Gaussian 09 GINC-KIMIK2035 CBGUSER 000187102 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.1075999999997 0 1 AuxInfo=1/0/N:14,25,23,12,13,16,17,20,21,22,8,24,9,10,11,15,18,19,1,7,6,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.1/rA:40BrOOOO1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s9;s9;s8;s7s11;s10s12;s10s13;s3s6;s4s5s8;s11;s15;s7s18;s20;s1s21s23;s4;s8;s14;s14;s14;s12;s13;s16;s17;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25004.inp" -scrdir="/scratch/" chk=000187102.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 000187102 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 79 16 16 16 16 14 14 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 78.9183361 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 20 20 21 21 22 23 23 25 25 25 24 8 9 10 18 19 25 19 11 18 15 22 14 19 26 12 13 16 17 15 20 16 30 17 31 27 28 29 21 32 33 22 23 34 24 35 36 24 37 38 39 40 1.9078 1.4501 1.3848 1.4191 1.3633 1.3799 1.4529 1.2011 1.3962 1.331 1.3986 1.3161 1.5163 1.5399 1.1145 1.4123 1.3992 1.404 1.3946 1.4295 1.4279 1.3891 1.0894 1.3986 1.0912 1.0968 1.1 1.1031 1.4276 1.0896 1.0901 1.4652 1.3743 1.0924 1.374 1.0945 1.0969 1.4237 1.0932 1.0945 1.0955 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 19 11 15 2 2 2 14 14 19 2 2 12 3 3 16 6 6 15 9 9 16 9 9 17 8 8 8 27 27 28 7 7 11 10 10 12 10 10 13 3 3 6 4 4 5 11 11 23 15 15 24 7 7 18 20 20 24 1 1 21 4 4 4 38 38 39 2 3 4 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 25 25 25 9 18 25 18 22 14 19 26 19 26 26 12 13 13 16 17 17 15 20 20 16 30 30 17 31 31 27 28 29 28 29 29 11 21 21 12 32 32 13 33 33 6 22 22 5 8 8 23 34 34 24 35 35 18 36 36 24 37 37 21 23 23 38 39 40 39 40 40 119.0946 119.8145 117.352 116.2039 118.0687 103.7554 108.1659 110.1434 110.2372 113.0115 111.1825 111.8503 125.6804 122.4658 114.163 122.1404 123.4129 120.6144 119.6623 119.7234 118.8016 119.5187 121.6796 118.7241 121.694 119.5765 111.8944 110.7938 111.3589 108.216 107.831 106.5253 121.2275 119.0491 119.7234 118.2295 120.2137 121.5556 118.3626 120.8154 120.8196 122.9913 113.3579 123.6508 122.5658 106.721 130.6927 119.6478 118.4742 121.8778 118.6027 118.6076 122.7897 120.2332 120.1166 119.6502 120.0855 120.513 119.4016 119.6665 118.1163 122.2172 108.352 110.3968 102.9561 110.8094 112.035 111.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 18 18 10 10 25 25 19 19 19 18 18 11 11 22 22 15 15 2 2 2 19 19 19 26 26 26 2 2 14 14 26 26 2 2 13 13 2 2 12 12 3 3 17 17 3 3 16 16 6 6 20 20 6 6 15 15 9 9 30 30 9 9 31 31 7 7 11 11 3 3 6 6 11 11 34 34 15 15 35 35 20 20 37 37 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 9 9 10 10 18 18 19 19 25 25 25 11 11 18 18 15 15 22 22 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 14 19 26 12 13 16 17 6 22 5 8 38 39 40 15 20 3 22 11 21 18 36 27 28 29 27 28 29 27 28 29 4 5 4 5 4 5 16 30 16 30 17 31 17 31 12 32 12 32 13 33 13 33 7 21 7 21 23 34 23 34 10 32 10 32 10 33 10 33 24 35 24 35 7 36 7 36 24 37 24 37 1 23 1 23 1 21 1 21 161.2706 -81.6564 40.0407 -171.4218 9.2523 126.5635 -59.3618 1.569 -178.4486 2.4471 -179.0395 77.9317 -43.5806 -163.2574 -0.3374 179.6701 -179.5377 0.4818 0.1554 -179.8793 -0.0263 179.9793 -177.35 -56.4871 61.8853 67.0338 -172.1033 -53.731 -58.0647 62.7982 -178.8295 113.2932 -68.3593 -133.8965 44.4511 -7.7613 170.5863 -179.7486 0.3207 -0.3976 179.6717 179.5502 0.397 0.2918 -178.8615 173.3398 -6.2519 -0.6492 179.7591 -172.9763 7.5813 0.5449 -178.8975 0.0268 -179.9383 -179.9807 0.0542 179.9524 -0.1985 -0.0402 179.8089 0.5496 -179.8644 -179.5212 0.0647 -0.348 179.0944 178.8236 -1.734 -179.9767 0.0417 -0.0108 -179.9925 179.7031 -0.3025 -0.3147 179.6797 -0.0164 179.9406 -179.8602 0.0968 179.9703 -0.0472 -0.0488 179.9336 -179.9552 0.0621 0.0874 -179.8953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 82770 LenC2= 12769 LenP2D= 39623. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 5.37D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00201 0.00496 0.00538 0.00870 0.01504 0.01600 0.01719 0.01745 0.01866 0.01947 0.01955 0.01962 0.01975 0.02007 0.02067 0.02074 0.02095 0.02100 0.02108 0.02124 0.02149 0.02162 0.02169 0.02254 0.02272 0.02652 0.02895 0.03619 0.04178 0.04631 0.05189 0.05771 0.05814 0.06108 0.08175 0.10179 0.10620 0.14525 0.15185 0.15754 0.15957 0.15997 0.16000 0.16002 0.16007 0.16011 0.16043 0.16070 0.16109 0.16192 0.16403 0.17987 0.18293 0.20566 0.21626 0.22118 0.22418 0.23047 0.23218 0.23621 0.24180 0.24635 0.24773 0.24959 0.24999 0.25124 0.25347 0.25575 0.26134 0.27789 0.29124 0.31099 0.32286 0.33308 0.33374 0.33711 0.34032 0.34082 0.34170 0.34229 0.34308 0.34319 0.34458 0.34516 0.34541 0.34678 0.34877 0.34922 0.35874 0.37128 0.37866 0.39301 0.40332 0.40716 0.41148 0.41638 0.42167 0.43916 0.44385 0.44508 0.45414 0.45652 0.45975 0.46427 0.48257 0.48361 0.50322 0.52682 0.57363 0.58918 0.60354 0.94529 0.96362 RFO step: Lambda=-1.34800249D-07. 1 2 3 0.00170350 0.00000217 0.00000000 0.00000084 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.70511 2.78139 2.66315 2.69907 2.60995 2.64297 2.80904 2.35520 2.63300 2.52753 2.64401 2.52329 2.89686 2.91303 2.09067 2.67898 2.67330 2.67577 2.66627 2.73253 2.69486 2.65057 2.06643 2.67511 2.06727 2.08667 2.08350 2.08342 2.69365 2.06684 2.05866 2.74142 2.64479 2.06709 2.63718 2.06508 2.06800 2.69628 2.06658 2.08366 2.08391 2.07582 2.07074 2.22429 2.01763 2.02986 2.03853 1.84451 1.93279 1.92437 1.92145 1.94075 1.89991 2.00187 2.18444 2.09682 1.96569 2.20702 2.11046 2.11447 2.08997 2.07874 2.09192 2.07510 2.11615 2.09785 2.11980 2.06552 1.92979 1.91140 1.91797 1.89863 1.90334 1.90238 2.10946 2.07601 2.09772 2.09128 2.07846 2.11345 2.07804 2.09538 2.10976 2.16110 1.97679 2.14529 2.16060 1.91724 2.20461 2.10067 2.07031 2.11220 2.07369 2.06772 2.14178 2.12876 2.07043 2.08399 2.08756 2.10317 2.09246 2.08765 2.06755 2.12799 1.91845 1.92137 1.83012 1.90702 1.94327 1.94261 2.96568 -1.23710 0.86673 3.13911 -0.01506 3.12595 -0.02268 -0.01094 3.13195 -0.01236 3.09021 1.07978 -1.02174 -3.11294 -0.00115 3.14052 -3.14011 0.00006 -0.00029 3.14122 -0.00081 3.14098 -3.12287 -1.03093 1.05831 1.07242 -3.11882 -1.02958 -1.03468 1.05726 -3.13668 2.30776 -0.87408 -1.94202 1.15932 0.18944 -2.99240 3.12958 -0.01557 -0.00012 3.13791 -3.12657 0.02126 0.00181 -3.13354 3.13651 -0.00362 0.00151 -3.13862 -3.13385 0.00887 0.00017 -3.14029 0.00133 -3.14018 -3.14035 0.00133 3.14054 -0.00183 -0.00097 3.13985 -0.00152 3.13858 -3.13947 0.00063 -0.00183 3.13863 3.13372 -0.00901 3.14080 -0.00046 -0.00088 3.14105 3.14129 -0.00049 0.00098 -3.14080 0.00018 -3.14157 -3.14062 0.00081 -3.14089 0.00007 0.00035 3.14131 3.14125 0.00028 -0.00018 -3.14115 -0.00002 -0.00003 0.00002 -0.00005 -0.00003 0.00005 -0.00006 -0.00003 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00005 0.00001 -0.00004 0.00000 -0.00003 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00012 0.00001 -0.00003 -0.00004 0.00023 -0.00021 -0.00002 0.00002 0.00009 0.00010 0.00001 0.00005 -0.00011 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00005 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00027 -0.00002 -0.00023 -0.00010 -0.00009 0.00005 0.00009 0.00002 -0.00003 0.00007 -0.00020 0.00004 -0.00011 0.00007 0.00004 -0.00015 0.00010 0.00007 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00005 -0.00014 0.00005 -0.00001 0.00006 0.00011 0.00002 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0.00005 0.00000 0.00002 0.00000 0.00002 -0.00012 -0.00001 0.00002 -0.00001 0.00002 -0.00020 0.00015 -0.00020 -0.00010 -0.00009 0.00006 0.00017 -0.00005 0.00002 -0.00001 -0.00017 -0.00005 -0.00004 0.00008 -0.00002 -0.00006 0.00009 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 -0.00006 0.00016 -0.00009 -0.00004 -0.00011 0.00004 -0.00004 0.00009 0.00006 0.00002 -0.00004 0.00002 -0.00012 0.00004 0.00008 -0.00002 -0.00045 0.00047 -0.00005 0.00001 0.00005 -0.00016 -0.00017 0.00035 0.00005 0.00011 -0.00015 -0.00003 0.00004 -0.00001 0.00007 0.00000 -0.00007 -0.00006 -0.00009 0.00016 -0.00011 0.00005 0.00006 0.00001 0.00022 0.00001 -0.00009 -0.00016 0.00002 0.00137 0.00152 0.00137 -0.00141 -0.00155 0.00052 0.00105 0.00168 0.00155 -0.00077 -0.00040 0.00162 0.00159 0.00144 -0.00004 -0.00028 -0.00017 -0.00003 0.00031 0.00051 -0.00039 0.00049 0.00059 0.00045 0.00048 0.00035 0.00021 0.00024 0.00056 0.00042 0.00045 0.00004 0.00041 0.00022 0.00059 0.00011 0.00048 -0.00035 -0.00033 -0.00022 -0.00020 0.00050 0.00024 0.00035 0.00009 0.00084 0.00063 0.00034 0.00014 -0.00078 -0.00114 -0.00021 -0.00057 -0.00010 -0.00030 0.00014 -0.00006 0.00016 0.00026 -0.00007 0.00003 -0.00013 0.00009 -0.00014 0.00007 -0.00013 0.00023 0.00012 0.00048 -0.00007 -0.00018 0.00012 0.00002 0.00039 -0.00049 0.00027 -0.00062 0.00013 0.00009 0.00003 0.00000 0.00000 -0.00006 0.00011 0.00005 -0.00013 -0.00007 -0.00009 -0.00003 3.70508 2.78127 2.66328 2.69894 2.60984 2.64329 2.80875 2.35515 2.63303 2.52767 2.64416 2.52332 2.89696 2.91285 2.09071 2.67892 2.67329 2.67574 2.66639 2.73254 2.69479 2.65055 2.06643 2.67498 2.06726 2.08665 2.08350 2.08340 2.69359 2.06683 2.05869 2.74133 2.64485 2.06709 2.63720 2.06507 2.06801 2.69616 2.06657 2.08368 2.08390 2.07584 2.07055 2.22444 2.01743 2.02976 2.03844 1.84457 1.93295 1.92432 1.92147 1.94073 1.89973 2.00182 2.18440 2.09690 1.96567 2.20696 2.11054 2.11453 2.08995 2.07871 2.09196 2.07508 2.11614 2.09779 2.11996 2.06542 1.92975 1.91129 1.91800 1.89859 1.90343 1.90244 2.10948 2.07597 2.09774 2.09116 2.07850 2.11352 2.07802 2.09494 2.11023 2.16105 1.97680 2.14534 2.16044 1.91707 2.20495 2.10072 2.07042 2.11205 2.07365 2.06776 2.14178 2.12883 2.07044 2.08392 2.08749 2.10307 2.09262 2.08754 2.06759 2.12806 1.91845 1.92159 1.83013 1.90693 1.94311 1.94263 2.96705 -1.23558 0.86810 3.13769 -0.01662 3.12647 -0.02163 -0.00926 3.13350 -0.01314 3.08981 1.08140 -1.02015 -3.11149 -0.00120 3.14024 -3.14028 0.00003 0.00002 -3.14145 -0.00120 3.14146 -3.12228 -1.03048 1.05879 1.07277 -3.11862 -1.02934 -1.03412 1.05768 -3.13623 2.30780 -0.87367 -1.94180 1.15991 0.18955 -2.99192 3.12923 -0.01590 -0.00034 3.13771 -3.12607 0.02150 0.00216 -3.13345 3.13734 -0.00299 0.00185 -3.13849 -3.13463 0.00773 -0.00004 -3.14086 0.00123 -3.14048 -3.14021 0.00126 3.14070 -0.00157 -0.00104 3.13988 -0.00165 3.13866 -3.13961 0.00070 -0.00196 3.13886 3.13384 -0.00853 3.14072 -0.00064 -0.00075 3.14107 -3.14150 -0.00099 0.00125 -3.14142 0.00031 -3.14148 -3.14059 0.00081 -3.14089 0.00001 0.00046 3.14136 3.14112 0.00021 -0.00027 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.008949 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.654225e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 20 20 21 21 22 23 23 25 25 25 24 8 9 10 18 19 25 19 11 18 15 22 14 19 26 12 13 16 17 15 20 16 30 17 31 27 28 29 21 32 33 22 23 34 24 35 36 24 37 38 39 40 1.9607 1.4719 1.4093 1.4283 1.3811 1.3986 1.4865 1.2463 1.3933 1.3375 1.3992 1.3353 1.533 1.5415 1.1063 1.4177 1.4147 1.416 1.4109 1.446 1.4261 1.4026 1.0935 1.4156 1.094 1.1042 1.1025 1.1025 1.4254 1.0937 1.0894 1.4507 1.3996 1.0939 1.3955 1.0928 1.0943 1.4268 1.0936 1.1026 1.1028 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 19 11 15 2 2 2 14 14 19 2 2 12 3 3 16 6 6 15 9 9 16 9 9 17 8 8 8 27 27 28 7 7 11 10 10 12 10 10 13 3 3 6 4 4 5 11 11 23 15 15 24 7 7 18 20 20 24 1 1 21 4 4 4 38 38 39 2 3 4 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 25 25 25 9 18 25 18 22 14 19 26 19 26 26 12 13 13 16 17 17 15 20 20 16 30 30 17 31 31 27 28 29 28 29 29 11 21 21 12 32 32 13 33 33 6 22 22 5 8 8 23 34 34 24 35 35 18 36 36 24 37 37 21 23 23 38 39 40 39 40 40 118.6449 127.4423 115.6015 116.3023 116.7991 105.6829 110.7405 110.2582 110.0911 111.1965 108.8565 114.6984 125.1589 120.1387 112.6255 126.4529 120.9204 121.1504 119.7464 119.1033 119.8584 118.8947 121.2466 120.198 121.4557 118.3453 110.5689 109.5152 109.8913 108.7834 109.0533 108.9981 120.8631 118.9466 120.1903 119.8214 119.087 121.0915 119.0629 120.0565 120.8805 123.822 113.2619 122.916 123.7934 109.8497 126.3146 120.3597 118.6201 121.0202 118.8134 118.4714 122.7152 121.9692 118.627 119.4038 119.6082 120.5026 119.8891 119.6133 118.4617 121.925 109.9189 110.0862 104.8579 109.2641 111.3412 111.3035 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 18 18 10 10 25 25 19 19 19 18 18 11 11 22 22 15 15 2 2 2 19 19 19 26 26 26 2 2 14 14 26 26 2 2 13 13 2 2 12 12 3 3 17 17 3 3 16 16 6 6 20 20 6 6 15 15 9 9 30 30 9 9 31 31 7 7 11 11 3 3 6 6 11 11 34 34 15 15 35 35 20 20 37 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 8 8 8 9 9 10 10 18 18 19 19 25 25 25 11 11 18 18 15 15 22 22 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 14 19 26 12 13 16 17 6 22 5 8 38 39 40 15 20 3 22 11 21 18 36 27 28 29 27 28 29 27 28 29 4 5 4 5 4 5 16 30 16 30 17 31 17 31 12 32 12 32 13 33 13 33 7 21 7 21 23 34 23 34 10 32 10 32 10 33 10 33 24 35 24 35 7 36 7 36 24 37 24 37 1 23 1 23 1 21 1 169.9207 -70.8805 49.6599 179.8575 -0.863 179.1036 -1.2993 -0.6267 179.4476 -0.7083 177.0558 61.8666 -58.5412 -178.3581 -0.0661 179.9387 -179.9152 0.0035 -0.0166 -180.0213 -0.0462 179.9647 -178.9274 -59.0678 60.6367 61.4451 -178.6954 -58.9908 -59.2828 60.5767 -179.7187 132.2248 -50.0813 -111.2697 66.4242 10.8542 -171.4519 179.3119 -0.8922 -0.007 179.7889 -179.1392 1.2183 0.1039 -179.5386 179.7085 -0.2076 0.0863 -179.8299 -179.5565 0.5082 0.01 -179.9253 0.0761 -179.9191 -179.9288 0.076 179.9395 -0.1046 -0.0557 179.9002 -0.0872 179.8272 -179.8781 0.0363 -0.1046 179.8302 179.5489 -0.5163 179.9544 -0.0264 -0.0503 179.969 -180.0173 -0.0283 0.0562 -179.9548 0.0104 -179.9988 -179.9444 0.0464 -179.9597 0.0042 0.0201 179.9841 179.9805 0.0161 -0.