213843 -0.202737 -0.187691 -0.167163 -0.073627 -0.072621 -0.054856 -0.042557 -0.037956 -0.036309 -0.010592 0.017685 0.024683 0.038695 0.039978 0.045491 0.047685 0.058167 0.060153 0.076756 0.082480 0.087342 0.091211 0.107948 0.109566 0.115251 0.123615 0.125912 0.130942 0.136619 0.140768 0.142914 0.146270 0.155669 0.160339 0.164816 0.171056 0.172375 0.184245 0.187286 0.191900 0.195273 0.204329 0.207641 0.218589 0.219597 0.224635 0.236912 0.238137 0.244033 0.245184 0.253921 0.264797 0.269230 0.277191 0.280146 0.290042 0.296401 0.299772 0.308868 0.313271 0.316948 0.326386 0.330734 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0.02219 0.03242 -0.01983 0.03105 -0.02722 -0.01455 -0.01909 0.02107 0.04365 0.01367 0.00580 0.07811 -0.04926 0.02037 0.03586 -0.02409 -0.00011 0.02965 0.00148 -0.02892 -0.00890 0.04188 -0.01247 -0.00895 0.01229 0.07628 -0.00060 -0.01974 -0.01750 0.01052 0.01404 -0.02581 0.05572 -0.02878 0.04908 -0.01705 -0.01206 0.01257 -0.01748 0.01551 -0.02026 0.00545 0.01148 0.01407 0.02516 -0.00385 0.00195 0.00186 0.01500 -0.02121 0.03274 0.02391 0.04120 0.02698 0.01379 0.03132 -0.02076 0.03536 -0.01959 -0.00109 -0.00845 -0.02779 -0.03191 0.01195 -0.00798 -0.00841 0.01773 -0.00736 0.04907 0.02673 0.04648 -0.02028 0.05366 0.02166 -0.01081 0.00374 -0.00031 -0.00765 -0.01920 0.07083 0.14704 -0.10986 -0.01116 0.05147 -0.04516 0.06322 -0.00105 0.05909 -0.04517 0.06799 0.00958 0.02432 -0.03032 -0.07336 -0.00628 -0.01736 0.00731 -0.06345 -0.00379 -0.24110 -0.22479 0.06618 -0.07792 0.06662 0.12340 -0.14246 -0.07399 0.15142 -0.11568 -0.56312 -0.11065 0.08037 0.22154 0.05743 0.02525 -0.43085 -0.16141 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-0.05040 0.04925 -0.06031 0.00373 0.01208 0.01797 0.00819 -0.00517 0.02497 0.05637 -0.00936 -0.00586 0.00050 0.05724 0.00112 -0.00274 0.01197 0.00267 0.00323 -0.00068 -0.00455 -0.00049 -0.02230 0.00488 0.00077 0.01818 -0.00385 -0.01071 -0.06026 -0.01915 0.68318 -0.06148 0.39458 0.20735 0.16308 -0.10889 0.04607 -0.04301 1.01727 -0.02118 -0.22006 0.12985 0.31947 -0.20371 0.30311 -0.25702 -0.12230 -0.21542 0.11770 0.33751 0.01319 -0.03771 0.56516 -0.31875 0.05523 0.42467 -0.08593 -0.03542 0.36333 -0.18057 -0.21133 0.13776 0.18893 -0.04301 0.10307 0.19474 0.46670 -0.18868 -0.10835 -0.00061 -0.01383 -0.03480 -0.12387 0.11395 -0.11286 0.37237 -0.06633 -0.00287 0.05783 -0.13046 0.04764 -0.15340 -0.00709 0.07260 -0.02030 0.03991 0.01410 0.00065 0.00663 0.07802 -0.11680 0.11598 0.04834 -0.13090 0.05371 -0.20632 0.02081 0.35854 -0.24417 -0.04596 0.15568 0.07070 0.23412 -0.25984 0.09886 0.09933 -0.12675 -0.46152 0.22227 -0.21042 0.15991 0.16923 0.05853 -0.10894 0.10612 -0.03230 -0.03510 -0.10192 0.02853 -0.16009 0.16630 0.21565 -0.00793 -0.08645 -0.00109 -0.34172 0.23412 0.11737 0.07271 -0.18578 -0.03761 0.00154 0.05888 -0.06153 -0.22335 0.01466 -0.08330 -0.04446 0.18753 0.09867 0.44943 0.33370 -0.14383 0.41683 -0.19977 -0.20781 0.50583 0.17996 -0.34691 0.26391 1.68750 -0.06837 -0.08463 -0.58045 -0.26906 0.00955 0.20097 0.30522 -0.24377 -0.52532 -0.16289 -0.35322 0.02208 0.25126 -0.14087 0.17581 0.14955 0.15035 -0.68363 0.01230 0.22138 -0.75681 0.28116 -0.27546 0.01431 0.20068 0.13406 