Gaussian 09 GINC-KIMIK2033 CBGUSER 000094913 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.0103999999999 0 1 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11818.inp" -scrdir="/scratch/" chk=000094913.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094913 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 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 8 4 5 4 8 13 14 15 16 7 9 7 10 12 17 18 19 11 20 11 21 22 23 24 25 1.9466 1.4269 1.3609 1.5228 1.5169 1.0975 1.0977 1.098 1.0963 1.395 1.3949 1.3949 1.3949 1.4912 1.0874 1.0935 1.0933 1.3948 1.0859 1.3949 1.0867 1.0861 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 8 8 13 2 2 2 3 3 15 2 2 7 7 7 10 5 5 6 1 1 1 3 3 18 5 5 11 6 6 11 9 9 10 6 6 6 23 23 24 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 13 14 13 14 14 3 15 16 15 16 16 7 9 9 10 12 12 6 17 17 3 18 19 18 19 19 11 20 20 11 21 21 10 22 22 23 24 25 24 25 25 117.0752 111.3461 109.3499 109.1283 110.7251 110.6858 105.4228 109.853 111.3037 108.8551 107.6341 109.8918 109.2895 120.0136 119.9921 119.9943 120.0044 119.994 120.0016 119.9936 119.6478 120.3585 109.8091 106.4389 106.6996 112.059 112.0134 109.5317 120.0094 122.37 117.5984 120.0018 120.7026 119.2956 119.9966 120.0316 119.9707 111.1152 110.068 111.1934 108.7231 106.9825 108.6568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 8 8 8 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 2 2 9 9 2 2 7 7 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 20 20 6 6 21 21 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 4 4 4 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 3 15 16 7 9 2 15 16 2 15 16 2 15 16 1 18 19 1 18 19 1 18 19 6 17 6 17 11 20 11 20 5 17 5 17 11 21 11 21 23 24 25 23 24 25 10 22 10 22 9 22 9 22 150.966 31.8551 -88.6654 -150.0344 30.0037 -179.1859 -57.8478 61.0756 58.1347 179.4728 -61.6039 -56.7082 64.6299 -176.4468 178.2271 60.1597 -63.4088 -59.8874 -177.9548 58.4767 56.6511 -61.4163 175.0153 -179.9692 0.1409 -0.0073 -179.8972 179.9709 1.7305 0.009 -178.2314 0.0048 179.8939 179.963 -0.1479 -0.0041 -179.979 -179.9622 0.0628 -31.586 88.9059 -150.6345 148.3722 -91.1359 29.3237 -0.0083 -179.6306 178.3148 -1.3075 0.0058 179.6283 179.9811 -0.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 4753 NPrTT= 23496 LenC2= 4443 LenP2D= 15106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 7.06D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00292 0.00421 0.00567 0.01646 0.02055 0.02155 0.02157 0.02157 0.02158 0.02162 0.02165 0.02220 0.02437 0.03837 0.04999 0.05207 0.05623 0.05687 0.05753 0.07169 0.07293 0.08076 0.11104 0.11897 0.13760 0.14931 0.15878 0.15998 0.16000 0.16003 0.16005 0.16015 0.16057 0.16187 0.16611 0.21323 0.22002 0.22223 0.22503 0.23070 0.23645 0.24040 0.24947 0.29321 0.30410 0.30833 0.33731 0.33934 0.33976 0.34051 0.34186 0.34192 0.34287 0.34333 0.34424 0.34738 0.35141 0.35224 0.35290 0.35888 0.40354 0.42335 0.43891 0.46058 0.46500 0.46661 0.48921 0.54469 RFO step: Lambda=-7.54002080D-08. 1 2 3 0.01991747 0.00060775 0.00000042 0.00058586 0.00000046 0.00000033 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 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 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 3.83758 2.77596 2.66327 2.90579 2.89438 2.08639 2.08642 2.09910 2.09894 2.67668 2.67516 2.66808 2.68853 2.87133 2.06985 2.08153 2.08152 2.67400 2.06712 2.66334 2.07155 2.07116 2.08550 2.09251 2.08770 2.05234 1.93145 1.90371 1.90263 1.92546 1.92553 1.87393 1.85136 1.91882 1.91801 1.93995 1.94054 1.89508 2.00712 2.17092 2.10514 2.07205 2.10648 2.10454 2.10667 2.06484 2.11167 1.93472 1.82543 1.82581 1.97124 1.97124 1.92437 2.06914 2.12307 2.09097 2.10055 2.08809 2.09455 2.11281 2.07903 2.09135 1.94879 1.93642 1.94299 1.87530 1.88645 1.87053 -3.13966 1.04450 -1.04039 3.13045 -0.00756 -3.13777 -1.05255 1.06084 1.02411 3.10933 -1.06047 -1.01708 1.06815 -3.10165 -3.14030 1.10091 -1.09784 -1.03187 -3.07384 1.01059 1.03574 -1.00623 3.07820 -3.14098 -0.00079 -0.00283 3.13736 3.13809 0.00001 0.00028 -3.13780 0.00513 -3.13502 -3.12035 0.02269 -0.00498 3.13509 3.12051 -0.02260 -0.37270 1.71874 -2.48286 2.78531 -1.40644 0.67515 -0.00015 -3.13772 3.13799 0.00042 0.00254 3.14009 -3.13752 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00001 -0.00037 -0.00019 0.00010 0.00004 -0.00002 -0.00004 0.00007 0.00064 -0.00034 -0.00050 0.00052 -0.00001 -0.00008 0.00003 0.00001 0.00042 -0.00002 -0.00059 0.00007 0.00000 -0.00038 -0.00010 0.00050 -0.00022 -0.00016 -0.00018 0.00032 0.00012 0.00000 -0.00009 0.00024 -0.00028 0.00009 0.00007 -0.00003 -0.00009 -0.00001 0.00021 -0.00020 0.00010 0.00120 -0.00129 0.00001 -0.00004 0.00002 0.00014 0.00013 0.00027 0.00002 -0.00031 -0.00019 0.00013 0.00018 -0.00032 -0.00008 -0.00011 0.00020 0.00004 -0.00024 0.00020 0.00039 0.00021 -0.00059 0.00106 -0.00022 -0.00086 -0.00136 -0.00143 -0.00121 0.00075 0.00090 -0.00390 -0.00405 -0.00414 -0.00383 -0.00398 -0.00407 -0.00380 -0.00395 -0.00404 0.00004 -0.00023 0.00028 -0.00022 -0.00048 0.00002 -0.00025 -0.00052 -0.00001 -0.00018 0.00003 -0.00032 -0.00011 0.00044 0.00057 0.00059 0.00072 -0.00034 -0.00055 -0.00153 -0.00174 0.00072 0.00062 0.00193 0.00183 0.06309 0.06483 0.06351 0.06187 0.06361 0.06229 -0.00021 -0.00031 -0.00033 -0.00043 -0.00045 -0.00035 -0.00035 -0.00026 0.00026 0.00003 0.00018 0.00015 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00006 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00012 -0.00019 0.00004 0.00009 0.00001 0.00019 -0.00021 0.00005 -0.00003 -0.00001 -0.00005 -0.00009 0.00014 -0.00006 -0.00004 0.00011 -0.00004 -0.00007 0.00011 -0.00002 -0.00002 -0.00013 -0.00008 0.00010 0.00013 -0.00009 -0.00011 0.00020 0.00007 -0.00003 -0.00003 -0.00001 0.00005 -0.00003 -0.00007 0.00006 0.00004 -0.00002 -0.00003 0.00002 0.00087 0.00071 0.00073 0.00037 -0.00024 -0.00130 -0.00104 -0.00104 -0.00104 -0.00077 -0.00077 -0.00119 -0.00093 -0.00092 -0.00185 -0.00176 -0.00196 -0.00203 -0.00194 -0.00213 -0.00202 -0.00193 -0.00212 0.00007 -0.00011 0.00066 0.00048 -0.00005 -0.00035 -0.00070 -0.00100 -0.00016 0.00002 -0.00069 -0.00050 -0.00027 -0.00010 0.00025 0.00042 0.00293 0.00290 0.00299 0.00240 0.00237 0.00246 0.00026 -0.00002 0.00055 0.00027 0.00022 0.00051 0.00005 0.00033 -0.00019 0.00002 -0.00019 -0.00005 0.00007 0.00002 -0.00001 -0.00002 0.00007 0.00062 -0.00035 -0.00050 0.00054 0.00002 -0.00007 0.00001 0.00001 0.00038 0.00001 -0.00053 0.00008 0.00001 -0.00032 -0.00012 0.00050 -0.00021 -0.00017 -0.00021 0.00044 -0.00007 0.00003 0.00000 0.00025 -0.00008 -0.00012 0.00012 -0.00006 -0.00010 -0.00006 0.00012 -0.00006 0.00004 0.00116 -0.00118 -0.00003 -0.00010 0.00013 0.00012 0.00010 0.00015 -0.00006 -0.00021 -0.00006 0.00004 0.00008 -0.00012 -0.00002 -0.00014 0.00016 0.00003 -0.00019 0.00017 0.00031 0.00027 -0.00055 0.00104 -0.00025 -0.00084 -0.00049 -0.00073 -0.00048 0.00113 0.00066 -0.00520 -0.00509 -0.00518 -0.00486 -0.00475 -0.00484 -0.00499 -0.00487 -0.00496 -0.00182 -0.00199 -0.00168 -0.00225 -0.00242 -0.00211 -0.00227 -0.00245 -0.00214 -0.00011 -0.00008 0.00034 0.00037 0.00039 0.00022 -0.00011 -0.00028 -0.00050 -0.00053 -0.00222 -0.00224 0.00045 0.00052 0.00218 0.00225 0.06602 0.06774 0.06650 0.06427 0.06598 0.06475 0.00005 -0.00033 0.00022 -0.00016 -0.00022 0.00016 -0.00030 0.00008 3.83739 2.77598 2.66309 2.90574 2.89444 2.08642 2.08641 2.09908 2.09902 2.67729 2.67481 2.66757 2.68908 2.87134 2.06979 2.08155 2.08153 2.67438 2.06713 2.66281 2.07163 2.07117 2.08518 2.09239 2.08820 2.05213 1.93127 1.90350 1.90307 1.92538 1.92557 1.87393 1.85160 1.91873 1.91789 1.94007 1.94048 1.89498 2.00706 2.17104 2.10508 2.07209 2.10764 2.10336 2.10664 2.06473 2.11181 1.93485 1.82553 1.82596 1.97117 1.97103 1.92431 2.06918 2.12315 2.09085 2.10053 2.08795 2.09471 2.11283 2.07883 2.09151 1.94910 1.93670 1.94245 1.87634 1.88620 1.86970 -3.14015 1.04378 -1.04086 3.13157 -0.00690 3.14021 -1.05764 1.05566 1.01924 3.10458 -1.06531 -1.02206 1.06328 -3.10661 3.14106 1.09892 -1.09952 -1.03411 -3.07626 1.00848 1.03347 -1.00868 3.07607 -3.14109 -0.00088 -0.00249 3.13772 3.13847 0.00023 0.00017 -3.13808 0.00462 -3.13555 -3.12257 0.02045 -0.00454 3.13561 3.12269 -0.02035 -0.30668 1.78648 -2.41635 2.84958 -1.34045 0.73990 -0.00010 -3.13805 3.13821 0.00026 0.00232 3.14024 -3.13782 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.108889 0.019922 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.409216e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 8 4 5 4 8 13 14 15 16 7 9 7 10 12 17 18 19 11 20 11 21 22 23 24 25 2.0308 1.469 1.4093 1.5377 1.5316 1.1041 1.1041 1.1108 1.1107 1.4164 1.4156 1.4119 1.4227 1.5194 1.0953 1.1015 1.1015 