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.1075999999997 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0.01073 0.02345 0.01991 1.13230 0.85933 0.94315 0.91318 1.08359 1.11371 1.25039 0.26479 0.27574 0.42440 1.13225 0.85940 0.94131 0.89999 0.99684 1.20867 1.26249 0.16759 0.37213 0.43671 1.13236 0.85931 0.94957 0.87772 1.22425 1.21276 1.00260 0.42991 0.42385 0.16395 1.13246 0.85919 0.97813 0.82388 1.06134 1.06335 1.28464 0.24530 0.31496 0.41049 1.15969 0.83032 0.87986 0.75810 1.05995 0.98670 0.89737 0.15313 -0.00821 0.29370 1.15977 0.83026 0.89131 0.75284 1.09818 0.98048 0.84097 0.12983 0.02961 0.27322 1.17440 0.81398 0.74687 0.58288 0.89942 0.78440 0.88454 0.08568 0.05510 0.07368 1.17441 0.81400 0.77810 0.28360 0.77456 0.90126 0.88062 0.01010 -0.03578 0.04554 1.17438 0.81402 0.77103 0.32037 0.76642 0.90181 0.88900 0.00207 -0.01617 -0.00392 1.17436 0.81396 0.76714 0.36532 0.85743 0.92710 0.80591 0.08107 -0.07228 0.19079 1.17432 0.81408 0.75014 0.54442 0.89894 0.86653 0.87472 0.09728 0.14485 0.20994 1.17427 0.81408 0.74672 0.52633 0.89973 0.89945 0.86230 0.06169 0.22551 0.14197 1.17418 0.81428 0.72453 0.70884 0.90641 0.94003 0.88930 0.17616 0.22986 0.17777 1.17432 0.81396 0.76557 0.35532 0.93073 0.85401 0.81648 -0.06664 0.04926 0.20752 1.17435 0.81407 0.75281 0.53682 0.89795 0.88685 0.85068 0.09664 0.20860 0.14726 1.17433 0.81402 0.75173 0.53604 0.89615 0.87059 0.87049 0.08887 0.13133 0.21903 1.17439 0.81415 0.78480 0.30124 0.82890 0.88884 0.81925 0.04490 0.05892 0.18156 1.17458 0.81389 0.80825 0.22912 0.82218 0.76827 0.88156 0.09829 0.12288 0.04314 1.17436 0.81401 0.75661 0.53860 0.94053 0.90553 0.78116 0.09463 0.09419 0.21973 1.17435 0.81396 0.75534 0.54584 0.92963 0.91414 0.78687 0.13767 0.01443 0.19296 1.17438 0.81411 0.77026 0.52399 0.86419 0.95288 0.77820 0.15364 0.17488 0.20193 1.17438 0.81406 0.75796 0.51297 0.90388 0.94072 0.77799 -0.08757 0.16525 0.19587 1.17445 0.81400 0.74767 0.66246 0.80663 0.91880 0.83818 -0.02146 0.03761 0.25308 1.17432 0.81431 0.75297 0.66788 0.96766 0.98461 0.69994 0.18088 0.20294 0.06565 0.50905 0.23889 0.51080 0.27176 0.50848 0.24863 0.50570 0.23895 0.51281 0.22396 0.51046 0.19508 0.51325 0.22522 0.51346 0.22667 0.51107 0.22093 0.50706 0.21238 0.51006 0.22391 0.51246 0.23176 0.51371 0.24179 0.51103 0.23987 0.51489 0.25034 -2.2983 -2.8451 -0.4079 3.6801 -173.5257 -145.2117 -145.8667 13.0456 5.6036 3.1667 -18.6577 9.6563 9.0013 13.0456 5.6036 3.1667 -220.0612 107.6495 -0.8497 -77.4045 -42.6890 2.7559 -119.4082 34.1887 18.9723 -13.2833 -19796.9364 -2270.7183 -1160.8284 1107.9554 741.3201 559.7415 -116.9281 757.4715 -91.2622 -3419.8144 -3117.9484 -559.6621 -13.3479 257.1242 271.2952 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 0 388.1075999999997 AuxInfo=1/0/N:14,25,23,12,13,16,17,20,21,22,8,24,9,10,11,15,18,19,1,7,6,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.1/rA:40BrOOOO1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s9;s9;s8;s7s11;s10s12;s10s13;s3s6;s4s5s8;s11;s15;s7s18;s20;s1s21s23;s4;s8;s14;s14;s14;s12;s13;s16;s17;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.720292 0.000000 8.270118 5.633371 0.000000 12.061548 3.535340 7.079290 0.000000 13.220536 2.995631 7.150194 2.334184 0.000000 6.178797 6.720293 2.398517 7.019821 7.727586 0.000000 5.343174 9.104773 3.615883 9.818643 10.249125 2.884502 0.000000 12.936718 1.471850 6.577028 2.407581 2.491006 7.226968 9.844557 0.000000 11.441516 1.409280 4.233421 3.873561 3.621192 5.366249 7.697023 2.478128 0.000000 9.160516 4.217953 1.428288 5.797188 5.840186 2.994065 4.927626 5.153172 2.812570 0.000000 4.785627 8.054578 3.627861 8.030454 8.895837 1.393323 2.474721 8.464920 6.723516 4.380120 0.000000 11.567485 2.380214 3.676790 5.241964 4.639759 5.388716 7.288955 3.739482 1.417658 2.438773 6.781996 0.000000 10.221587 2.506666 3.792095 3.454870 3.910030 4.317763 6.916432 2.932651 1.414652 2.436214 5.603698 2.454565 0.000000 14.441467 2.395015 7.934674 3.412343 3.130394 8.719870 11.292041 1.532954 3.723595 6.507745 9.970071 4.753732 4.414391 0.000000 4.246649 9.156114 4.105691 9.387678 10.094022 2.473184 1.399151 9.700030 7.778530 5.185727 1.445995 7.623410 6.786809 11.191484 0.000000 10.505603 3.681009 2.366644 6.062368 5.656307 4.375867 5.974466 4.915830 2.440702 1.415959 5.746184 1.402624 2.826264 6.066785 6.430640 0.000000 8.988980 3.778437 2.534848 4.615743 5.087659 2.945454 5.501415 4.347456 2.453517 1.410929 4.279065 2.838489 1.415606 5.818382 5.399391 2.459431 0.000000 6.890763 6.668631 1.381128 7.575255 7.936347 1.337509 2.436939 7.428277 5.261660 2.519150 2.319873 4.932357 4.512513 8.863698 2.734245 3.699723 3.106622 0.000000 12.702225 2.479832 6.813060 1.398599 1.246319 7.225273 9.889893 1.541508 3.113513 5.449252 8.384471 4.377683 3.212532 2.519857 9.653394 5.397797 4.517483 7.540290 0.000000 4.238563 8.524209 4.833194 7.929902 9.100410 2.438583 3.761975 8.698300 7.293730 5.320684 1.426056 7.598797 6.018334 10.203547 2.475977 6.732588 4.866580 3.632490 8.512381 0.000000 2.914758 10.487557 5.530937 10.465886 11.298599 3.767361 2.433098 10.948975 9.127750 6.592035 2.489117 9.030757 8.069154 12.451720 1.425416 7.853343 6.711936 4.159216 10.843831 2.856446 0.000000 6.536260 7.964498 2.365293 9.005627 9.261728 2.449942 1.335270 8.811728 6.556608 3.748442 2.743398 6.035409 5.920336 10.219413 2.329209 4.690062 4.529854 1.450695 8.932727 4.168340 3.632012 0.000000 2.923419 9.915941 6.063711 9.161571 10.398657 3.717910 4.236387 10.049414 8.692847 6.671819 2.451517 8.983405 7.409760 11.549264 2.837293 8.075454 6.265484 4.771363 9.820202 1.399564 2.467632 4.990523 0.000000 1.960658 10.801969 6.337034 10.346039 11.413609 4.218588 3.700006 11.082302 9.504821 7.200281 2.825290 9.607286 8.313436 12.591063 2.428327 8.549792 7.051487 4.963292 10.896671 2.442907 1.395535 4.757536 1.426812 0.000000 12.066902 4.797580 7.767763 1.486481 2.751099 7.472977 10.216890 3.789118 5.019398 6.605871 8.344294 6.295837 4.481058 4.661806 9.693643 6.987767 5.418718 8.123026 2.441805 8.113565 10.671417 9.508899 9.242576 10.452425 0.000000 12.375818 2.125550 6.460393 2.399406 3.337482 6.849935 9.552347 1.106335 2.710799 5.076858 8.022106 4.051018 2.756135 2.190967 9.306102 5.059817 4.109306 7.181487 2.168550 8.152521 10.504275 8.594581 9.475395 10.557665 3.885120 0.000000 14.797850 3.373864 8.742206 3.316922 3.455767 9.300492 11.977765 2.181435 4.606423 7.318763 10.483119 5.748589 5.068778 