Gaussian 09 GINC-KIMIK2026 CBGUSER 000096743 EM64L-G09RevD.01 29-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 182.97730319999994 0 1 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8093.inp" -scrdir="/scratch/" chk=000096743.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 000096743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 19 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 18.9984033 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 3 1 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 6 6 7 7 8 9 4 8 4 5 6 7 8 10 11 12 13 9 14 9 15 1.8966 1.3395 1.395 1.395 1.4946 1.395 1.3948 1.0867 1.095 1.0949 1.0959 1.3948 1.0871 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 4 4 9 2 2 5 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 9 14 14 5 9 9 8 15 15 119.9931 121.8892 118.1177 121.5468 118.4609 119.9923 120.0026 121.0859 118.9115 110.6945 110.6985 111.8039 109.6704 106.9112 106.9173 120.0131 121.0538 118.9332 120.002 119.9912 120.0068 119.9921 120.0369 119.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 4 4 14 14 2 2 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 11 12 13 11 12 13 9 14 9 14 2 9 2 9 8 15 8 15 7 15 7 15 -179.9965 0.0 0.0081 -179.9955 0.0 179.9938 179.9957 -0.0105 -60.9205 60.9085 179.9991 119.0839 -119.0871 0.0036 -179.9987 -0.0034 0.0047 180.0 179.9901 -0.0047 -0.0039 -179.9987 -0.0095 -180.0 179.9952 0.0046 -179.9854 0.0051 0.0095 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2145 NPrTT= 10777 LenC2= 2105 LenP2D= 7876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 5.89D-04 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01601 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.07211 0.07321 0.15469 0.16000 0.16000 0.16003 0.16030 0.16271 0.17050 0.20367 0.22626 0.23970 0.25000 0.25004 0.25064 0.33197 0.34216 0.34243 0.34293 0.35171 0.35239 0.35288 0.41147 0.42449 0.43101 0.46455 0.46496 0.47946 0.50187 RFO step: Lambda=-1.30843121D-06. 1 2 0.00045581 0.00000028 0.00000026 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.72034 2.66098 2.68601 2.68285 2.86122 2.66519 2.65313 2.06802 2.08942 2.08943 2.08293 2.66948 2.06605 2.65272 2.06567 2.03906 2.14405 2.10008 2.08804 2.05390 2.14124 2.09550 2.09875 2.08893 1.93960 1.93960 1.93792 1.85924 1.89241 1.89240 2.09051 2.09775 2.09493 2.06581 2.07111 2.14627 2.05379 2.12203 2.10737 3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 -1.03365 1.03361 3.14157 2.10793 -2.10799 -0.00003 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14159 -0.00025 0.00042 -0.00036 -0.00007 -0.00014 0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00001 -0.00007 -0.00003 -0.00010 -0.00005 0.00016 0.00006 -0.00022 0.00003 -0.00002 -0.00002 -0.00017 0.00017 -0.00001 0.00003 0.00003 0.00013 0.00007 -0.00014 -0.00014 -0.00002 0.00008 -0.00006 -0.00002 -0.00006 0.00008 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00076 -0.00012 0.00007 -0.00026 -0.00021 -0.00029 -0.00009 -0.00005 -0.00005 -0.00014 0.00011 -0.00009 -0.00026 -0.00012 -0.00023 0.00019 0.00004 -0.00017 -0.00016 0.00033 -0.00017 0.00016 0.00001 -0.00004 -0.00004 0.00000 -0.00009 0.00009 0.00009 -0.00011 -0.00010 0.00022 -0.00026 -0.00020 0.00046 -0.00029 0.00025 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00140 0.00038 -0.00068 -0.00016 -0.00022 0.00017 0.00021 -0.00016 -0.00018 -0.00018 0.00010 -0.00019 0.00001 0.00000 -0.00005 0.00072 0.00014 -0.00086 0.00023 0.00004 -0.00028 -0.00062 0.00083 -0.00021 0.00043 0.00043 0.00049 0.00109 -0.00125 -0.00125 0.00000 0.00055 -0.00055 0.00002 -0.00018 0.00016 0.00001 -0.00016 0.00015 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00096 0.00096 0.00000 -0.00095 0.00097 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00117 0.00114 -0.00080 -0.00009 -0.00048 -0.00004 -0.00007 -0.00025 -0.00022 -0.00023 -0.00004 -0.00009 -0.00009 -0.00026 -0.00017 0.00049 0.00033 -0.00082 0.00006 -0.00012 0.00006 -0.00078 0.00098 -0.00020 0.00039 0.00039 0.00049 0.00100 -0.00116 -0.00116 -0.00012 0.00045 -0.00033 -0.00024 -0.00038 0.00063 -0.00028 0.00009 0.00019 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00088 0.00088 0.00000 -0.00087 0.00089 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 3.71917 2.66211 2.68521 2.68276 2.86074 2.66514 2.65305 2.06777 2.08920 2.08920 2.08288 2.66939 2.06596 2.65246 2.06550 2.03955 2.14438 2.09925 2.08810 2.05379 2.14130 2.09472 2.09973 2.08873 1.93999 1.93999 1.93840 1.86023 1.89125 1.89125 2.09039 2.09820 2.09460 2.06556 2.07072 2.14690 2.05351 2.12212 2.10756 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -1.03453 1.03449 3.14157 2.10706 -2.10710 -0.00002 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000099 0.001438 0.000456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352681e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 5 5 6 6 6 7 7 8 9 4 8 4 5 6 7 8 10 11 12 13 9 14 9 15 1.9687 1.4081 1.4214 1.4197 1.5141 1.4104 1.404 1.0943 1.1057 1.1057 1.1022 1.4126 1.0933 1.4038 1.0931 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 4 4 9 2 2 5 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 9 14 14 5 9 9 8 15 15 116.8294 122.845 120.3256 119.6357 117.6801 122.6842 120.0634 120.2496 119.6871 111.131 111.131 111.0344 106.5265 108.4271 108.4268 119.7772 120.1921 120.0307 118.3619 118.6656 122.9725 117.6733 121.5835 120.7432 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 4 4 14 14 2 2 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 11 12 13 11 12 13 9 14 9 14 2 9 2 9 8 15 8 15 7 15 7 179.9999 -0.0002 -0.0007 179.9992 -0.0002 -179.9998 -179.9996 0.0008 -59.2238 59.2218 179.9988 120.7756 -120.7789 -0.0019 180.0002 0.0002 0.0003 -179.9998 -180.0 0.0005 -0.0004 180.0001 0.0 -180.0 180.0 0.0 180.0001 0.0001 -0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.97730319999994 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.025345 0.000000 2.882941 3.638269 0.000000 1.896580 4.129240 1.394967 0.000000 4.182367 2.368154 1.394967 2.416069 0.000000 3.195751 4.846689 1.494631 2.526408 2.478926 0.000000 2.839809 3.637922 2.416046 1.394952 2.789617 3.800220 0.000000 4.685943 1.339465 2.416068 2.789775 1.394831 3.768791 2.415777 0.000000 4.152704 2.368034 2.789934 2.416130 2.416008 4.284036 1.394771 1.394840 0.000000 5.049064 2.598376 2.166164 3.408080 1.086706 2.688538 3.876181 2.142920 3.393325 0.000000 3.100590 5.510877 2.142370 2.851231 3.199213 1.095026 4.160963 4.406637 4.791544 3.437563 0.000000 3.100583 5.510927 2.142358 2.851176 3.199213 1.094946 4.160900 4.406613 4.791458 3.437645 1.790300 0.000000 4.289766 4.805306 2.156747 3.436639 2.567932 1.095855 4.572793 3.961628 4.780534 2.307589 1.760145 1.760149 0.000000 2.952760 4.508226 3.408188 2.166112 3.876546 4.689095 1.087063 3.393636 2.143393 4.963002 4.940531 4.940457 5.549229 0.000000 4.993507 2.616123 3.875920 3.400475 3.399918 5.369959 2.154330 2.153693 1.085986 4.286819 5.858223 5.858138 5.843501 2.464303 0.000000 2.7754641 0.6099296 0.5016449 -9.92108 -9.91991 -9.89848 -1.14460 -0.82390 -0.76733 -0.72660 -0.68233 -0.64074 -0.57567 -0.55085 -0.49277 -0.46614 -0.44548 -0.42011 -0.41079 -0.39266 -0.38650 -0.36945 -0.35127 -0.33698 -0.33575 -0.31121 -0.28172 -0.26098 -0.24304 -0.21758 -0.05330 -0.04481 -0.03454 0.03344 0.04606 0.05485 0.07097 0.08908 0.12012 0.12878 0.13531 0.14664 0.15752 0.17546 0.17570 0.19501 0.23438 0.24300 0.25442 0.26492 0.27302 0.30598 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21216 0.79408 0.96568 1.35697 1.35444 0.18490 0.50002 0.54718 0.00873 0.02958 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-0.0036 56.9559 -0.0057 0.0051 -0.0038 -326.6331 -258.3436 -117.1818 0.0001 0.0013 21.5776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.97730319999994 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.141400 0.000000 2.943393 3.720394 0.000000 1.968718 4.173140 1.421373 0.000000 4.252520 2.415005 1.419703 2.420203 0.000000 3.245908 4.959705 1.514090 2.578219 2.545330 0.000000 2.905959 3.696611 2.484845 1.410356 2.824869 3.882288 0.000000 4.733274 1.408128 2.446169 2.765064 1.403975 3.833841 2.409975 0.000000 4.239975 2.418631 2.879615 2.442026 2.467164 4.393619 1.412627 1.403760 0.000000 5.128609 2.630735 2.185980 3.424288 1.094348 2.759277 3.918827 2.165784 3.445828 0.000000 3.122787 5.643381 2.173019 2.903614 3.282233 1.105675 4.240801 4.483873 4.905994 3.533466 0.000000 3.122745 5.643407 2.173021 2.903602 3.282253 1.105677 4.240799 4.483891 4.906005 3.533492 1.772160 0.000000 4.346106 4.916502 2.169198 3.482415 2.633893 1.102239 4.654026 4.034988 4.890522 2.384461 1.791066 1.791064 0.000000 2.983532 4.589104 3.467812 2.176079 3.918083 4.753569 1.093306 3.408232 2.176397 5.012115 4.995330 4.995324 5.618058 0.000000 5.098044 2.654581 3.972542 3.443492 3.452193 5.486434 2.192683 2.175827 1.093105 4.336776 5.981332 5.981345 5.958312 2.532337 0.000000 2.6658310 0.5890193 0.4838885 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2145 NPrTT= 10777 LenC2= 2103 LenP2D= 7841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 6.77D-04 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.949080297413 -382.988367062776 -0.039286765363 -383.083270568751 -0.094903505975 -383.087636218926 -0.004365650175 -383.097137363785 -0.009501144859 -383.097508639745 -0.000371275960 -383.097516706403 -0.000008066658 -383.097518400277 -0.000001693874 -383.097518507253 -0.000000106976 -383.097518520017 -0.000000012764 -383.097518520835 -0.000000000818 -383.097518520903 -0.000000000068 -383.097518520911 -0.000000000008 -383.097518520911 -0.000000000001 -383.097518521 14 3.728965816979e+02 -1.673010484752e+03 5.256997831283e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15329223. IVT= 51643 IEndB= 51643 NGot= 939524096 MDV= 925126408 LenX= 925126408 LenY= 925115358 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.39403524e-01 -1.84565180e-01 -3.45515325e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 9 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.023604766 0.004158832 0.000000144 0.048546185 -0.009227891 -0.000000028 -0.009050951 -0.019305671 -0.000013499 0.012039785 0.006620149 0.000005772 0.014844675 -0.002386866 0.000007379 -0.001280096 -0.008216305 0.000053109 -0.000436283 0.010012690 -0.000011996 -0.043187199 0.008745329 -0.000002498 0.011951526 0.009717950 0.000011102 0.000108767 -0.005495216 -0.000002502 -0.007780970 0.000295066 0.002618024 -0.007805335 0.000295268 -0.002660096 0.003805506 -0.003312425 -0.000004610 -0.002558912 0.004073276 0.000000390 0.004408069 0.004025813 -0.000000691 0.048546185 0.012004017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.105691161986 -383.105724344663 -0.000033182677 -383.105725887550 -0.000001542887 -383.105737215771 -0.000011328221 -383.105737352420 -0.000000136649 -383.105737371071 -0.000000018650 -383.105737374635 -0.000000003564 -383.105737374735 -0.000000000100 -383.105737374772 -0.000000000037 -383.105737374775 -0.000000000003 -383.105737375 10 3.723486885436e+02 -1.659064859980e+03 5.190808204318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15328583. IVT= 51643 IEndB= 51643 NGot= 939524096 MDV= 925126408 LenX= 925126408 LenY= 925115358 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= 5356 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 O O O O O O O O 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 -24.280957 -10.001348 -9.971233 -9.948961 -9.936362 -9.931663 -9.930165 -9.907585 -1.109602 -0.816845 -0.758670 -0.725685 -0.682121 -0.642703 -0.573634 -0.547831 -0.485801 -0.459257 -0.439131 -0.410676 -0.403724 -0.392306 -0.384148 -0.367750 -0.349706 -0.337056 -0.331594 -0.316201 -0.279248 -0.261328 -0.246132 -0.221978 -0.061306 -0.054275 -0.053569 0.029076 0.045570 0.046128 0.051618 0.076475 0.113782 0.121592 0.124396 0.139775 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1.521386 0.983474 1.255667 1.449241 1.112286 1.997423 1.371147 1.333460 2.246029 1.388426 2.024281 2.321202 1.513775 2.168781 1.920747 1.432634 1.635243 1.823488 1.031161 1.526692 2.258859 2.518548 2.001729 3.329893 2.207578 2.329116 1.989584 2.290354 3.016135 3.371135 2.843384 3.070403 3.050160 2.985539 2.941261 2.949733 2.529128 3.128476 2.776679 2.704800 2.615862 2.607172 2.838181 6.428718 3.421625 57.403525 57.405778 57.408152 57.397224 57.391904 57.387873 57.381380 135.435194 3.723486885436D+02 PT262.500S 2017-06-29T01:52:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F C C C C C C C H H H H H H 0.023876 -0.169371 0.632025 -0.421239 -0.590148 -0.818846 -0.123477 0.345249 -0.399916 0.268720 0.253131 0.253163 0.232324 0.253212 0.261298 0.00000 -9.93166 -9.93016 -9.90758 -1.10960 -0.81684 -0.75867 -0.72568 -0.68212 -0.64270 -0.57363 -0.54783 -0.48580 -0.45926 -0.43913 -0.41068 -0.40372 -0.39231 -0.38415 -0.36775 -0.34971 -0.33706 -0.33159 -0.31620 -0.27925 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0.81409 0.74959 0.55602 0.90502 0.93550 0.79435 0.13520 0.22886 0.25667 1.17418 0.81431 0.72280 0.73975 0.91515 0.88606 0.93473 0.20411 0.18453 0.23111 1.17440 0.81410 0.75781 0.50333 0.90380 0.94287 0.76493 -0.06795 0.11513 0.22307 1.17453 0.81399 0.78251 0.30834 0.68669 0.96241 0.83636 0.01164 -0.12150 0.19386 1.17434 0.81417 0.75085 0.54873 0.92477 0.91842 0.78941 0.10018 0.11115 0.25157 0.50940 0.22416 0.50514 0.23953 0.50514 0.23953 0.51171 0.25805 0.51149 0.23395 0.50848 0.22706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F C C C C C C C H H H H H H 0.006813 -0.204311 0.575844 -0.384411 -0.549630 -0.806726 -0.131492 0.351160 -0.383584 0.266433 0.255326 0.255325 0.230236 0.254559 0.264457 0.00000 -2.23696439e-01 -1.93583002e-01 2.84657823e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5686 -0.4920 0.0000 0.7519 -68.0769 -52.9280 -64.0225 3.9935 -0.0001 0.0001 -6.4011 8.7478 -2.3467 3.9935 -0.0001 0.0001 74.0587 -17.6014 0.0028 35.8211 -5.1257 0.0006 32.0568 -8.7127 0.0010 0.0001 -1543.3399 -546.9433 -81.2486 65.1169 -0.0118 56.9922 0.0016 -0.0124 0.0010 -335.6360 -268.6225 -121.1170 0.0004 -0.0037 20.9602 0 -383.1057374 7.976E-9 1.845E-4 -4.7590291,6.5037464,-1.7447173,2.9690574,-0.0000513,0.0000734 C01[X(C7H6Br1F1)] -0.2236964 -0.193583 0.0000028 @ 0.000253226 -0.000036375 0.000000122 0.000416426 -0.000071466 -0.000000171 -0.000107179 0.000561509 0.000000852 -0.000165480 -0.000340025 0.000000042 -0.000085429 -0.000411887 -0.000000915 0.000016840 0.000343178 -0.000001836 -0.000036682 -0.000025924 -0.000000262 -0.000612275 0.000187597 0.000000781 0.000094728 0.000005481 -0.000000127 0.000050464 0.000107104 0.000000218 0.000131839 -0.000113748 0.000006501 0.000132430 -0.000113676 -0.000005463 -0.000125007 -0.000057244 0.000000322 0.000077570 -0.000000926 -0.000000033 -0.000041471 -0.000033600 -0.000000031 182.97730319999994 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000096743 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6BrF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.97730319999994 0 1 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21287.inp" -scrdir="/scratch/" chk=000096743-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 000096743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 19 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 18.9984033 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 3 1 0 0 0 0 0 0 0 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 (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| 0.000604 0.000186 0.001993 0.000824 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.937953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 384.5295996692 103 235 103 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.97730319999994 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.141399 0.000000 2.943393 3.720393 0.000000 1.968718 4.173140 1.421373 0.000000 4.252520 2.415005 1.419703 2.420203 0.000000 3.245908 4.959705 1.514091 2.578220 2.545331 0.000000 2.905959 3.696611 2.484845 1.410356 2.824869 3.882289 0.000000 4.733274 1.408128 2.446168 2.765063 1.403974 3.833841 2.409974 0.000000 4.239975 2.418631 2.879615 2.442026 2.467164 4.393619 1.412627 1.403761 0.000000 5.128608 2.630735 2.185980 3.424288 1.094348 2.759278 3.918827 2.165784 3.445828 0.000000 3.122787 5.643381 2.173019 2.903614 3.282233 1.105675 4.240801 4.483873 4.905994 3.533466 0.000000 3.122746 5.643407 2.173021 2.903602 3.282254 1.105678 4.240800 4.483891 4.906005 3.533493 1.772160 0.000000 4.346106 4.916502 2.169198 3.482415 2.633893 1.102238 4.654026 4.034987 4.890522 2.384461 1.791066 1.791064 0.000000 2.983532 4.589105 3.467812 2.176079 3.918084 4.753570 1.093306 3.408232 2.176397 5.012116 4.995331 4.995325 5.618059 0.000000 5.098043 2.654581 3.972541 3.443492 3.452193 5.486434 2.192683 2.175827 1.093104 4.336775 5.981332 5.981345 5.958312 2.532337 0.000000 C7H6BrF C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.97730319999994 AuxInfo=1/0/N:6,9,7,5,3,8,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s4;s2s5;s7s8;s5;s6;s6;s6;s7;s9;/rC:;;;;;;;;;;;;;;; 2.6658302 0.5890194 0.4838885 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= 2145 NPrTT= 10777 LenC2= 2103 LenP2D= 7841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 6.77D-04 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.975223016116 -383.009971298458 -0.034748282342 -383.094826800037 -0.084855501580 -383.097224886535 -0.002398086498 -383.105313211784 -0.008088325249 -383.105683292937 -0.000370081153 -383.105691803938 -0.000008511001 -383.105693420526 -0.000001616588 -383.105693595815 -0.000000175289 -383.105693626623 -0.000000030808 -383.105693629685 -0.000000003062 -383.105693630026 -0.000000000340 -383.105693630035 -0.000000000010 -383.105693630039 -0.000000000004 -383.105693630 14 3.723487346184e+02 -1.659064969920e+03 5.190809420026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15328751. IVT= 51811 IEndB= 51811 NGot= 939524096 MDV= 925126240 LenX= 925126240 LenY= 925115190 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523839 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15320376. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.73D-15 2.08D-09 XBig12= 2.50D+02 9.58D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.73D-15 2.08D-09 XBig12= 5.55D+01 1.84D+00. 45 vectors produced by pass 2 Test12= 4.73D-15 2.08D-09 XBig12= 8.19D-01 2.08D-01. 45 vectors produced by pass 3 Test12= 4.73D-15 2.08D-09 XBig12= 4.16D-04 2.53D-03. 32 vectors produced by pass 4 Test12= 4.73D-15 2.08D-09 XBig12= 6.95D-08 4.89D-05. 8 vectors produced by pass 5 Test12= 4.73D-15 2.08D-09 XBig12= 8.75D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 4.73D-15 2.08D-09 XBig12= 1.55D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.537 2.054 92.615 -0.001 0.000 38.871 246.229 1.526 174.789 -0.003 -0.001 56.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.900S 2017-06-29T01:54:58.000+02:00 -24.28096 -10.00134 -9.97123 -9.94895 -9.93635 -9.93165 -9.93016 -9.90758 -1.10960 -0.81685 -0.75867 -0.72568 -0.68212 -0.64270 -0.57363 -0.54783 -0.48580 -0.45925 -0.43913 -0.41067 -0.40372 -0.39230 -0.38415 -0.36775 -0.34970 -0.33706 -0.33159 -0.31620 -0.27925 -0.26132 -0.24613 -0.22198 -0.06130 -0.05427 -0.05356 0.02906 0.04557 0.04614 0.05165 0.07648 0.11379 0.12159 0.12439 0.13979 0.15339 0.16687 0.16738 0.18946 0.22553 0.23566 0.25107 0.25421 0.27224 0.29734 0.32526 0.33477 0.33665 0.33768 0.35431 0.35502 0.36180 0.38363 0.38959 0.40059 0.41083 0.42910 0.43211 0.45215 0.45695 0.49021 0.49477 0.55042 0.57287 0.59746 0.62681 0.68818 0.72293 0.76898 0.86811 0.88585 0.89965 0.91833 0.95930 0.96910 0.99538 1.05278 1.06036 1.09547 1.11360 1.15319 1.24055 1.26867 1.39134 1.91696 7.68142 22.24576 22.47279 22.54706 22.61603 22.62481 22.64855 22.75378 52.98129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F C C C C C C C H H H H H H 0.006815 -0.204344 0.575799 -0.384458 -0.549625 -0.806699 -0.131386 0.351238 -0.383629 0.266419 0.255320 0.255319 0.230240 0.254537 0.264453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br F C C C C C C C 0.006815 -0.204344 0.575799 -0.384458 -0.283206 -0.065820 0.123151 0.351238 -0.119175 0.00000 1.87537329e-01 2.28809661e-01 3.22808453e-06 1.28536595e+02 2.05414280e+00 9.26150547e+01 -1.42302473e-03 -2.36673506e-04 3.88705076e+01 -7.3462 -7.1728 -0.0008 -0.0007 -0.0005 8.7548 99.3493 132.9121 193.4493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.3421 132.9095 193.4492 204.6653 254.5369 306.8768 313.2616 442.1471 454.2189 529.8604 557.9225 562.1525 696.7985 710.2264 806.2163 869.1643 926.3327 937.0067 997.2616 1010.0675 1045.9568 1114.4704 1150.4158 1228.6216 1264.9404 1365.7731 1396.4517 1403.7249 1450.9814 1460.7750 1476.8424 1582.7031 1609.3405 2985.1474 3063.4065 3099.2951 3163.4014 3165.3979 3186.4163 8.1641 1.0404 5.8924 3.1406 9.4983 5.5817 7.0174 2.9015 3.7038 5.4638 3.4914 7.8788 3.4290 6.6114 1.3410 1.4362 3.7865 1.3372 2.2672 2.6665 1.5259 1.3631 1.7155 2.5390 1.6070 7.6375 3.4339 1.2326 2.5215 1.0441 1.2097 6.2780 8.0435 1.0373 1.0971 1.0996 1.0920 1.0899 1.0977 0.0475 0.0108 0.1299 0.0775 0.3626 0.3097 0.4057 0.3342 0.4502 0.9038 0.6403 1.4670 0.9809 1.9649 0.5136 0.6392 1.9144 0.6917 1.3285 1.6028 0.9835 0.9975 1.3377 2.2581 1.5150 8.3938 3.9454 1.4310 3.1277 1.3127 1.5545 9.2655 12.2742 5.4461 6.0660 6.2230 6.4384 6.4342 6.5665 0.9054 0.5716 0.8675 1.8776 1.4266 0.8237 4.3612 9.5501 2.0811 0.8927 5.0627 34.6790 0.5697 0.0763 37.0930 36.0579 6.7323 0.2475 6.5567 85.0192 11.4503 13.2726 36.3275 20.1249 13.7880 1.9551 16.8672 24.6084 49.3871 14.0255 76.5810 13.2232 21.1636 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