0.18625 0.02474 -0.03626 0.12549 -0.23409 0.28883 0.13906 0.03591 0.14867 0.01352 -0.03066 -0.00383 0.36880 0.11014 -0.48526 -0.53119 0.00546 -0.01122 -0.00034 -0.02858 -0.03556 0.03334 0.00732 -0.00770 -0.00113 -0.04501 0.03148 0.00039 0.01482 -0.02832 0.02619 -0.00164 -0.00329 -0.03529 -0.00759 -0.00861 -0.00852 0.00080 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 41 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|41 H 1S|2S 1.21511 0.78830 1.04970 1.31230 1.29573 0.27993 0.49712 0.49704 0.01287 0.01682 0.01890 1.21399 0.78729 1.35382 0.94463 1.36100 0.53055 0.19167 0.55583 0.02844 0.01079 0.02386 1.13230 0.85945 0.94654 0.90060 1.25812 0.98218 1.21518 0.48963 0.21803 0.44009 1.13229 0.85944 0.94739 0.90239 1.14032 1.04353 1.27423 0.32319 0.30448 0.48247 1.15941 0.83089 0.82991 0.75443 0.90582 1.17553 0.92266 0.08525 0.37808 0.08889 1.17428 0.81410 0.72449 0.70828 0.81219 0.93431 0.90231 0.06070 0.26915 0.14702 1.17430 0.81383 0.74619 0.40629 0.84281 0.90073 0.86385 0.13271 -0.10185 -0.00877 1.17427 0.81411 0.72648 0.68982 0.88125 0.89688 0.87765 0.11009 0.13411 0.13054 1.17436 0.81372 0.75140 0.50420 0.81890 0.91720 0.86432 0.07316 -0.04722 -0.07448 1.17433 0.81381 0.75261 0.44701 0.83039 0.91746 0.86696 0.00392 -0.06622 -0.16841 1.17438 0.81389 0.75658 0.40136 0.86789 0.91530 0.80454 -0.10400 -0.13794 0.16605 1.17445 0.81385 0.76893 0.38243 0.82963 0.81243 0.88692 0.13397 -0.00159 0.07916 1.17428 0.81431 0.73318 0.69659 0.92007 0.93756 0.82140 0.20216 0.22225 0.11199 1.17436 0.81395 0.75290 0.56474 0.83190 0.90648 0.87943 0.20168 0.01773 0.23257 1.17438 0.81397 0.75270 0.56613 0.82128 0.91296 0.87693 0.22443 0.12909 0.18547 1.17432 0.81409 0.74319 0.54828 0.83729 0.93329 0.86496 0.19459 0.18094 0.13017 1.17438 0.81399 0.75202 0.55934 0.82128 0.91418 0.87717 0.22279 0.09523 0.21448 1.17438 0.81387 0.76539 0.35082 0.92249 0.76862 0.85805 -0.03387 0.03713 0.13925 1.17435 0.81389 0.75224 0.55816 0.92168 0.90142 0.80180 0.16871 -0.02722 0.19169 1.17441 0.81409 0.75402 0.53737 0.80892 0.93605 0.85945 0.14591 0.13155 0.09301 1.17440 0.81415 0.75306 0.53611 0.81696 0.93157 0.85991 0.17630 0.10358 0.08345 1.17446 0.81395 0.73457 0.72066 0.76953 0.92214 0.85179 0.03798 0.12504 0.23662 1.17449 0.81397 0.74099 0.69865 0.91257 0.76329 0.85819 0.08176 -0.03358 0.23182 1.17436 0.81404 0.75429 0.52142 0.90095 0.90623 0.81858 0.07633 0.04012 0.18609 0.51352 0.26771 0.51090 0.23351 0.50984 0.23040 0.50816 0.25601 0.51297 0.24210 0.50904 0.29224 0.51364 0.26392 0.51504 0.21429 0.51536 0.24530 0.51333 0.27029 0.51637 0.24423 0.50529 0.19890 0.51598 0.25801 0.51607 0.25541 0.50886 0.22013 0.48416 0.15718 0.47405 0.17035 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 41 Br Br O O 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 H 0.016182 -0.001878 -0.442103 -0.409729 -0.130872 -0.546831 0.229903 -0.435204 0.204432 0.428142 0.341939 0.119823 -0.633779 -0.375740 -0.457333 -0.421119 -0.444852 0.203869 -0.256717 -0.254788 -0.249502 -0.386727 -0.242147 -0.192417 0.218772 0.255587 0.259761 0.235836 0.244934 0.198722 0.222434 0.270672 0.239341 0.216384 0.239403 0.295811 0.226006 0.228518 0.271005 0.358664 0.355599 