1.104216 11.768259 7.012712 6.480161 9.574082 2.781803 10.577669 12.971752 10.968263 11.880982 13.001746 4.450139 2.535746 0.000000 14.721288 2.619174 8.030890 4.299015 4.139416 8.939589 11.428451 2.166740 3.906167 6.629689 10.209457 4.770598 4.713307 1.102543 11.388340 6.088769 6.057276 9.009442 3.477456 10.503450 12.668203 10.326796 11.855958 12.857383 5.642216 2.527178 1.794132 0.000000 15.024781 2.638070 8.234758 3.898251 2.898177 9.198207 11.676543 2.171523 4.021136 6.820664 10.483539 4.865489 4.894001 1.102499 11.657088 6.229836 6.266296 9.243589 2.750651 10.793352 12.948900 10.556481 12.153947 13.151594 4.946198 3.099146 1.797117 1.795139 0.000000 12.598842 2.555449 4.546924 5.824804 4.893220 6.424824 8.153077 4.025704 2.168787 3.439525 7.815491 1.093505 3.436843 4.725523 8.588678 2.180440 3.931791 5.867034 4.772824 8.674069 10.006684 6.860348 10.053355 10.638310 6.902319 4.510631 5.798087 4.634315 4.661918 0.000000 10.297251 2.805693 4.686025 2.581013 3.632070 4.748848 7.520465 2.642415 2.193883 3.418922 5.900662 3.455079 1.093950 4.154562 7.202998 3.920030 2.161290 5.202679 2.721255 6.059309 8.389197 6.647001 7.407613 8.455053 3.639450 2.239665 4.592141 4.579172 4.763716 4.350679 0.000000 10.788712 4.558394 2.523320 7.120466 6.547207 4.838881 5.913702 5.883067 3.440640 2.169539 6.135399 2.178992 3.919758 6.928823 6.594127 1.093724 3.440277 3.898518 6.388220 7.267921 8.013892 4.581636 8.549854 8.859644 8.016816 6.079576 7.923099 6.880739 7.006467 2.534657 5.013367 0.000000 8.038672 4.682543 2.812755 4.831508 5.652663 2.254846 5.063128 5.016870 3.445510 2.171908 3.448796 3.927818 2.184889 6.525488 4.712443 3.443834 1.089395 2.866542 5.027921 3.853050 5.932553 4.309736 5.250654 6.128881 5.462804 4.631295 7.061382 6.814394 7.047062 5.021167 2.494297 4.332856 0.000000 5.098708 7.905156 4.977035 7.016277 8.354721 2.653088 4.642703 7.929377 6.768062 5.165312 2.173603 7.262090 5.416538 9.419568 3.461890 6.572475 4.438286 3.980017 7.703849 1.093857 3.950233 4.816011 2.175591 3.444230 7.187754 7.336982 9.717704 9.757971 10.049754 8.354055 5.294049 7.250330 3.358815 0.000000 3.057517 11.322738 6.116081 11.466206 12.198295 4.639789 2.636775 11.864992 9.940251 7.299153 3.469001 9.725604 8.956100 13.358849 2.170520 8.478239 7.569763 4.794560 11.784323 3.948988 1.092791 3.963649 3.471306 2.188643 11.678788 11.452071 13.920969 13.548986 13.825280 10.654623 9.345751 8.514647 6.864135 5.042669 0.000000 7.434846 8.135929 2.552997 9.543179 9.575829 3.417678 2.093010 9.127221 6.752342 3.974261 3.836761 6.012660 6.331934 10.466640 3.329218 4.614566 5.014062 2.204755 9.320615 5.262199 4.521754 1.094338 6.064022 5.739466 10.103339 8.998886 11.291670 10.521147 10.728980 6.703581 7.174029 4.252905 5.005503 5.886757 4.662855 0.000000 3.007871 10.423452 6.993617 9.330353 10.738284 4.605451 5.329686 10.412380 9.275723 7.472553 3.446541 9.697962 7.933428 11.889525 3.930688 8.887403 6.907129 5.750902 10.121657 2.169899 3.448277 6.063535 1.093589 2.187885 9.320093 9.785375 12.126466 12.231007 12.535513 10.782941 7.789041 9.437790 5.844733 2.518358 4.367023 7.143319 0.000000 11.515389 4.881701 7.205855 2.131245 2.751974 6.924493 9.556192 4.165139 4.877788 6.136947 7.781424 6.019652 4.286712 5.206079 9.071884 6.568537 5.036033 7.529523 2.741528 7.623157 10.051873 8.861765 8.748985 9.890048 1.102624 4.361733 5.189955 6.179251 5.371369 6.671687 3.612149 7.550816 5.058593 6.775514 11.026977 9.441946 8.889423 0.000000 13.123561 5.197610 8.668233 2.133453 2.717963 8.511743 11.221648 4.121729 5.647747 7.466643 9.407927 6.891054 5.324746 4.671139 10.738993 7.705535 6.353019 9.101454 2.720055 9.198521 11.727826 10.476202 10.318867 11.520848 1.102755 4.399747 4.331027 5.726515 4.790656 7.364527 4.546469 8.702769 6.486388 8.280481 12.723957 11.021999 10.384953 1.798381 0.000000 11.701664 5.553203 8.143195 2.062445 3.814515 7.537910 10.324572 4.466713 5.681066 7.052249 8.273436 6.999943 4.938940 5.346773 9.664423 7.596029 5.759254 8.341770 3.320265 7.860753 10.539405 9.728974 8.899687 10.182550 1.098476 4.311506 5.009669 6.253858 5.779489 7.689417 3.971223 8.652778 5.614768 6.868801 11.581193 10.416642 8.857067 1.817689 1.817390 0.000000 0.3663918 0.0527531 0.0471744 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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 82770 LenC2= 12692 LenP2D= 39149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 5.57D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1116.88578049694 -1116.85995833301 0.025822163932 -1117.11985452489 -0.259896191878 -1117.09649678105 0.023357743842 -1117.23693820730 -0.140441426251 -1117.24976117170 -0.012822964399 -1117.25101584193 -0.001254670233 -1117.25141236889 -0.000396526961 -1117.25144415002 -0.000031781123 -1117.25144626778 -0.000002117759 -1117.25144653752 -0.000000269748 -1117.25144661578 -0.000000078258 -1117.25144662122 -0.000000005441 -1117.25144662164 -0.000000000421 -1117.25144662168 -0.000000000041 -1117.25144662172 -0.000000000034 -1117.25144662 16 1.104211092858e+03 -6.510367156123e+03 2.334622976410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=796403259. IVT= 258885 IEndB= 258885 NGot= 939524096 MDV= 154333581 LenX= 154333581 LenY= 154254179 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.04210071e-01 -1.11935670e+00 -1.60499774e-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 35 8 8 8 8 7 7 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 0.017837933 -0.009060069 -0.001527735 -0.004593731 0.003246603 0.008003906 -0.003502590 0.005735126 -0.001134122 0.012986931 -0.012412450 0.001741882 -0.055795175 0.042848112 -0.005838436 0.002031710 -0.001765503 0.000489736 0.019060170 -0.003416436 -0.003319403 -0.009688749 0.000361735 0.005292411 -0.002109813 0.011820258 0.008838515 0.002026793 0.008276177 0.001442376 -0.011433901 -0.000651152 0.002862527 -0.001264631 -0.000822712 0.001046988 -0.002055175 -0.009488525 -0.004067042 -0.008136157 -0.003169603 0.008832791 0.008027952 0.003836688 -0.002754079 0.002345527 0.001980629 -0.001475026 0.004915447 0.000086781 -0.003605836 0.020357695 0.004395013 -0.007639859 0.050651853 -0.041681235 0.014031521 -0.017101368 0.010072810 0.001029129 -0.002880998 0.018693638 -0.004511476 -0.019052915 -0.003985783 0.005304401 0.012859647 -0.012265082 0.000467237 -0.005970423 -0.008487666 0.003651603 0.001422684 -0.004972444 -0.005712343 -0.006384304 0.003095127 -0.002070126 -0.001935895 -0.004833527 -0.001543533 0.003703231 -0.001529028 0.000556993 0.000886746 0.001044155 -0.003849517 -0.002203317 -0.000215307 0.001670591 -0.000319374 -0.000226909 0.000104017 0.001781115 0.002132669 -0.000250768 0.000384290 -0.000013994 -0.001286184 -0.000735091 -0.000149028 0.000238106 -0.001193277 -0.000146296 0.000327398 0.000619108 -0.001560863 0.000282171 0.000304635 -0.000551747 0.000107659 -0.000423212 0.003718762 -0.006169261 -0.004454716 0.000568398 -0.002568444 -0.000968656 -0.000507322 -0.006998768 0.055795175 0.010857801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.26721427476 -1117.26724217752 -0.000027902758 -1117.26724170531 0.000000472211 -1117.26724230338 -0.000000598073 -1117.26724233291 -0.000000029531 -1117.26724234468 -0.000000011767 -1117.26724234531 -0.000000000632 -1117.26724234529 0.000000000025 -1117.26724234530 -0.000000000018 -1117.26724235 9 1.103241253495e+03 -6.457840365394e+03 2.308916491533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=796403259. IVT= 258885 IEndB= 258885 NGot= 939524096 MDV= 154333581 LenX= 154333581 LenY= 154254179 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831141 -18.826284 -18.803150 -18.778183 -14.033161 -14.028341 -10.042022 -10.024087 -9.987201 -9.979301 -9.977895 -9.973136 -9.971690 -9.966879 -9.965590 -9.963732 -9.940816 -9.934636 -9.933732 -9.919279 -9.916940 -9.915398 -9.915341 -9.905916 -1.025831 -1.017280 -0.979136 -0.947923 -0.918274 -0.855777 -0.811782 -0.791468 -0.759710 -0.738498 -0.714460 -0.704081 -0.691157 -0.679854 -0.668771 -0.630810 -0.608446 -0.600393 -0.575239 -0.567169 -0.558411 -0.522591 -0.515183 -0.510573 -0.488350 -0.484737 -0.477923 -0.453596 -0.447287 -0.436158 -0.427500 -0.426641 -0.420609 -0.416287 -0.407783 -0.405090 -0.398569 -0.391827 -0.385708 -0.384111 -0.383162 -0.360582 -0.357182 -0.353084 -0.349782 -0.345578 -0.343258 -0.337805 -0.333559 -0.323620 -0.318627 -0.311049 -0.294658 -0.291455 -0.274752 -0.266843 -0.264726 -0.263710 -0.248133 -0.242938 -0.238827 -0.227358 -0.219038 -0.194541 -0.113717 -0.073439 -0.070426 -0.055945 -0.050274 -0.046588 -0.028842 0.015273 0.023546 0.040543 0.049251 0.050776 0.053514 0.058936 0.080434 0.092735 0.096035 0.096614 0.102993 0.104829 0.112480 0.119175 0.128508 0.131086 0.132190 0.139921 0.145478 0.150152 0.154261 0.156219 0.157235 0.166183 0.170878 0.171185 0.175767 0.181421 0.188925 0.198446 0.205307 0.219148 0.223807 0.227005 0.229812 0.235766 0.239597 0.245300 0.247795 0.255566 0.264197 0.269626 0.275654 0.280297 0.282336 0.286994 0.293208 0.296832 0.303034 0.305818 0.312766 0.320316 0.324059 0.324908 0.330407 0.335822 0.342626 0.347406 0.350644 0.351926 0.353413 0.361621 0.364291 0.370833 0.375829 0.379559 0.381609 0.389301 0.392520 0.393899 0.402931 0.405141 0.406644 0.410229 0.418164 0.428213 0.430538 0.438435 0.445899 0.449908 0.454818 0.463575 0.470716 0.472856 0.480666 0.496991 0.501086 0.511253 0.520239 0.525322 0.533398 0.542798 0.564068 0.580972 0.590608 0.594860 0.611092 0.623545 0.636276 0.637439 0.647087 0.653837 0.666291 0.687374 0.700759 0.705713 0.717823 0.729802 0.744042 0.764569 0.769104 0.801835 0.805818 0.807812 0.823065 0.830767 0.838200 0.845835 0.865161 0.878588 0.887944 0.906839 0.923361 0.923630 0.930542 0.943417 0.949550 0.960050 0.976132 0.983071 0.991918 1.014017 1.017949 1.020202 1.034493 1.055212 1.069904 1.087546 1.092838 1.102275 1.114990 1.137005 1.154228 1.165182 1.197792 1.218300 1.255937 1.278415 1.290213 1.322916 1.335054 1.385415 1.417719 1.444402 1.501781 1.534683 1.667804 1.716439 1.741714 1.841354 7.489870 22.251950 22.276877 22.375615 22.396046 22.490211 22.507787 22.525309 22.548280 22.552178 22.568454 22.591173 22.613641 22.620786 22.624609 22.665031 22.708570 22.746184 22.774721 31.510756 31.545824 41.488177 41.516799 41.537924 41.571261 29.115071 29.116043 29.115737 29.116716 22.045885 22.044801 15.956217 15.956145 15.958594 15.957296 15.957118 15.956700 15.954315 15.953726 15.953926 15.958479 15.955083 15.953335 15.954197 15.954396 15.954329 15.953452 15.954768 15.955599 2.482259 2.534530 2.532316 2.835794 1.857217 2.120267 1.389938 1.564937 1.046169 1.610777 1.675718 1.647047 1.622341 1.702026 1.669436 1.754572 1.770921 1.562997 1.503188 1.550924 1.833729 1.732715 1.497682 1.528533 1.626191 1.520356 1.304745 1.470714 1.390665 1.379534 1.301263 1.335467 1.854705 1.353484 1.399109 1.320286 1.670236 1.281807 1.290650 1.381121 1.357459 1.351074 1.365396 1.499200 1.424085 1.349327 1.331067 1.549707 1.503345 1.804631 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0.00698 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21466 0.78586 1.04354 1.29428 1.31966 0.26658 0.47334 0.52109 0.01202 0.02409 0.01898 1.13235 0.85930 0.94574 0.91908 1.04156 1.09191 1.29053 0.24839 0.27615 0.46244 1.13224 0.85945 0.94020 0.89047 0.99091 1.22374 1.24638 0.16982 0.39334 0.44207 1.13243 0.85925 0.95324 0.89307 1.23174 1.10144 1.07501 0.45300 0.28803 0.29096 1.13255 0.85911 0.98099 0.84877 1.02437 1.15766 1.18887 0.34702 0.34845 0.31542 1.15968 0.83031 0.87871 0.76622 1.07785 0.99122 0.87607 0.20712 0.01025 0.26263 1.15983 0.83020 0.89476 0.77161 1.09935 0.98549 0.81446 0.16033 0.04555 0.23427 1.17442 0.81401 0.74536 0.58376 0.91242 0.77080 0.87337 0.07178 0.06245 0.08450 1.17445 0.81403 0.77666 0.30098 0.76330 0.94373 0.82833 -0.01048 -0.13234 0.16774 1.17443 0.81402 0.76990 0.33123 0.73020 0.94092 0.86395 -0.05084 -0.07014 0.17209 1.17436 0.81397 0.76761 0.35613 0.85998 0.92695 0.79989 0.07331 -0.07917 0.18611 1.17434 0.81412 0.74974 0.55404 0.92381 0.90496 0.80056 0.09118 0.11890 0.23337 1.17430 0.81409 0.74511 0.54865 0.90479 0.92391 0.81178 0.01347 0.15826 0.25120 1.17421 0.81428 0.72563 0.71192 0.85567 0.93921 0.92718 0.12940 0.21958 0.22015 1.17434 0.81396 0.76581 0.36659 0.92671 0.85390 0.81239 -0.04990 0.05695 0.19426 1.17436 0.81408 0.75132 0.55724 0.91092 0.92553 0.78677 0.06083 0.17719 0.22586 1.17435 0.81400 0.75045 0.56214 0.93054 0.90926 0.78742 0.03602 0.11304 0.23930 1.17439 0.81415 0.78216 0.29002 0.83299 0.88659 0.81389 0.03906 0.00789 0.16597 1.17467 0.81389 0.80860 0.25800 0.73584 0.77782 0.91612 0.15820 0.07749 0.03905 1.17438 0.81403 0.75603 0.55073 0.93490 0.90532 0.77463 0.11806 0.09224 0.20864 1.17437 0.81398 0.75611 0.55534 0.93508 0.90921 0.77664 0.14322 0.01547 0.17799 1.17439 0.81411 0.77130 0.52295 0.86143 0.95555 0.77496 0.16175 0.18661 0.20138 1.17441 0.81409 0.75832 0.52682 0.89179 0.93902 0.77678 -0.08648 0.16056 0.20867 1.17453 0.81401 0.74823 0.67571 0.79950 0.90997 0.81500 0.00044 0.04067 0.24508 1.17437 0.81433 0.75199 0.67677 0.98201 0.95254 0.69394 0.20129 0.19502 0.06350 0.51253 0.24442 0.50754 0.27339 0.50740 0.24958 0.50587 0.24133 0.51100 0.23072 0.51331 0.22105 0.51146 0.22728 0.50572 0.18248 0.51107 0.22862 0.50723 0.21059 0.51093 0.21947 0.51156 0.23217 0.50905 0.24113 0.50930 0.24448 0.51273 0.25100 