1.415 1.0939 1.4094 1.0962 1.096 1.1036 1.1073 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 8 8 13 2 2 2 3 3 15 2 2 7 7 7 10 5 5 6 1 1 1 3 3 18 5 5 11 6 6 11 9 9 10 6 6 6 23 23 24 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 8 8 8 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 2 2 9 9 2 2 7 7 10 10 12 12 7 7 12 12 7 7 7 10 10 10 5 5 20 20 6 6 21 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 4 4 4 5 5 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 3 15 16 7 9 2 15 16 2 15 16 2 15 16 1 18 19 1 18 19 1 18 19 6 17 6 17 11 20 11 20 5 17 5 17 11 21 11 21 23 24 25 23 24 25 10 22 10 22 9 22 9 -179.8895 59.8457 -59.6098 179.3613 -0.4329 180.2187 -60.3065 60.7815 58.6769 178.1516 -60.7604 -58.2743 61.2005 -177.7115 180.0738 63.0775 -62.9017 -59.1216 -176.118 57.9028 59.3437 -57.6527 176.3681 -179.9647 -0.0454 -0.162 179.7572 179.7991 0.0007 0.0158 -179.7825 0.2938 -179.6233 -178.7829 1.3 -0.2855 179.6273 178.7923 -1.2949 -21.3541 98.4767 -142.2572 159.5864 -80.5828 38.6833 -0.0085 -179.7782 179.7936 0.024 0.1456 179.9136 -179.7669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.253437 0.000000 2.844543 2.414722 0.000000 4.244514 1.426912 1.522804 0.000000 6.437270 1.360910 3.623037 2.378214 0.000000 8.616329 3.658579 5.884041 4.750389 2.416037 0.000000 7.366403 2.386910 4.621020 3.614789 1.394997 1.394892 0.000000 1.946587 3.760386 1.516883 2.510276 4.834735 7.113976 5.945896 0.000000 6.970982 2.386599 4.262602 2.783316 1.394937 2.789655 2.416084 5.162794 0.000000 9.021896 4.150705 6.297917 4.965490 2.789796 1.394893 2.416079 7.340736 2.415849 0.000000 8.280746 3.658380 5.606910 4.152869 2.416074 2.416016 2.789898 6.473708 1.394773 1.394857 0.000000 9.712817 4.886625 7.057065 6.072277 3.781655 1.491183 2.499803 8.354658 4.280838 2.499899 3.781650 0.000000 3.016670 2.651020 1.097478 2.151947 3.998993 6.252773 4.911166 2.164174 4.779583 6.778494 6.149914 7.359983 0.000000 2.986058 2.636658 1.097721 2.149290 3.720535 5.716515 4.452407 2.163864 4.551685 6.289079 5.794125 6.742343 1.746487 0.000000 4.503298 2.092870 2.130156 1.097995 2.527515 4.662708 3.727259 2.704428 2.595203 4.699641 3.818844 6.012349 3.042760 2.479396 0.000000 4.578439 2.061358 2.158007 1.096345 2.872176 5.260967 4.217836 2.764519 2.932372 5.293966 4.299599 6.652796 2.494971 3.059436 1.789660 0.000000 7.266592 2.624018 4.644972 3.950236 2.151525 2.158989 1.087361 6.077199 3.399124 3.403879 3.877243 2.713003 4.788499 4.315402 4.217948 4.656281 0.000000 2.487904 4.096625 2.177739 2.787097 4.944383 7.085462 6.046225 1.093493 5.097845 7.193255 6.295599 8.338869 3.086010 2.538999 2.525731 3.145164 6.284261 0.000000 2.491537 4.121131 2.177066 2.812012 5.183067 7.554157 6.414793 1.093348 5.338416 7.661439 6.664382 8.872496 2.520448 3.084291 3.120087 2.619804 6.633623 1.786214 0.000000 6.594193 2.669651 4.048153 2.538265 2.178798 3.874661 3.415392 4.690323 1.085948 3.383020 2.127925 5.365737 4.599914 4.554913 2.311414 2.360446 4.316699 4.606096 4.689654 0.000000 10.056648 5.237322 7.361633 6.019878 3.876419 2.162058 3.405523 8.362613 3.395837 1.086683 2.147063 2.718903 7.862605 7.333632 5.689695 6.315897 4.308793 8.156369 8.673988 4.267078 0.000000 8.853821 4.537470 6.292254 4.805736 3.400522 3.400069 3.876013 6.978559 2.154395 2.153822 1.086128 4.652136 6.882978 6.569719 4.368552 4.792795 4.963359 6.714326 7.065165 2.441641 2.469189 0.000000 9.719260 4.928288 7.090388 6.240828 4.027983 2.144767 2.659457 8.485409 4.785567 3.358300 4.519895 1.095284 7.243369 6.746864 6.354229 6.829100 2.473296 8.595706 9.010798 5.854134 3.694804 5.461655 0.000000 9.776284 5.309363 7.267042 6.390569 4.259669 2.131125 3.007230 8.507526 4.768919 3.023360 4.271001 1.094523 7.668581 6.814637 6.199648 7.093901 3.115880 8.392906 9.129009 5.838159 3.149724 5.103077 1.779678 0.000000 10.680458 5.718631 7.971808 6.882203 4.526410 2.145780 3.366376 9.240983 4.786840 2.651683 4.023267 1.095341 8.268222 7.731716 6.801490 7.356703 3.701687 9.207732 9.691297 5.841993 2.463047 4.719774 1.760749 1.778986 0.000000 2.3850134 0.1680082 0.1607062 -9.90954 -9.90155 -9.89644 -9.89398 -9.89104 -9.88520 -0.99380 -0.78746 -0.77771 -0.72321 -0.70328 -0.67462 -0.62455 -0.62001 -0.55951 -0.54819 -0.52409 -0.48202 -0.46022 -0.44143 -0.43392 -0.41197 -0.39656 -0.39006 -0.37917 -0.36739 -0.36512 -0.34695 -0.34227 -0.32810 -0.31535 -0.31206 -0.30766 -0.28628 -0.26265 -0.24404 -0.24386 -0.21961 -0.19507 -0.04274 -0.03224 -0.02066 0.03764 0.03921 0.04735 0.07533 0.08968 0.10244 0.10413 0.10954 0.11965 0.13841 0.14518 0.15006 0.15279 0.16241 0.16762 0.17254 0.17365 0.18269 0.18378 0.19620 0.21493 0.21971 0.23396 0.23656 0.24736 0.25551 0.26611 0.27290 0.28610 0.29685 0.30515 0.32181 0.32536 0.33333 0.33915 0.35805 0.35938 0.37597 0.37764 0.39482 0.40452 0.40698 0.41385 0.41450 0.42914 0.44001 0.44651 0.45841 0.46268 0.46473 0.47540 0.49175 0.50326 0.54590 0.54929 0.58602 0.64101 0.66116 0.66354 0.68374 0.74223 0.75988 0.82160 0.85724 0.88434 0.89825 0.91000 0.93282 0.94721 0.97013 0.97924 1.00409 1.02207 1.04517 1.06828 1.09114 1.09331 1.10883 1.12683 1.13257 1.15411 1.19430 1.26226 1.29175 1.31906 1.37989 1.47899 1.79121 6.77643 22.29795 22.47731 22.54058 22.56238 22.56281 22.63378 22.65383 22.67513 22.70817 22.80658 41.57224 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 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 -18.78885 -9.95905 -9.95876 -9.95395 -9.91068 -9.90954 -9.90155 -9.89644 -9.89398 -9.89104 -9.88520 -0.99380 -0.78746 -0.77771 -0.72321 -0.70328 -0.67462 -0.62455 -0.62001 -0.55951 -0.54819 -0.52409 -0.48202 -0.46022 -0.44143 -0.43392 -0.41197 -0.39656 -0.39006 -0.37917 -0.36739 -0.36512 -0.34695 -0.34227 -0.32810 -0.31535 -0.31206 -0.30766 -0.28628 -0.26265 -0.24404 -0.24386 -0.21961 -0.19507 -0.04274 -0.03224 -0.02066 0.03764 0.03921 0.04735 0.07533 0.08968 0.10244 0.10413 0.10954 0.11965 0.13841 0.14518 0.15006 0.15279 0.16241 0.16762 0.17254 0.17365 0.18269 0.18378 0.19620 0.21493 0.21971 0.23396 0.23656 0.24736 0.25551 0.26611 0.27290 0.28610 0.29685 0.30515 0.32181 0.32536 0.33333 0.33915 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21192 0.77023 1.09183 1.21358 1.36204 0.30254 0.41420 0.54588 0.02746 0.02139 0.02528 1.13218 0.85950 0.93544 0.88672 0.98212 1.23713 1.26432 0.13764 0.38852 0.42640 1.17423 0.81415 0.72743 0.60051 0.84928 0.89739 0.94352 0.03938 0.13582 0.18620 1.17433 0.81417 0.74547 0.60419 0.80111 0.87078 0.94872 0.03220 0.12216 0.16832 1.17438 0.81398 0.77925 0.24267 0.80275 0.95842 0.81060 -0.03796 -0.09739 0.17696 1.17438 0.81402 0.76243 0.33428 0.90722 0.92321 0.76811 -0.18068 -0.19144 0.17675 1.17428 0.81401 0.74595 0.55158 0.91329 0.93371 0.81193 0.12890 0.25358 0.23773 1.17435 0.81420 0.72375 0.80430 0.79282 0.87417 0.96633 0.10609 0.15521 0.29510 1.17427 0.81412 0.74695 0.51908 0.92977 0.91486 0.82067 0.08408 0.12419 0.26776 1.17433 0.81407 0.74941 0.53511 0.92745 0.91633 0.80043 0.22084 0.05160 0.24726 1.17438 0.81407 0.75519 0.51282 0.91165 0.94445 0.76575 -0.01498 0.13179 0.22520 1.17415 0.81430 0.72586 0.71674 0.90986 0.91379 0.93244 0.19332 0.19813 0.23140 0.51289 0.23766 0.51219 0.24215 0.51817 0.27711 0.52150 0.27207 0.51605 0.22471 0.51414 0.20655 0.51426 0.20497 0.52105 0.22892 0.52058 0.24064 0.52124 0.25053 0.51379 0.25973 0.51198 0.25050 0.51375 0.26110 -1.5588 1.7497 0.5948 2.4176 -89.7062 -76.2524 -84.7203 7.3086 -3.3996 -0.1208 -6.1466 7.3072 -1.1607 7.3086 -3.3996 -0.1208 -294.6145 24.4401 -18.2724 -60.4525 22.6725 -11.5784 -51.1885 5.9417 -6.0155 -2.2620 -6416.2087 -552.6429 -201.0689 118.0667 -174.2552 65.1622 15.3035 -82.6750 7.9291 -1037.4912 -1041.5174 -132.4684 9.8550 -30.3566 36.6402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340521 0.000000 2.946894 2.402758 0.000000 4.353860 1.468974 1.537677 0.000000 6.677116 1.409342 3.731511 2.462081 0.000000 9.037324 3.698027 6.100031 4.917819 2.458034 0.000000 7.688600 2.383235 4.773927 3.729928 1.416436 1.411885 0.000000 2.030761 3.777138 1.531638 2.524393 4.971614 7.413754 6.155320 0.000000 7.239123 2.498744 4.399321 2.892274 1.415636 2.858293 2.460219 5.331238 0.000000 9.457056 4.224544 6.524148 5.137601 2.818925 1.422711 2.438852 7.654232 2.458897 0.000000 8.654123 3.758823 5.803662 4.305808 2.433354 2.457013 2.813437 6.739421 1.415020 1.409376 0.000000 10.193562 4.928200 7.305504 6.265461 3.852834 1.519442 2.547969 8.702950 4.377590 2.555858 3.850637 0.000000 3.100830 2.619918 1.104072 2.166343 3.962562 6.182105 4.825647 2.177013 4.790153 6.737206 6.146319 7.283769 0.000000 3.103011 2.615610 1.104087 2.165557 3.959948 6.183653 4.826811 2.177080 4.786698 6.738480 