0.00000 -5.19991426e-01 1.20562000e+00 2.26105343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3217 3.0644 0.5747 3.3864 -152.7794 -147.9860 -153.3726 1.9819 -5.9112 6.4364 -1.4000 3.3933 -1.9933 1.9819 -5.9112 6.4364 -190.0377 189.0850 -63.7738 -122.2213 70.6893 42.9606 -92.8119 49.0321 10.3216 -9.3536 -9733.8202 -3578.7478 -1582.5068 672.4613 -332.9591 506.7466 219.2511 -330.0655 126.2039 -2122.2274 -1825.2294 -930.8899 62.7074 -124.5818 189.2467 0 -964.9285848 6.855E-9 4.381E-5 -1.0408884,2.5228469,-1.4819585,1.473469,-4.3947996,4.785308 C01 [X(C19H17Br2N1O2)] -0.5199914 1.20562 0.2261053 @ 0.000042987 0.000014157 0.000017226 -0.000006994 -0.000008163 0.000002808 0.000041138 0.000037976 -0.000018661 -0.000049425 0.000070130 -0.000035197 0.000061975 -0.000126156 -0.000002578 -0.000045355 0.000087390 -0.000034562 -0.000028648 -0.000013398 0.000010435 0.000031725 0.000043504 -0.000049249 0.000006764 -0.000006047 -0.000049614 -0.000047414 -0.000018809 0.000080436 0.000013119 0.000064102 0.000012009 -0.000088179 -0.000091832 0.000076118 0.000017683 0.000003390 0.000007620 0.000003276 0.000010150 0.000014239 0.000017139 -0.000015014 -0.000037593 0.000044273 0.000043427 -0.000035780 0.000021197 0.000046764 -0.000017603 0.000043144 -0.000116642 0.000028565 -0.000007866 -0.000125197 0.000034516 -0.000038967 -0.000019236 0.000060294 0.000044920 -0.000007619 -0.000067908 -0.000176284 -0.000009809 -0.000097328 -0.000036368 0.000103010 -0.000046438 0.000090665 -0.000052013 0.000071205 -0.000000653 0.000010675 0.000024115 0.000007253 -0.000019000 -0.000010894 -0.000007073 -0.000009783 0.000034072 -0.000021297 0.000000098 0.000001858 -0.000006334 0.000009785 0.000002779 0.000003334 -0.000017486 -0.000017377 -0.000008470 0.000016158 0.000008171 0.000002461 -0.000001047 0.000013314 0.000008614 0.000022290 -0.000004602 -0.000004738 -0.000029472 0.000013087 0.000009853 -0.000021618 -0.000007260 0.000007952 0.000010038 -0.000023936 0.000000837 0.000018576 -0.000010440 -0.000009989 0.000023591 0.000011163 -0.000009152 0.000020652 -0.000013270 -0.000007886 0.000038853 0.000013478 0.000080781 0.000013626 0.000042781 434.01679999999976 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41BrBrOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259176 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 434.01679999999976 0 1 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41BrBrOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27975.inp" -scrdir="/scratch/" chk=000259176-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259176 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 79 79 16 16 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 1 78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 3 3 0 0 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 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 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| 0.000284 0.000068 0.119843 0.026929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.101517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1888.7394321395 276 634 276 84 84 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 41 41 41 