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 Br O O O O N N 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 0.025905 -0.267450 -0.288615 -0.278176 -0.203232 -0.060062 0.004150 -0.092877 0.373617 0.324228 0.120852 -0.365024 -0.345545 -0.717237 0.084985 -0.384106 -0.316530 0.192886 0.240334 -0.328953 -0.257411 -0.424433 -0.163967 -0.223147 -0.505760 0.243043 0.219076 0.243011 0.252804 0.258281 0.265643 0.261262 0.311797 0.260314 0.282175 0.269594 0.256268 0.249814 0.246218 0.236271 0.00000 -1.03330474e+00 -1.29734334e+00 1.09024198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6264 -3.2975 0.2771 4.2247 -165.3308 -140.9779 -153.0480 14.1811 -2.2697 8.2147 -12.2119 12.1410 0.0709 14.1811 -2.2697 8.2147 -338.5878 104.8222 39.3297 -95.2425 -40.4876 63.0879 -98.2934 23.0660 5.1159 -21.3038 -18920.0455 -2504.7977 -1467.9645 1147.8795 1084.0658 601.5588 -521.7791 1361.2119 -651.3107 -3469.8800 -3315.9774 -639.3257 -115.8410 463.2189 303.5700 0 -1117.2672423 6.441E-9 3.26E-5 -9.0792604,9.0265409,0.0527196,10.5433287,-1.6874644,6.107452 C01 [X(C18H15Br1N2O4)] -1.0333047 -1.2973433 0.1090242 @ -0.000010191 0.000016915 0.000005690 -0.000046022 -0.000015732 0.000071506 -0.000032513 -0.000037161 -0.000043839 0.000070807 -0.000063426 -0.000048438 0.000040534 -0.000034184 -0.000004359 -0.000013974 -0.000039110 -0.000024467 0.000024359 0.000034998 -0.000011392 0.000033969 0.000009244 -0.000075989 0.000069965 0.000037151 -0.000030185 0.000033833 0.000066517 0.000028491 -0.000007119 -0.000012726 -0.000019241 -0.000013253 -0.000046537 -0.000009885 0.000024918 0.000011625 -0.000010780 -0.000028265 0.000007337 -0.000001284 0.000009016 -0.000037946 -0.000026166 0.000026620 0.000002510 -0.000008652 -0.000100811 -0.000088854 0.000018469 0.000029473 0.000076077 0.000048892 -0.000095675 0.000084614 0.000048522 -0.000005872 0.000036827 0.000020365 0.000002929 0.000004511 0.000014623 -0.000042032 -0.000031970 0.000061018 0.000058120 0.000004574 -0.000014610 -0.000049594 -0.000018088 0.000003495 -0.000038300 0.000018715 0.000049144 0.000012759 -0.000007786 0.000006637 0.000008540 0.000002264 0.000005368 0.000003333 -0.000005535 -0.000004833 0.000004824 -0.000006288 0.000002219 -0.000000512 0.000000500 -0.000005301 0.000011786 -0.000007084 -0.000001345 -0.000006214 -0.000001992 -0.000006015 0.000015756 0.000025669 -0.000013787 0.000006291 -0.000008828 -0.000005596 0.000002624 -0.000000492 -0.000005124 -0.000004144 0.000010362 -0.000017767 -0.000013989 0.000003999 0.000002595 0.000000188 -0.000003648 -0.000000019 0.000011126 0.000009388 -0.000007143 0.000006709 0.000003587 0.000009183 388.1075999999997 AuxInfo=1/0/N:14,25,23,12,13,16,17,20,21,22,8,24,9,10,11,15,18,19,1,7,6,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.1/rA:40BrOOOO1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s9;s9;s8;s7s11;s10s12;s10s13;s3s6;s4s5s8;s11;s15;s7s18;s20;s1s21s23;s4;s8;s14;s14;s14;s12;s13;s16;s17;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000187102 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H15BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.1075999999997 0 1 AuxInfo=1/0/N:14,25,23,12,13,16,17,20,21,22,8,24,9,10,11,15,18,19,1,7,6,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.1/rA:40BrOOOO1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s9;s9;s8;s7s11;s10s12;s10s13;s3s6;s4s5s8;s11;s15;s7s18;s20;s1s21s23;s4;s8;s14;s14;s14;s12;s13;s16;s17;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26329.inp" -scrdir="/scratch/" chk=000187102-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 000187102 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 79 16 16 16 16 14 14 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 78.9183361 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000039 0.035302 0.013171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.742364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.4153311675 281 655 281 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.1075999999997 AuxInfo=1/0/N:14,25,23,12,13,16,17,20,21,22,8,24,9,10,11,15,18,19,1,7,6,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.1/rA:40BrOOOO1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s9;s9;s8;s7s11;s10s12;s10s13;s3s6;s4s5s8;s11;s15;s7s18;s20;s1s21s23;s4;s8;s14;s14;s14;s12;s13;s16;s17;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.720293 0.000000 8.270117 5.633371 0.000000 12.061549 3.535340 7.079290 0.000000 13.220536 2.995631 7.150195 2.334183 0.000000 6.178797 6.720293 2.398516 7.019820 7.727585 0.000000 5.343174 9.104773 3.615883 9.818644 10.249125 2.884503 0.000000 12.936718 1.471850 6.577028 2.407581 2.491006 7.226968 9.844557 0.000000 11.441516 1.409281 4.233421 3.873561 3.621192 5.366248 7.697023 2.478128 0.000000 9.160516 4.217953 1.428288 5.797188 5.840186 2.994064 4.927626 5.153172 2.812570 0.000000 4.785627 8.054578 3.627860 8.030454 8.895837 1.393323 2.474722 8.464919 6.723516 4.380120 0.000000 11.567485 2.380214 3.676791 5.241964 4.639759 5.388716 7.288956 3.739481 1.417658 2.438774 6.781997 0.000000 10.221587 2.506666 3.792095 3.454870 3.910031 4.317763 6.916432 2.932651 1.414651 2.436214 5.603697 2.454565 0.000000 14.441467 2.395015 7.934674 3.412343 3.130394 8.719869 11.292041 1.532954 3.723595 6.507745 9.970071 4.753732 4.414391 0.000000 4.246649 9.156115 4.105691 9.387678 10.094022 2.473185 1.399152 9.700030 7.778531 5.185727 1.445996 7.623412 6.786809 11.191484 0.000000 10.505604 3.681009 2.366645 6.062369 5.656307 4.375867 5.974467 4.915830 2.440702 1.415959 5.746184 1.402624 2.826264 6.066785 6.430641 0.000000 8.988981 3.778437 2.534848 4.615742 5.087658 2.945454 5.501415 4.347455 2.453516 1.410929 4.279065 2.838489 1.415606 5.818381 5.399392 2.459431 0.000000 6.890763 6.668632 1.381128 7.575255 7.936348 1.337509 2.436939 7.428277 5.261661 2.519150 2.319872 4.932358 4.512513 8.863698 2.734246 3.699724 3.106622 0.000000 12.702225 2.479832 6.813061 1.398599 1.246319 7.225272 9.889894 1.541507 3.113513 5.449252 8.384471 4.377683 3.212533 2.519857 9.653394 5.397797 4.517483 7.540291 0.000000 4.238563 8.524210 4.833193 7.929903 9.100410 2.438584 3.761975 8.698301 7.293730 5.320685 1.426056 7.598798 6.018334 10.203547 2.475976 6.732589 4.866581 3.632490 8.512382 0.000000 2.914758 10.487557 5.530936 10.465886 11.298599 3.767361 2.433098 10.948975 9.127750 6.592035 2.489117 9.030757 8.069154 12.451720 1.425415 7.853343 6.711937 4.159215 10.843831 2.856446 0.000000 6.536260 7.964498 2.365292 9.005627 9.261728 2.449942 1.335270 8.811728 6.556608 3.748442 2.743398 6.035410 5.920336 10.219413 2.329210 4.690062 4.529854 1.450694 8.932727 4.168341 3.632012 0.000000 2.923419 9.915942 6.063711 9.161571 