6.145174 7.280656 1.779256 0.000000 4.691524 2.122433 2.197937 1.110796 2.755515 5.121941 4.075337 2.793104 2.839975 5.158466 4.195415 6.519601 3.099932 2.530322 0.000000 4.693412 2.121784 2.198300 1.110713 2.753072 5.113558 4.067100 2.797413 2.841732 5.151399 4.193023 6.516289 2.528841 3.099495 1.803828 0.000000 7.531767 2.550700 4.743548 4.016809 2.162724 2.187615 1.095320 6.229614 3.438367 3.443020 3.908353 2.775986 4.647704 4.651405 4.499455 4.488505 0.000000 2.542475 4.158783 2.207839 2.836474 5.224647 7.658700 6.469433 1.101499 5.414857 7.784286 6.786283 8.992747 3.113347 2.544372 2.654224 3.215601 6.637907 0.000000 2.542799 4.160241 2.207833 2.835065 5.224714 7.655593 6.467068 1.101490 5.415144 7.780702 6.784430 8.993813 2.545817 3.113489 3.207327 2.657375 6.634430 1.807427 0.000000 6.763994 2.795057 4.121863 2.593569 2.196675 3.952060 3.460105 4.768786 1.093875 3.444417 2.176581 5.471333 4.645753 4.640896 2.348124 2.356321 4.349244 4.749806 4.751311 0.000000 10.542923 5.320498 7.614817 6.211298 3.915125 2.183652 3.433256 8.719365 3.448921 1.096217 2.175642 2.760928 7.824265 7.827158 6.187304 6.178453 4.354638 8.821114 8.815933 4.343578 0.000000 9.238409 4.659621 6.498045 4.963719 3.425607 3.448644 3.909440 7.256519 2.170928 2.173500 1.096009 4.727765 6.907518 6.906776 4.721374 4.719716 5.004329 7.211143 7.208581 2.492074 2.502737 0.000000 9.992115 4.921788 7.198005 6.345813 4.091395 2.182735 2.686111 8.664050 4.897966 3.454336 4.624183 1.103599 7.040621 7.127856 6.743602 6.642871 2.479549 9.056099 8.985452 5.975148 3.793811 5.583655 0.000000 10.647823 5.440065 7.784363 6.761791 4.391230 2.176681 3.140408 9.175806 4.873859 3.019980 4.298906 1.107309 7.868692 7.630183 6.875347 7.136046 3.316984 9.365273 9.562198 5.945818 3.082475 5.110962 1.782366 0.000000 11.035014 5.745227 8.130320 7.019876 4.583892 2.179473 3.389496 9.488240 4.894566 2.754541 4.129958 1.104761 8.066351 8.201880 7.292197 7.130614 3.718557 9.800310 9.683669 5.966334 2.585405 4.847237 1.787572 1.780182 0.000000 2.7397591 0.1548680 0.1471355 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= 144 144 144 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4753 NPrTT= 23496 LenC2= 4419 LenP2D= 14934. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 8.26D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -476.596100357560 -476.669899664544 -0.073799306984 -476.808945830632 -0.139046166088 -476.814035402184 -0.005089571553 -476.821200471838 -0.007165069654 -476.821758091527 -0.000557619689 -476.821763503564 -0.000005412037 -476.821765085874 -0.000001582310 -476.821765194795 -0.000000108922 -476.821765219039 -0.000000024244 -476.821765220267 -0.000000001228 -476.821765220473 -0.000000000206 -476.821765220493 -0.000000000020 -476.821765220487 0.000000000006 -476.821765220 14 4.663033319488e+02 -2.366301225242e+03 7.920606055376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 939524096 MDV= 880268025 LenX= 880268025 LenY= 880245975 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.13286529e-01 6.88366568e-01 2.34012769e-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 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022242844 -0.012649758 0.003330121 0.015222129 -0.033729803 -0.009576308 -0.005096052 -0.009860885 -0.006465733 0.017585560 0.010278753 0.003010517 -0.011544955 0.010858109 0.004541395 -0.005601990 -0.006273027 -0.002947281 0.005147245 -0.010212742 -0.004122709 -0.012737871 0.008902769 -0.002096067 -0.001787929 0.019953939 0.001901180 -0.007672252 0.011430861 0.003914752 -0.002534346 0.005398606 0.001930955 -0.006164472 -0.005864015 -0.002436639 0.002662059 -0.000868296 -0.005047110 -0.000898449 -0.002445543 0.004820602 -0.005481963 0.005263056 0.005327939 0.002263648 0.009288642 -0.003646025 0.002395160 -0.004905657 -0.001353445 -0.000907203 0.002660214 0.005069893 0.001701963 0.004462221 -0.003278721 0.006163662 0.001754516 -0.001554395 -0.006511375 -0.000227362 0.001452763 -0.000851743 0.006456691 0.000652996 0.000841950 -0.006294097 -0.001373409 -0.002700079 -0.005081222 0.006494309 -0.005735542 0.001704030 0.001450420 0.033729803 0.008022948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.834998889696 -476.835568111859 -0.000569222163 -476.835568017902 0.000000093957 -476.835568312052 -0.000000294151 -476.835568387722 -0.000000075670 -476.835568391578 -0.000000003856 -476.835568391929 -0.000000000351 -476.835568391978 -0.000000000049 -476.835568391983 -0.000000000005 -476.835568391992 -0.000000000009 -476.835568392 10 4.655130317999e+02 -2.339809000908e+03 7.793236004731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876894. IVT= 85191 IEndB= 85191 NGot= 939524096 MDV= 880268025 LenX= 880268025 LenY= 880245975 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= 10878 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 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 -18.793949 -9.966782 -9.964151 -9.962163 -9.918609 -9.917217 -9.908353 -9.905645 -9.898910 -9.897520 -9.891791 -0.970016 -0.778108 -0.763965 -0.716776 -0.697812 -0.670182 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0.77801 -1.12574 -0.15002 -0.30835 0.05384 0.43298 0.33463 0.26609 0.40005 0.12382 -1.48916 1.31788 0.91593 -0.52066 0.19599 0.07369 0.34551 0.01646 0.43962 0.56496 -0.04555 0.21746 -0.01001 0.06959 -0.04780 -0.05980 -0.00238 0.00884 0.00986 0.01170 -0.11384 -0.04222 0.08121 -0.00279 0.00326 0.00766 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21379 0.76863 1.05908 1.23120 1.36075 0.30192 0.45073 0.55996 0.02675 0.02249 0.02740 1.13234 0.85934 0.94461 0.91057 0.96155 1.15207 1.31485 0.16725 0.36263 0.46671 1.17427 0.81418 0.72667 0.61895 0.83034 0.88905 0.95471 0.02386 0.12386 0.20203 1.17441 0.81418 0.74476 0.62536 0.77685 0.84295 0.96414 0.03625 0.11018 0.18342 1.17448 0.81402 0.77855 0.28992 0.77856 0.94129 0.80806 -0.06389 -0.09782 0.19841 1.17445 0.81406 0.76062 0.37568 0.90708 0.91016 0.74773 -0.17840 -0.19518 0.20938 1.17433 0.81403 0.74608 0.57191 0.90859 0.92876 0.79764 0.11994 0.24213 0.25351 1.17446 0.81419 0.72666 0.80851 0.75544 0.85879 0.96772 0.10920 0.16631 0.28951 1.17431 0.81418 0.74524 0.53359 0.92876 0.90231 0.81025 0.06973 0.10790 0.29012 1.17437 0.81411 0.74872 0.55083 0.92985 0.90472 0.78530 0.19851 0.03430 0.25743 1.17442 0.81411 0.75463 0.52713 0.91058 0.93878 0.75185 -0.02666 0.12358 0.24431 1.17420 0.81433 0.72383 0.73148 0.90214 0.90359 0.92490 0.19590 0.20276 0.23164 0.50904 0.24432 0.50900 0.24448 0.51370 0.28211 0.51366 0.28144 0.51227 0.23309 0.51069 0.21409 0.51069 0.21416 0.51701 0.23764 0.51588 0.25332 0.51639 0.26234 0.51072 0.26278 0.50690 0.25747 0.50933 0.26562 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 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.022695 -0.271917 -0.357919 -0.272488 0.378425 0.474435 -0.556934 -0.670775 -0.376379 -0.398142 -0.212736 -0.804781 0.246649 0.246528 0.204195 0.204904 0.254646 0.275227 0.275148 0.245354 0.230801 0.221265 0.226499 0.235633 0.225057 0.00000 -7.26216289e-01 7.66925131e-01 9.21266662e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8459 1.9493 0.2342 2.6948 -91.3435 -76.5384 -84.5330 7.7585 0.4329 0.3379 -7.2052 7.5999 -0.3947 7.7585 0.4329 0.3379 -339.6299 22.7293 -7.3105 -65.5671 22.1252 4.1576 -51.3319 4.8441 -1.5636 -0.4222 -7141.1223 -559.5451 -132.8251 105.6704 106.5524 48.7194 -10.0875 94.4302 -19.8215 -1132.2641 -1126.5781 -125.4423 -3.7728 26.4158 31.6833 0 -476.8355684 2.389E-9 1.29E-5 -5.3569058,5.6503345,-0.2934286,5.7682832,0.3218264,0.2511939 C01 [X(C10H13Br1O1)] -0.7262163 0.7669251 0.0921267 @ 0.000003104 0.000005129 0.000016314 0.000011297 0.000023443 -0.000011085 -0.000006854 -0.000018391 0.000031290 -0.000014098 -0.000027264 0.000016932 -0.000002830 -0.000012176 -0.000020988 0.000002728 -0.000001999 0.000017124 -0.000010870 -0.000006788 0.000003754 0.000015058 0.000009232 -0.000005516 -0.000024562 0.000031559 -0.000009798 0.000000176 0.000003125 -0.000004486 0.000014563 -0.000008983 -0.000023391 -0.000009272 0.000000189 0.000005280 -0.000016526 0.000006460 0.000002100 0.000026331 0.000007068 0.000002378 -0.000011510 0.000001015 -0.000000661 0.000008742 0.000021102 -0.000004996 0.000010626 -0.000003418 0.000016967 -0.000017732 0.000021133 -0.000004275 0.000005481 -0.000015556 -0.000010108 0.000011866 -0.000008632 -0.000001728 -0.000002606 -0.000005578 -0.000007508 -0.000004790 0.000000996 -0.000014277 0.000012086 -0.000015329 0.000014029 -0.000006219 0.000004415 -0.000001408 0.000005810 -0.000010751 -0.000005944 216.0103999999999 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000094913 