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 0 434.01679999999976 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41BrBrOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.828944 0.000000 8.513089 8.738915 0.000000 3.170650 6.175533 5.488540 0.000000 6.682088 5.504609 3.825740 4.230062 0.000000 7.939783 6.749813 2.828416 5.226645 1.495243 0.000000 8.256541 6.943722 2.411701 5.628048 2.522961 1.520193 0.000000 5.465916 5.474408 3.701769 2.830557 1.480406 2.482057 3.037012 0.000000 8.660094 6.444589 3.728192 6.401270 3.219959 2.587150 1.444111 3.834450 0.000000 9.340132 7.170995 4.247443 7.213205 4.572390 3.911901 2.507831 4.930645 1.450907 0.000000 4.259063 4.256340 5.123437 2.411241 2.498637 3.803255 4.226303 1.525495 4.644281 5.631641 0.000000 8.567997 8.006129 1.412094 5.781384 3.567606 2.535539 1.404360 3.638601 2.444803 2.835351 4.907312 0.000000 6.929091 5.773697 4.865507 4.654047 1.479559 2.456513 3.821691 2.457258 4.509941 5.925327 3.132590 4.846042 0.000000 8.736453 5.604469 4.930135 6.778287 3.229662 3.000764 2.518928 4.144581 1.436966 2.475689 4.661946 3.776810 4.248346 0.000000 9.602901 8.225875 3.731741 7.307813 5.208511 4.389878 2.870840 5.303559 2.485786 1.432575 6.149537 2.443803 6.613917 3.784102 0.000000 9.244897 8.599492 2.464334 6.656413 4.813233 3.868225 2.481688 4.768363 2.848923 2.454298 5.840962 1.431878 6.172806 4.284983 1.391936 0.000000 10.017367 7.142887 5.681019 8.218561 5.573056 5.081087 3.814069 5.997468 2.494487 1.433679 6.452529 4.268940 6.852224 2.836677 2.496985 3.767918 0.000000 2.923343 4.778702 5.862908 1.397667 3.783881 5.018145 5.403447 2.552166 5.907762 6.763048 1.422109 5.845589 4.229374 6.035817 7.106476 6.698266 7.594211 0.000000 4.770236 2.926899 6.000745 3.701988 2.879564 4.224929 4.564179 2.557232 4.568777 5.543415 1.412087 5.501811 3.423634 4.195220 6.341738 6.328151 6.082695 2.442851 0.000000 9.450116 5.595628 6.173028 7.822124 4.524558 4.397377 3.794590 5.352929 2.466661 2.839316 5.617908 4.911098 5.460648 1.397102 4.271836 5.116557 2.444263 6.944179 4.889669 0.000000 10.074309 6.419804 6.497285 8.494885 5.561783 5.280113 4.312498 6.180549 2.868535 2.460435 6.454236 5.117752 6.667339 2.458268 3.772518 4.914678 1.395657 7.681278 5.808231 1.430867 0.000000 1.972157 4.224206 7.217487 2.477456 4.918716 6.242829 6.573733 3.848036 6.869854 7.645333 2.448170 7.087312 5.251738 6.824795 8.083051 7.832354 8.288091 1.417178 2.798233 7.533956 8.244597 0.000000 4.237970 1.965480 7.322471 4.210237 4.269815 5.629925 5.908862 3.849226 5.773079 6.603977 2.445248 6.805376 4.635050 5.291106 7.425343 7.517784 6.948773 2.813232 1.407053 5.726140 6.561759 2.406263 0.000000 2.931967 2.916903 7.884276 3.766405 5.148266 6.531299 6.820008 4.387947 6.844811 7.605653 2.862667 7.533393 5.452346 6.541595 8.253574 8.224132 8.028759 2.474373 2.460986 7.034241 7.775097 1.407564 1.409285 0.000000 8.771614 6.982675 3.661855 6.177530 2.097181 1.107893 2.155492 3.402758 2.820536 4.191554 4.569380 3.285073 2.580705 2.862830 4.858575 4.509406 5.194991 5.860835 4.746805 4.182383 5.198613 7.004037 6.111919 7.143290 0.000000 8.141953 7.638112 2.308732 5.199902 2.164358 1.112385 2.155730 2.778906 3.479201 4.653821 