10.398657 3.717911 4.236387 10.049415 8.692848 6.671820 2.451518 8.983406 7.409761 11.549264 2.837293 8.075455 6.265485 4.771364 9.820203 1.399565 2.467632 4.990524 0.000000 1.960658 10.801970 6.337034 10.346039 11.413609 4.218589 3.700007 11.082302 9.504821 7.200282 2.825290 9.607287 8.313436 12.591063 2.428327 8.549792 7.051488 4.963292 10.896671 2.442907 1.395536 4.757536 1.426812 0.000000 12.066903 4.797580 7.767764 1.486481 2.751098 7.472978 10.216891 3.789118 5.019398 6.605871 8.344294 6.295837 4.481059 4.661806 9.693644 6.987767 5.418719 8.123027 2.441805 8.113566 10.671418 9.508900 9.242577 10.452425 0.000000 12.375818 2.125550 6.460393 2.399406 3.337481 6.849935 9.552348 1.106336 2.710799 5.076858 8.022106 4.051018 2.756135 2.190967 9.306102 5.059817 4.109306 7.181487 2.168550 8.152521 10.504275 8.594581 9.475396 10.557665 3.885121 0.000000 14.797849 3.373864 8.742206 3.316922 3.455766 9.300491 11.977765 2.181434 4.606423 7.318763 10.483119 5.748589 5.068778 1.104216 11.768259 7.012712 6.480160 9.574082 2.781803 10.577669 12.971752 10.968263 11.880982 13.001745 4.450138 2.535745 0.000000 14.721288 2.619174 8.030890 4.299015 4.139416 8.939589 11.428451 2.166741 3.906167 6.629689 10.209456 4.770598 4.713307 1.102543 11.388340 6.088769 6.057275 9.009442 3.477456 10.503451 12.668202 10.326796 11.855958 12.857383 5.642217 2.527178 1.794132 0.000000 15.024781 2.638070 8.234759 3.898251 2.898177 9.198207 11.676543 2.171523 4.021136 6.820664 10.483539 4.865489 4.894001 1.102499 11.657089 6.229836 6.266296 9.243589 2.750651 10.793352 12.948900 10.556481 12.153948 13.151594 4.946198 3.099147 1.797117 1.795139 0.000000 12.598842 2.555449 4.546925 5.824804 4.893221 6.424823 8.153077 4.025704 2.168788 3.439525 7.815490 1.093505 3.436843 4.725523 8.588679 2.180439 3.931790 5.867034 4.772825 8.674069 10.006684 6.860348 10.053356 10.638311 6.902320 4.510631 5.798087 4.634315 4.661919 0.000000 10.297252 2.805693 4.686025 2.581012 3.632069 4.748848 7.520466 2.642415 2.193883 3.418923 5.900662 3.455080 1.093951 4.154562 7.202999 3.920031 2.161290 5.202680 2.721254 6.059310 8.389197 6.647001 7.407614 8.455054 3.639450 2.239664 4.592140 4.579172 4.763715 4.350679 0.000000 10.788712 4.558394 2.523320 7.120466 6.547207 4.838880 5.913702 5.883067 3.440640 2.169539 6.135399 2.178992 3.919758 6.928823 6.594127 1.093723 3.440277 3.898518 6.388220 7.267921 8.013892 4.581636 8.549854 8.859644 8.016816 6.079576 7.923099 6.880739 7.006467 2.534657 5.013367 0.000000 8.038672 4.682543 2.812754 4.831509 5.652663 2.254846 5.063128 5.016870 3.445510 2.171909 3.448796 3.927818 2.184889 6.525487 4.712443 3.443834 1.089395 2.866542 5.027922 3.853050 5.932553 4.309736 5.250654 6.128881 5.462805 4.631295 7.061382 6.814394 7.047062 5.021167 2.494298 4.332855 0.000000 5.098708 7.905156 4.977034 7.016277 8.354721 2.653088 4.642702 7.929377 6.768062 5.165312 2.173602 7.262090 5.416538 9.419568 3.461889 6.572476 4.438286 3.980017 7.703849 1.093857 3.950233 4.816011 2.175591 3.444229 7.187755 7.336982 9.717704 9.757971 10.049754 8.354055 5.294049 7.250330 3.358815 0.000000 3.057516 11.322739 6.116081 11.466207 12.198295 4.639789 2.636775 11.864992 9.940251 7.299154 3.469002 9.725605 8.956100 13.358849 2.170520 8.478240 7.569764 4.794560 11.784323 3.948988 1.092792 3.963650 3.471306 2.188643 11.678788 11.452071 13.920969 13.548986 13.825281 10.654623 9.345752 8.514647 6.864135 5.042669 0.000000 7.434846 8.135930 2.552997 9.543179 9.575829 3.417678 2.093010 9.127221 6.752342 3.974261 3.836762 6.012661 6.331934 10.466641 3.329219 4.614567 5.014063 2.204755 9.320616 5.262199 4.521754 1.094338 6.064022 5.739466 10.103340 8.998887 11.291670 10.521148 10.728981 6.703581 7.174030 4.252906 5.005503 5.886756 4.662855 0.000000 3.007871 10.423452 6.993616 9.330353 10.738284 4.605451 5.329686 10.412380 9.275722 7.472553 3.446541 9.697963 7.933428 11.889525 3.930687 8.887404 6.907129 5.750902 10.121657 2.169899 3.448277 6.063535 1.093588 2.187885 9.320093 9.785376 12.126466 12.231007 12.535513 10.782941 7.789042 9.437790 5.844733 2.518358 4.367023 7.143319 0.000000 11.515389 4.881701 7.205855 2.131244 2.751974 6.924492 9.556193 4.165138 4.877788 6.136947 7.781423 6.019652 4.286712 5.206079 9.071884 6.568537 5.036033 7.529524 2.741527 7.623156 10.051873 8.861765 8.748986 9.890048 1.102624 4.361733 5.189955 6.179251 5.371369 6.671687 3.612149 7.550815 5.058593 6.775514 11.026977 9.441946 8.889423 0.000000 13.123561 5.197609 8.668233 2.133453 2.717962 8.511743 11.221649 4.121729 5.647747 7.466643 9.407926 6.891054 5.324746 4.671138 10.738994 7.705535 6.353019 9.101454 2.720055 9.198521 11.727826 10.476202 10.318868 11.520849 1.102755 4.399747 4.331027 5.726515 4.790655 7.364527 4.546469 8.702769 6.486389 8.280481 12.723958 11.022000 10.384953 1.798381 0.000000 11.701664 5.553204 8.143195 2.062446 3.814515 7.537910 10.324572 4.466713 5.681066 7.052249 8.273436 6.999943 4.938940 5.346774 9.664424 7.596030 5.759254 8.341771 3.320265 7.860753 10.539405 9.728974 8.899687 10.182550 1.098476 4.311506 5.009669 6.253859 5.779490 7.689417 3.971223 8.652778 5.614769 6.868801 11.581193 10.416642 8.857067 1.817689 1.817391 0.000000 C18H15BrN2O4 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 0 388.1075999999997 AuxInfo=1/0/N:14,25,23,12,13,16,17,20,21,22,8,24,9,10,11,15,18,19,1,7,6,5,4,2,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.1/rA:40BrOOOO1N2N2CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2;s3;s6;s9;s9;s8;s7s11;s10s12;s10s13;s3s6;s4s5s8;s11;s15;s7s18;s20;s1s21s23;s4;s8;s14;s14;s14;s12;s13;s16;s17;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3663918 0.0527531 0.0471744 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= 16110 NPrTT= 82770 LenC2= 12692 LenP2D= 39149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 5.57D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1116.90994719876 -1116.83296117599 0.076986022779 -1117.11072052658 -0.277759350597 -1117.09896545721 0.011755069375 -1117.24060033434 -0.141634877132 -1117.26434402910 -0.023743694760 -1117.26653817545 -0.002194146349 -1117.26717766733 -0.000639491879 -1117.26723655174 -0.000058884407 -1117.26724084741 -0.000004295674 -1117.26724149625 -0.000000648845 -1117.26724164433 -0.000000148071 -1117.26724165840 -0.000000014076 -1117.26724165945 -0.000000001049 -1117.26724165960 -0.000000000147 -1117.26724165962 -0.000000000025 -1117.26724166 16 1.103240993308e+03 -6.457839578797e+03 2.308916012662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=796403719. IVT= 259345 IEndB= 259345 NGot= 939524096 MDV= 154333121 LenX= 154333121 LenY= 154253719 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523411 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=796156587. 