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9727.inp" -scrdir="/scratch/" chk=000094913-Freq.chk nprocshared=8 mem=31GB #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 000094913 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 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000088 0.000030 0.149857 0.034662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.1367703235 147 335 147 44 44 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 25 25 25 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 0 216.0103999999999 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340521 0.000000 2.946894 2.402758 0.000000 4.353861 1.468975 1.537677 0.000000 6.677117 1.409343 3.731511 2.462082 0.000000 9.037324 3.698026 6.100030 4.917819 2.458033 0.000000 7.688601 2.383235 4.773927 3.729928 1.416436 1.411884 0.000000 2.030762 3.777138 1.531638 2.524393 4.971614 7.413753 6.155321 0.000000 7.239123 2.498744 4.399321 2.892274 1.415636 2.858293 2.460220 5.331237 0.000000 9.457056 4.224544 6.524148 5.137601 2.818924 1.422711 2.438852 7.654232 2.458897 0.000000 8.654124 3.758823 5.803661 4.305808 2.433354 2.457014 2.813437 6.739421 1.415021 1.409377 0.000000 10.193563 4.928200 7.305504 6.265461 3.852834 1.519443 2.547969 8.702950 4.377590 2.555858 3.850638 0.000000 3.100831 2.619918 1.104071 2.166342 3.962562 6.182105 4.825647 2.177013 4.790153 6.737206 6.146319 7.283770 0.000000 3.103011 2.615610 1.104086 2.165556 3.959949 6.183653 4.826811 2.177080 4.786698 6.738480 6.145174 7.280656 1.779255 0.000000 4.691524 2.122433 2.197937 1.110796 2.755515 5.121940 4.075337 2.793104 2.839975 5.158466 4.195415 6.519602 3.099932 2.530321 0.000000 4.693412 2.121785 2.198300 1.110714 2.753073 5.113558 4.067101 2.797412 2.841732 5.151399 4.193023 6.516289 2.528841 3.099495 1.803828 0.000000 7.531767 2.550699 4.743547 4.016808 2.162723 2.187615 1.095319 6.229614 3.438367 3.443020 3.908353 2.775986 4.647703 4.651404 4.499454 4.488504 0.000000 2.542476 4.158783 2.207840 2.836474 5.224647 7.658700 6.469434 1.101499 5.414856 7.784286 6.786283 8.992748 3.113347 2.544372 2.654224 3.215601 6.637907 0.000000 2.542799 4.160242 2.207833 2.835065 5.224714 7.655592 6.467069 1.101490 5.415144 7.780702 6.784430 8.993813 2.545816 3.113489 3.207327 2.657375 6.634430 1.807427 0.000000 6.763994 2.795057 4.121863 2.593569 2.196676 3.952060 3.460106 4.768785 1.093875 3.444417 2.176581 5.471334 4.645753 4.640896 2.348124 2.356321 4.349244 4.749806 4.751310 0.000000 10.542924 5.320498 7.614817 6.211298 3.915125 2.183653 3.433256 8.719365 3.448921 1.096217 2.175643 2.760929 7.824265 7.827158 6.187304 6.178453 4.354639 8.821115 8.815934 4.343578 0.000000 9.238409 4.659621 6.498045 4.963719 3.425607 3.448645 3.909440 7.256519 2.170928 2.173501 1.096009 4.727766 6.907517 6.906776 4.721375 4.719717 5.004329 7.211143 7.208582 2.492074 2.502737 0.000000 9.992115 4.921787 7.198004 6.345812 4.091394 2.182735 2.686111 8.664050 4.897966 3.454336 4.624183 1.103599 7.040621 7.127856 6.743602 6.642871 2.479549 9.056098 8.985451 5.975147 3.793811 5.583655 0.000000 10.647823 5.440065 7.784363 6.761791 4.391230 2.176681 3.140407 9.175807 4.873859 3.019980 4.298907 1.107309 7.868692 7.630183 6.875347 7.136046 3.316985 9.365273 9.562198 5.945819 3.082475 5.110962 1.782366 0.000000 11.035015 5.745227 8.130320 7.019876 4.583892 2.179473 3.389496 9.488241 4.894567 2.754541 4.129959 1.104761 8.066352 8.201880 7.292197 7.130615 3.718557 9.800311 9.683669 5.966335 2.585405 4.847237 1.787572 1.780181 0.000000 C10H13BrO 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 0 216.0103999999999 AuxInfo=1/0/N:12,11,3,10,9,8,4,7,6,5,1,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3/rA:25BrOCCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s2;;s5s6;s1s3;s5;s6;s9s10;s6;s3;s3;s4;s4;s7;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.7397584 0.1548680 0.1471355 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= 4753 NPrTT= 23496 LenC2= 4419 LenP2D= 14934. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 8.26D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -476.630230019370 -476.692674712899 -0.062444693529 -476.820509219455 -0.127834506555 -476.826709505525 -0.006200286070 -476.834790060090 -0.008080554565 -476.835579623784 -0.000789563694 -476.835589861057 -0.000010237274 -476.835593828979 -0.000003967922 -476.835594091999 -0.000000263020 -476.835594124011 -0.000000032013 -476.835594128134 -0.000000004123 -476.835594128387 -0.000000000253 -476.835594128422 -0.000000000035 -476.835594128424 -0.000000000002 -476.835594128 14 4.655128968384e+02 -2.339808716644e+03 7.793234553536e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877432. IVT= 85729 IEndB= 85729 NGot= 4160749568 MDV= 4101492959 LenX= 4101492959 LenY= 4101470909 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749167 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60799227. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 5.81D-15 1.28D-09 XBig12= 2.85D+02 9.30D+00. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.81D-15 1.28D-09 XBig12= 8.35D+01 1.80D+00. 75 vectors produced by pass 2 Test12= 5.81D-15 1.28D-09 XBig12= 2.98D-01 6.16D-02. 75 vectors produced by pass 3 Test12= 5.81D-15 1.28D-09 XBig12= 9.81D-05 1.91D-03. 41 vectors produced by pass 4 Test12= 5.81D-15 1.28D-09 XBig12= 1.07D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 5.81D-15 1.28D-09 XBig12= 8.59D-13 1.74D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.28D-09 XBig12= 3.38D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.141 -5.100 120.134 -0.166 -0.198 65.979 299.185 -21.332 231.659 -0.130 -0.264 102.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.100S 2017-06-21T02:19:16.000+02:00 -18.79395 -9.96678 -9.96415 -9.96216 -9.91861 -9.91722 -9.90836 -9.90565 -9.89892 -9.89752 -9.89179 -0.97001 -0.77811 -0.76397 -0.71678 -0.69781 -0.67018 -0.62315 -0.61665 -0.55765 -0.54295 -0.52330 -0.47469 -0.45617 -0.43725 -0.42688 -0.40528 -0.39115 -0.38843 -0.37256 -0.36708 -0.36279 -0.34421 -0.33904 -0.32614 -0.31573 -0.31409 -0.30930 -0.28279 -0.27286 -0.24433 -0.24344 -0.21910 -0.19402 -0.06185 -0.03587 -0.02610 0.03772 0.04079 0.04397 0.05664 0.08404 0.09550 0.09922 0.10080 0.11610 0.13167 0.13717 0.14677 0.14942 0.15162 0.16401 0.16721 0.16855 0.17441 0.17761 0.18911 0.21099 0.21636 0.21870 0.22908 0.24844 0.25387 0.26496 0.26536 0.28369 0.28764 0.30391 0.31228 0.31956 0.32810 0.33298 0.34815 0.36227 0.36717 0.37526 0.38335 0.39428 0.40040 0.40407 0.41254 0.41410 0.42782 0.44204 0.44996 0.45260 0.46038 0.47284 0.47946 0.50059 0.51983 0.53791 0.58015 0.62238 0.64029 0.65099 0.67026 0.72514 0.76322 0.82311 0.82592 0.88294 0.89539 0.91264 0.92762 0.94476 0.96912 0.97896 1.01850 1.02744 1.04044 1.07171 1.07379 1.08777 1.09209 1.11011 1.11414 1.15674 1.18090 1.24693 1.27656 1.32818 1.36467 1.47569 1.79071 6.52017 22.28996 22.46950 22.53621 22.55021 22.55461 22.62577 22.63927 22.65308 22.69708 22.78130 41.56062 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 Br O C C C C C C C C C C H H H H H H H H H H H H H -0.022691 -0.271932 -0.357965 -0.272510 0.378461 0.474395 -0.556949 -0.670763 -0.376420 -0.398100 -0.212758 -0.804744 0.246660 0.246537 0.204199 0.204923 0.254675 0.275224 0.275149 0.245369 0.230801 0.221281 0.226490 0.235624 0.225045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C -0.022691 -0.271932 0.135231 0.136611 0.378461 0.474395 -0.302274 -0.120390 -0.131051 -0.167299 0.008523 -0.117584 0.00000 -7.54002158e-01 7.45000624e-01 2.01212349e-02 1.95141401e+02 -5.09973645e+00 1.20134499e+02 -1.66205670e-01 -1.97804489e-01 6.59793599e+01 -39.4236 0.0003 0.0005 0.0006 4.0245 7.6207 15.4868 33.3160 54.9275 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.9804 32.5928 54.9105 60.0821 102.2416 140.1010 141.1673 202.7307 211.8317 232.6302 323.4517 352.9545 443.4323 455.4591 510.5879 561.6904 595.4120 629.3953 692.7509 728.7403 766.2462 777.9703 851.6133 869.1805 888.4358 892.2387 966.6189 977.8662 983.8812 1024.5767 1027.1510 1046.4049 1056.6559 1065.0222 1100.5879 1154.2871 1156.1932 1184.1824 1230.1189 1254.5036 1257.3472 1284.8762 1297.9204 1314.5000 1376.3530 1391.8029 1396.0175 1435.9764 1455.4853 1470.8213 1473.4589 1475.3020 1480.7748 1491.4039 1590.2792 1623.4466 2943.1692 2976.9715 2999.5078 3026.3836 3047.7552 3058.0926 3087.6089 3088.4048 3123.9210 3131.6062 3143.7767 3148.8097 3165.2860 1.0174 6.2710 5.5627 2.5535 2.8074 8.4968 2.1463 4.1612 3.0806 4.9456 3.2445 4.0264 2.8655 4.1854 5.1254 3.6170 6.2852 5.3615 2.0451 6.6644 1.1196 1.4402 1.2145 1.2838 3.7183 1.5210 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