4.260612 2.599691 2.786393 4.076628 4.844922 4.025599 5.935025 5.278943 4.952893 5.468861 6.274341 6.609110 6.350280 7.095704 1.786137 0.000000 5.806075 5.901328 3.046886 3.135187 2.104552 2.548006 2.524752 1.106809 3.333782 4.201249 2.150849 2.841190 3.381219 3.977506 4.381807 3.812238 5.347078 3.009714 3.084823 5.150780 5.748229 4.277832 4.327364 4.841922 3.596173 2.838150 0.000000 5.401042 6.320561 3.683675 2.438406 2.166732 2.939947 3.686103 1.114525 4.719651 5.798131 2.163243 4.030476 2.666809 5.130412 5.993349 5.237973 6.961504 2.674025 3.413892 6.395712 7.221557 4.066668 4.577321 4.870991 3.867633 2.809958 1.774717 0.000000 6.219076 5.058853 5.719672 4.359620 2.123869 3.413183 4.631212 2.678648 5.166892 6.540967 2.783855 5.663521 1.103706 4.758203 7.292735 6.928023 7.359087 3.741087 2.914101 5.830656 7.067085 4.553903 3.913401 4.657582 3.591359 3.797398 3.733126 2.902349 0.000000 7.138492 6.750164 4.732094 4.639647 2.174814 2.783065 4.241303 2.805406 5.186715 6.570507 3.678722 5.030797 1.118183 5.136071 7.077673 6.433590 7.626739 4.533479 4.275268 6.420032 7.570809 5.661682 5.457075 6.084872 2.985401 2.651269 3.703813 2.555872 1.798257 0.000000 7.907509 6.035547 5.362580 5.744236 2.125395 2.688079 4.054264 3.409037 4.558566 6.009075 4.053109 5.216170 1.105112 4.065550 6.833297 6.511361 6.822241 5.236228 4.057647 5.191357 6.491259 6.168447 5.218321 6.192485 2.329794 3.139036 4.211307 3.721583 1.787378 1.800053 0.000000 8.416152 5.270825 5.057901 6.450385 2.591534 2.618091 2.739849 3.753625 2.184416 3.465061 4.256455 4.131859 3.340443 1.093498 4.664190 4.929318 3.929730 5.675893 3.763447 2.164829 3.450383 6.475512 4.911455 6.189065 2.310390 3.715442 3.880753 4.684780 3.830783 4.289840 3.044143 0.000000 10.284539 8.914039 4.622547 8.128000 6.277614 5.485795 3.966901 6.300917 3.477232 2.187169 7.056710 3.441838 7.695505 4.659849 1.096063 2.161657 2.722414 7.937348 7.209844 4.906073 4.112937 8.840366 8.199007 8.985727 5.932082 5.916665 5.334120 6.985880 8.346026 8.167085 7.911719 5.616471 0.000000 9.677078 9.525785 2.697738 7.051840 5.683194 4.729241 3.464789 5.479449 3.946902 3.453215 6.569015 2.194204 7.006770 5.383116 2.166162 1.098151 4.660314 7.271805 7.188198 6.190001 5.894118 8.425012 8.348555 8.936679 5.415154 4.686654 4.480645 5.794022 7.768040 7.146869 7.408372 6.009747 2.499299 0.000000 10.669832 7.932797 6.290533 8.949826 6.580340 6.048244 4.688540 6.890486 3.481219 2.183956 7.319938 4.898494 7.899288 3.933428 2.715458 4.102177 1.096787 8.373505 6.984228 3.444937 2.168548 9.026727 7.772849 8.780986 6.207623 6.830966 6.145459 7.826080 8.403270 8.643470 7.901664 5.026429 2.479181 4.809722 0.000000 5.863314 3.062251 5.799390 4.556640 2.487035 3.692882 4.015770 2.721504 3.833495 4.898957 2.147151 5.142321 3.104571 3.233459 5.868107 5.974160 5.365024 3.419486 1.093623 3.913278 4.959232 3.891542 2.195658 3.461199 4.027497 4.585573 3.187373 3.714426 2.805835 4.117232 3.486732 2.737994 6.766418 6.930996 6.337592 0.000000 9.715519 5.274679 7.087801 8.310222 4.967956 5.028348 4.678847 5.889777 3.458021 3.935189 5.986270 5.889541 5.672786 2.162505 5.367731 6.188321 3.431461 7.314708 5.059152 1.095928 2.188372 7.772318 