Gaussian 09 GINC-KIMIK2024 CBGUSER 000246577 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.7856999999999 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8000.inp" -scrdir="/scratch/" chk=000246577.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 000246577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 79 16 16 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 4 4 5 6 6 6 7 8 9 9 10 10 7 8 11 12 15 12 7 8 12 9 10 11 13 11 14 1.9008 1.9008 1.9037 1.371 0.9984 1.2036 1.4013 1.4013 1.4932 1.3972 1.3972 1.3985 1.0954 1.3985 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 1 1 6 2 2 6 7 7 11 8 8 11 3 3 9 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 8 12 12 6 9 9 6 10 10 11 13 13 11 14 14 9 10 10 5 6 6 112.4915 119.1052 120.4446 120.4442 119.3621 119.6408 120.9971 119.3623 119.6406 120.9971 118.5895 120.5989 120.8115 118.5896 120.5988 120.8116 119.1398 119.14 121.7202 121.397 109.325 129.278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 2 2 6 6 7 7 13 13 8 8 14 14 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 6 1 9 1 9 2 10 2 10 4 5 4 5 11 13 11 13 11 14 11 14 3 10 3 10 3 9 3 9 -0.0013 -179.998 -179.6369 0.4176 1.2551 -178.6903 179.6359 -0.4191 -1.2562 178.6889 -90.4601 89.5435 90.444 -89.5524 179.8667 -0.08 -0.188 179.8653 -179.8643 0.0825 0.1909 -179.8624 -179.995 -0.047 -0.0484 179.8996 179.9936 0.0456 0.0469 -179.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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= 2850 NPrTT= 13911 LenC2= 2776 LenP2D= 10028. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 5.76D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01251 0.01664 0.02029 0.02076 0.02095 0.02099 0.02110 0.02110 0.02113 0.02117 0.02119 0.14897 0.16000 0.16016 0.16745 0.18137 0.18214 0.20943 0.23507 0.24185 0.24981 0.25000 0.25000 0.25001 0.25165 0.26127 0.33458 0.34201 0.34276 0.42005 0.42245 0.45526 0.45915 0.45984 0.47628 0.48110 0.51779 0.93406 RFO step: Lambda=-1.62494370D-06. 1 2 3 0.00213446 0.00000407 0.00000000 0.00000281 0.00000089 0.00000089 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 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 3.69173 3.69174 3.69172 2.63593 1.88427 2.35469 2.67579 2.67580 2.85123 2.66370 2.66371 2.66358 2.06299 2.66359 2.06299 1.91260 2.04886 2.11687 2.11686 2.09130 2.05880 2.13309 2.09133 2.05878 2.13308 2.06176 2.10709 2.11433 2.06177 2.10709 2.11433 2.07769 2.07769 2.12781 2.15707 1.93247 2.19365 0.00055 3.14106 -3.13991 0.00273 0.03821 -3.10234 3.13993 -0.00273 -0.03818 3.10234 -1.58930 1.55119 1.59024 -1.55246 3.14137 0.00093 -0.00125 3.14150 -3.14139 -0.00096 0.00125 -3.14150 3.14128 -0.00034 -0.00148 3.14008 -3.14128 0.00034 0.00147 -3.14009 0.00002 0.00002 0.00003 -0.00065 0.00001 0.00009 0.00020 0.00019 -0.00027 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00025 -0.00002 0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00007 -0.00005 0.00010 -0.00004 -0.00006 0.00009 -0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00010 0.00034 -0.00025 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00025 0.00026 0.00010 -0.00028 