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 122 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.06D+03 1.75D+01. AX will form 122 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.43D+02 3.62D+00. 120 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.12D+00 2.30D-01. 120 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.61D-03 6.14D-03. 102 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.10D-07 7.51D-05. 22 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 6.12D-11 6.66D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 7.38D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 608 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.849 46.776 255.849 -8.460 21.318 118.906 727.136 118.751 543.762 -3.070 81.258 207.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4090.600S 2017-10-12T21:08:42.000+02:00 -18.83114 -18.82630 -18.80315 -18.77818 -14.03317 -14.02836 -10.04203 -10.02410 -9.98720 -9.97930 -9.97790 -9.97314 -9.97170 -9.96689 -9.96560 -9.96373 -9.94082 -9.93464 -9.93374 -9.91928 -9.91694 -9.91540 -9.91534 -9.90591 -1.02583 -1.01728 -0.97914 -0.94792 -0.91828 -0.85578 -0.81178 -0.79147 -0.75971 -0.73850 -0.71446 -0.70408 -0.69116 -0.67986 -0.66877 -0.63081 -0.60845 -0.60039 -0.57524 -0.56717 -0.55841 -0.52259 -0.51518 -0.51057 -0.48835 -0.48474 -0.47792 -0.45360 -0.44729 -0.43616 -0.42751 -0.42664 -0.42061 -0.41629 -0.40778 -0.40509 -0.39857 -0.39183 -0.38571 -0.38411 -0.38316 -0.36058 -0.35718 -0.35309 -0.34978 -0.34558 -0.34326 -0.33781 -0.33356 -0.32362 -0.31863 -0.31105 -0.29466 -0.29145 -0.27476 -0.26685 -0.26473 -0.26370 -0.24813 -0.24294 -0.23883 -0.22736 -0.21905 -0.19454 -0.11372 -0.07344 -0.07043 -0.05595 -0.05029 -0.04660 -0.02884 0.01527 0.02353 0.04054 0.04925 0.05079 0.05352 0.05894 0.08043 0.09271 0.09603 0.09661 0.10299 0.10482 0.11247 0.11917 0.12850 0.13109 0.13217 0.13990 0.14547 0.15015 0.15425 0.15621 0.15721 0.16617 0.17087 0.17118 0.17576 0.18142 0.18890 0.19842 0.20530 0.21919 0.22378 0.22699 0.22976 0.23574 0.23941 0.24529 0.24775 0.25555 0.26419 0.26961 0.27564 0.28026 0.28229 0.28696 0.29316 0.29683 0.30299 0.30578 0.31276 0.32029 0.32405 0.32490 0.33038 0.33584 0.34260 0.34738 0.35061 0.35190 0.35338 0.36163 0.36426 0.37079 0.37586 0.37957 0.38154 0.38927 0.39252 0.39389 0.40294 0.40514 0.40664 0.41024 0.41815 0.42819 0.43057 0.43843 0.44589 0.44991 0.45482 0.46355 0.47069 0.47283 0.48068 0.49696 0.50104 0.51129 0.52024 0.52533 0.53341 0.54280 0.56405 0.58096 0.59061 0.59485 0.61110 0.62354 0.63627 0.63744 0.64706 0.65383 0.66629 0.68735 0.70077 0.70570 0.71783 0.72979 0.74405 0.76457 0.76909 0.80181 0.80579 0.80780 0.82306 0.83076 0.83819 0.84584 0.86516 0.87857 0.88794 0.90681 0.92333 0.92362 0.93052 0.94340 0.94954 0.96003 0.97611 0.98306 0.99188 1.01400 1.01795 1.02015 1.03447 1.05518 1.06990 1.08754 1.09284 1.10228 1.11498 1.13701 1.15421 1.16516 1.19781 1.21825 1.25593 1.27837 1.29020 1.32290 1.33506 1.38536 1.41771 1.44438 1.50178 1.53469 1.66781 1.71645 1.74171 1.84135 7.48990 22.25195 22.27688 22.37560 22.39604 22.49021 22.50778 22.52531 22.54828 22.55217 22.56846 22.59116 22.61364 22.62079 22.62460 22.66503 22.70857 22.74618 22.77472 31.51074 31.54581 41.48817 41.51680 41.53792 41.57126 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 Br O O O O N N 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 0.025893 -0.267475 -0.288575 -0.278113 -0.203216 -0.059733 0.004250 -0.092821 0.373459 0.324188 0.120693 -0.365016 -0.345394 -0.717214 0.084962 -0.384116 -0.316451 0.192541 0.240249 -0.328934 -0.257503 -0.424464 -0.163982 -0.223010 -0.505905 0.243048 0.219071 0.243013 0.252793 0.258275 0.265643 0.261255 0.311781 0.260324 0.282204 0.269592 0.256270 0.249852 0.246259 0.236307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O O O N N C C C C C C C C C C C C C C C C C C 0.025893 -0.267475 -0.288575 -0.278113 -0.203216 -0.059733 0.004250 0.150227 0.373459 0.324188 0.120693 -0.106741 -0.079751 -0.002337 0.084962 -0.122861 -0.004670 0.192541 0.240249 -0.068610 0.024701 -0.154872 0.092288 -0.223010 0.226513 0.00000 8.71903422e-01 -1.27528892e+00 -6.12640204e-01 4.46849423e+02 4.67757420e+01 2.55848690e+02 -8.46044492e+00 2.13176456e+01 1.18906012e+02 -3.8909 -0.0010 -0.0007 -0.0006 2.1164 5.4494 14.0482 22.2510 30.0415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8688 22.1577 30.0215 32.4366 42.1501 58.6745 70.1387 105.6694 108.1792 130.0800 150.4226 157.1509 178.3663 191.2337 193.4099 206.8372 230.7483 243.4141 261.5624 289.4061 305.9012 317.6612 351.5265 373.4755 394.3869 413.5232 422.2305 433.1127 487.6843 490.4093 516.1731 525.0312 554.3023 555.6193 585.0087 615.7762 631.8920 654.1795 666.1810 691.3696 707.6876 715.0924 751.0056 777.9290 785.4606 800.7436 821.3885 830.9827 833.3135 839.0869 888.5395 888.8698 901.6523 908.5532 939.8483 954.3416 967.3075 967.9580 970.9314 1001.4417 1029.1095 1046.2096 1079.6249 1102.2889 1113.1908 1114.9123 1119.9025 1143.3322 1147.7972 1149.7148 1174.2628 1185.4702 1206.8853 1227.4982 1260.3027 1281.3903 1299.8377 1321.9929 1328.3698 1334.7071 1361.3019 1378.3106 1390.6592 1403.2272 1421.6741 1422.9267 1424.6572 1453.9386 1462.3564 1464.2414 1465.1504 1473.5729 1483.1946 1519.6755 1540.1565 1589.7859 1598.5445 1613.5328 1662.0042 3002.4829 3008.1728 3018.8881 3104.0236 3111.8478 3117.3833 3154.6229 3155.1494 3157.8966 3159.9204 3160.7340 3177.9333 3180.5721 3180.8719 3208.1225 5.8000 5.7142 6.2366 8.2369 5.6347 5.1351 5.8091 2.9129 1.2884 4.9837 7.5636 4.5018 4.6814 6.9026 5.0881 2.6046 1.6964 2.7230 5.6757 5.4133 7.0145 4.6339 7.6688 7.4570 5.1010 4.0169 3.2970 5.3902 4.5196 4.7946 2.6718 7.2647 4.1181 7.6462 7.9840 8.6179 7.0268 3.8972 4.0917 7.4902 5.7241 4.5533 5.3205 3.1304 5.7213 3.6663 1.2763 1.6213 6.9003 1.5919 5.4584 1.6107 5.2378 1.4567 3.7790 1.3376 4.0866 1.4621 1.3354 2.7985 2.2372 2.0284 2.0230 3.1634 1.3675 1.2931 1.8290 2.3563 2.1679 1.4432 2.3880 1.4494 3.0742 2.1922 2.2068 2.7270 1.3752 1.3755 1.3494 2.9617 3.6846 6.0976 1.2280 5.7394 2.2400 1.5189 3.5982 1.0492 1.0515 1.0750 3.6014 1.0539 2.4305 8.2496 8.2368 8.0348 7.3640 6.3588 9.2412 1.0351 1.0295 1.0851 1.0997 1.1048 1.1015 1.0928 1.1051 1.0883 1.0893 1.0897 1.0962 1.0976 1.0950 1.0943 0.0007 0.0017 0.0033 0.0051 0.0059 0.0104 0.0168 0.0192 0.0089 0.0497 0.1008 0.0655 0.0878 0.1487 0.1121 0.0657 0.0532 0.0951 0.2288 0.2671 0.3867 0.2755 0.5583 0.6128 0.4675 0.4047 0.3463 0.5957 0.6333 0.6794 0.4194 1.1799 0.7455 1.3908 1.6099 1.9253 1.6531 0.9826 1.0699 2.1094 1.6891 1.3718 1.7680 1.1162 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