5.736364 7.108957 4.676146 6.123942 5.856900 6.935099 5.915882 6.699851 5.275375 2.493212 5.983890 7.269059 4.344678 4.035752 0.000000 10.763443 6.729318 7.576947 9.399805 6.561481 6.345733 5.407812 7.173330 3.963801 3.456079 7.320521 6.188166 7.608158 3.444171 4.661668 5.890894 2.167458 8.512796 6.548903 2.192345 1.095359 8.952635 7.140889 8.358607 6.211939 7.354273 6.762906 8.236680 7.938496 8.553141 7.382391 4.347112 4.818155 6.820132 2.506965 5.710974 2.514035 0.000000 3.040561 3.031671 8.954804 4.655461 6.209663 7.599033 7.860574 5.479902 7.801234 8.496518 3.954631 8.576627 6.452884 7.429217 9.168146 9.207601 8.806921 3.463014 3.454953 7.791037 8.486396 2.181043 2.189386 1.091977 8.177081 8.182474 5.911708 5.941138 5.596674 7.091559 7.143528 7.096671 9.845379 9.910748 9.512253 4.373907 7.780251 8.971346 0.000000 8.946921 9.517450 0.988700 5.945660 4.775661 3.813105 3.245315 4.501240 4.431811 4.688383 5.854288 1.988630 5.821507 5.730460 3.882601 2.498234 6.103147 6.454079 6.787903 6.898465 7.064818 7.792505 8.061193 8.534791 4.621807 3.267058 3.747157 4.407490 6.647084 5.635367 6.344653 5.957527 4.599359 2.303211 6.569216 6.649564 7.864820 8.116938 9.585546 0.000000 2.538661 6.611453 6.347228 0.994649 5.208334 6.218927 6.596919 3.821553 7.345585 8.097046 3.250991 6.686595 5.550677 7.717063 8.144018 7.491609 9.067906 1.975631 4.415917 8.713248 9.351182 2.532235 4.669135 3.933633 7.166806 6.159954 4.089373 3.394506 5.163526 5.491916 6.641055 7.398563 8.910625 7.815259 9.756251 5.359414 9.178853 10.223200 4.650839 6.723369 0.000000 C19H17Br2NO2 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 0 434.01679999999976 AuxInfo=1/0/N:13,21,20,17,14,15,16,19,24,8,6,10,11,23,9,7,22,12,18,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:41BrBrOONCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s8;s3s7;s5;s9;s10;s12s15;s10;s4s11;s11;s14;s17s20;s1s18;s2s19;s22s23;s6;s6;s8;s8;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1970673 0.0919967 0.0724866 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= 15576 NPrTT= 78340 LenC2= 13917 LenP2D= 43641. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 276 RedAO= T EigKep= 3.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -964.590999319207 -964.295329653714 0.295669665494 -964.558437983142 -0.263108329428 -964.732564552628 -0.174126569487 -964.904387056175 -0.171822503547 -964.921932002236 -0.017544946061 -964.927794813860 -0.005862811624 -964.928417426405 -0.000622612546 -964.928537610211 -0.000120183805 -964.928542392963 -0.000004782753 -964.928543295647 -0.000000902684 -964.928543483926 -0.000000188279 -964.928543509192 -0.000000025265 -964.928543513053 -0.000000003861 -964.928543513552 -0.000000000499 -964.928543513620 -0.000000000068 -964.928543513599 0.000000000020 -964.928543514 17 9.424344392855e+02 -6.013808285514e+03 2.217705870575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510403. IVT= 250924 IEndB= 250924 NGot= 939524096 MDV= 208640522 LenX= 208640522 LenY= 208563905 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523406 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271877. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 125 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 8.69D+02 1.51D+01. AX will form 125 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.62D+02 2.00D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.29D+00 1.70D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.12D-03 3.64D-03. 97 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.43D-07 5.64D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.28D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.33D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.388 -13.743 327.694 10.479 1.713 184.186 398.009 -19.182 715.089 29.112 11.785 349.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5459S 2018-02-21T09:23:02.000+01:00 -18.80605 -18.79982 -13.99472 -9.98733 -9.97466 -9.97297 -9.96406 -9.93305 -9.92988 -9.92366 -9.92223 -9.91855 -9.91807 -9.91670 -9.91592 -9.91559 -9.91435 -9.91063 -9.90564 -9.90444 -9.90378 -9.89938 -0.98759 -0.97691 -0.84310 -0.81324 -0.79531 -0.77441 -0.74842 -0.74604 -0.71563 -0.70093 -0.67165 -0.66991 -0.66369 -0.63933 -0.62727 -0.57925 -0.57143 -0.56445 -0.55591 -0.53238 -0.51151 -0.50613 -0.50159 -0.46349 -0.46020 -0.45269 -0.43104 -0.42709 -0.42231 -0.41414 -0.40357 -0.39424 -0.39188 -0.38428 -0.37974 -0.37641 -0.36934 -0.36459 -0.35877 -0.35135 -0.34575 -0.33762 -0.33113 -0.32902 -0.32725 -0.32513 -0.32280 -0.31305 -0.30995 -0.30231 -0.29417 -0.28698 -0.28019 -0.27413 -0.25553 -0.25311 -0.24785 -0.22990 -0.21385 -0.20274 -0.18769 -0.16716 -0.07363 -0.07262 -0.05486 -0.04256 -0.03794 -0.03631 -0.01060 0.01768 0.02468 0.03870 0.04004 0.04549 0.04769 0.05822 0.06027 0.07675 0.08249 0.08736 0.09122 0.10794 0.10957 0.11526 0.12362 0.12592 0.13094 0.13660 0.14077 0.14292 0.14628 0.15566 0.16035 0.16482 0.17106 0.17237 0.18425 0.18726 0.19191 0.19526 0.20433 0.20764 0.21852 0.21960 0.22463 0.23687 0.23813 0.24405 0.24522 0.25394 0.26481 0.26924 0.27718 0.28012 0.29004 0.29639 0.29975 0.30886 0.31328 0.31694 0.32638 0.33072 0.33776 0.34487 0.34878 0.35253 0.35535 0.35905 0.36660 0.37019 0.37183 0.37385 0.37780 0.38299 0.38466 0.38881 0.39037 0.39390 0.39895 0.40674 0.40802 0.41159 0.41577 0.42182 0.42654 0.43212 0.43412 0.43469 0.43932 0.44271 0.45198 0.45639 0.45832 0.46417 0.47487 0.48303 0.48572 0.49393 0.50207 0.51676 0.52871 0.53724 0.54989 0.56018 0.57500 0.58014 0.58172 0.58937 0.59855 0.60939 0.61642 0.63148 0.64701 0.66175 0.68321 0.69612 0.70303 0.71894 0.72207 0.72874 0.73934 0.74954 0.76480 0.77245 0.78728 0.81554 0.83043 0.83791 0.85259 0.87043 0.88448 0.88679 0.89189 0.93466 0.94607 0.95278 0.95936 0.97200 0.98317 0.98938 0.99532 1.01168 1.02192 1.02423 1.03938 1.06723 1.07945 1.09128 1.10795 1.12466 1.14356 1.15446 1.15887 1.17071 1.17961 1.21185 1.23043 1.24933 1.26911 1.28307 1.31197 1.34025 1.38711 1.40363 1.43110 1.47277 1.50577 1.57877 1.72458 1.74369 7.42248 8.18697 22.28414 22.30310 22.47437 22.51632 22.55677 22.57003 22.57251 22.57920 22.60849 22.64278 22.65519 22.67796 22.68164 22.68743 22.70678 22.73682 22.77366 22.78654 22.80716 31.53913 41.51471 41.52145 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 41 Br Br O O 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 H 0.016181 -0.001946 -0.442037 -0.409705 -0.130740 -0.546914 0.229779 -0.435288 0.204624 0.428539 0.342053 0.119350 -0.633741 -0.375778 -0.457447 -0.420677 -0.445000 0.203807 -0.256944 -0.254839 -0.249497 -0.386817 -0.242099 -0.192253 0.218768 0.255581 0.259784 0.235790 0.244917 0.198692 0.222408 0.270611 0.239368 0.216337 0.239438 0.295912 0.226006 0.228497 0.270973 0.358686 0.355619 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 Br Br O O N C C C C C C C C C C C C C C C C C C C 0.016181 -0.001946 -0.083351 -0.054086 -0.130740 -0.072566 0.229779 0.060286 0.204624 0.428539 0.342053 0.119350 0.032277 -0.105166 -0.218078 -0.204340 -0.205562 0.203807 0.038968 -0.028832 -0.021000 -0.386817 -0.242099 0.078720 0.00000 -6.90379934e-01 -1.10292402e+00 -2.87840550e-01 2.56388187e+02 -1.37427260e+01 3.27694391e+02 1.04789486e+01 1.71339421e+00 1.84186137e+02 -8.1107 -4.6929 0.0003 0.0003 0.0005 1.9668 8.1460 15.9307 20.7273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5162 15.9108 20.6796 58.8659 62.5552 84.0300 91.6232 105.5508 118.6638 127.0446 149.5201 195.3722 210.4838 216.2609 226.9803 252.7996 260.4115 290.4629 297.0117 302.7664 326.3905 330.6100 331.7544 350.5975 363.6051 402.4476 428.1706 429.8385 446.4240 487.7877 499.5808 517.6559 531.1199 537.1729 549.6458 556.4124 589.8206 608.5250 654.8014 666.5229 702.8289 711.9714 723.9744 754.3323 782.8683 803.1862 806.2425 826.2120 857.0336 859.3646 867.4520 875.1575 900.2205 925.6149 938.7733 963.9579 978.0051 989.1099 1007.8184 1015.3851 1034.2119 1062.7493 1071.1330 1108.7248 1116.2181 1128.4393 1146.3105 1162.9052 1173.7743 1182.0697 1191.8298 1208.0062 1218.5278 1232.1452 1242.6677 1248.2668 1268.8530 1279.7868 1288.7508 1353.8067 1364.8779 1374.3742 1379.3986 1397.3731 1407.5366 1426.0044 1433.0546 1435.7827 1438.3574 1458.1006 1468.3607 1470.2716 1478.1992 1488.6688 1515.9055 1568.4226 1588.0448 1591.1448 1609.9541 1637.2233 2874.1025 2913.4466 2934.7208 3001.2586 3016.1538 3023.9950 3081.6901 3109.4819 3120.2671 3132.3124 3142.3028 3153.9695 3166.8712 3168.0920 3184.8428 3484.4229 3586.8137 10.2120 7.6850 5.9007 6.6112 6.4742 3.9278 5.5148 6.8841 11.7903 5.2456 4.9860 5.1042 2.6500 3.8537 1.5009 7.8304 3.1609 3.9422 3.8337 4.9268 1.1299 6.7193 4.7479 3.3176 3.1273 2.8605 7.0076 3.0028 1.1121 4.1490 3.8909 4.9978 3.4397 4.4819 4.5366 4.1971 5.0355 4.8623 6.0461 4.7540 5.8293 5.5281 4.8453 1.3434 3.1594 4.1708 1.6876 4.5753 1.3828 4.6740 4.5675 1.7193 3.4256 1.4010 1.3380 1.4117 1.9021 1.3422 2.1947 2.2790 2.0853 3.1083 2.0657 2.1930 1.4203 2.4122 1.4466 1.1789 1.1389 1.6547 1.7670 1.6214 1.8626 1.7757 3.5154 1.6738 1.5258 1.8106 1.4698 1.6755 1.9801 1.7176 4.6139 2.7007 3.0836 3.6023 1.4382 2.8851 2.6710 1.1335 1.1822 1.9639 1.1192 1.0806 3.9113 7.5396 7.5852 7.5198 5.7247 6.7870 1.0551 1.0685 1.0641 1.0952 1.0883 1.0753 1.1005 1.0875 1.0864 1.0896 1.0966 1.0954 1.0926 1.0974 1.0935 1.0648 1.0661 0.0003 0.0011 0.0015 0.0135 0.0149 0.0163 0.0273 0.0452 0.0978 0.0499 0.0657 0.1148 0.0692 0.1062 0.0456 0.2948 0.1263 0.1960 0.1993 0.2661 0.0709 0.4327 0.3079 0.2403 0.2436 0.2730 0.7569 0.3269 0.1306 0.5816 0.5721 0.7891 0.5717 0.7620 0.8075 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