0.00007 0.00032 -0.00012 -0.00012 -0.00051 -0.00005 -0.00005 -0.00003 -0.00008 -0.00003 -0.00008 -0.00057 -0.00031 0.00015 0.00015 -0.00013 -0.00019 0.00032 -0.00013 -0.00019 0.00032 -0.00028 0.00009 0.00019 -0.00028 0.00009 0.00019 -0.00011 -0.00011 0.00023 -0.00029 0.00069 -0.00040 0.00005 -0.00005 0.00026 0.00023 0.00060 0.00056 -0.00026 -0.00023 -0.00060 -0.00056 -0.00012 -0.00023 0.00023 0.00012 -0.00011 -0.00007 -0.00008 -0.00004 0.00011 0.00007 0.00008 0.00004 0.00003 -0.00008 -0.00001 -0.00012 -0.00003 0.00008 0.00001 0.00012 0.00002 0.00001 0.00013 -0.00117 0.00003 0.00010 0.00049 0.00047 -0.00060 0.00004 0.00004 0.00003 0.00009 0.00002 0.00009 0.00183 -0.00004 0.00000 0.00001 0.00001 0.00022 -0.00023 -0.00009 0.00027 -0.00018 0.00041 -0.00012 -0.00029 0.00037 -0.00009 -0.00028 0.00017 0.00017 -0.00034 -0.00039 0.00138 -0.00098 -0.00254 0.00255 0.00033 0.00025 0.00100 0.00092 -0.00036 -0.00025 -0.00103 -0.00092 -0.00300 0.00222 -0.00230 0.00292 -0.00017 -0.00035 -0.00009 -0.00028 0.00021 0.00038 0.00010 0.00027 -0.00078 -0.00007 -0.00060 0.00011 0.00078 0.00007 0.00060 -0.00010 0.00027 0.00026 0.00023 -0.00145 0.00010 0.00042 0.00036 0.00035 -0.00110 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00125 -0.00034 0.00015 0.00016 -0.00013 0.00004 0.00009 -0.00022 0.00008 0.00014 0.00013 -0.00003 -0.00010 0.00009 0.00000 -0.00009 0.00006 0.00006 -0.00011 -0.00068 0.00206 -0.00139 -0.00249 0.00250 0.00059 0.00048 0.00159 0.00148 -0.00063 -0.00048 -0.00163 -0.00149 -0.00312 0.00199 -0.00207 0.00305 -0.00028 -0.00043 -0.00018 -0.00032 0.00032 0.00045 0.00018 0.00031 -0.00075 -0.00015 -0.00061 -0.00001 0.00075 0.00015 0.00062 0.00002 3.69200 3.69200 3.69195 2.63448 1.88437 2.35511 2.67616 2.67614 2.85013 2.66369 2.66369 2.66358 2.06300 2.66358 2.06300 1.91386 2.04852 2.11702 2.11702 2.09118 2.05883 2.13318 2.09110 2.05887 2.13322 2.06189 2.10706 2.11423 2.06186 2.10709 2.11424 2.07774 2.07774 2.12770 2.15639 1.93453 2.19226 -0.00194 -3.13962 -3.13931 0.00321 0.03980 -3.10086 3.13931 -0.00321 -0.03981 3.10086 -1.59242 1.55318 1.58817 -1.54941 3.14108 0.00051 -0.00143 3.14119 -3.14107 -0.00050 0.00143 -3.14119 3.14053 -0.00049 -0.00209 3.14007 -3.14053 0.00049 0.00209 -3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000647 0.000115 0.006537 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.797357e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 7 8 11 12 15 12 7 8 12 9 10 11 13 11 14 1.9536 1.9536 1.9536 1.3949 0.9971 1.246 1.416 1.416 1.5088 1.4096 1.4096 1.4095 1.0917 1.4095 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 12 7 7 8 1 1 6 2 2 6 7 7 11 8 8 11 3 3 9 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 8 12 12 6 9 9 6 10 10 11 13 13 11 14 14 9 10 10 5 6 6 109.584 117.3913 121.2875 121.2872 119.8228 117.9603 122.2168 119.8241 117.9596 122.2162 118.1302 120.7276 121.1423 118.1306 120.7272 121.1421 119.0427 119.0427 121.9146 123.5907 110.7223 125.6869 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 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 15 15 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 2 2 6 6 7 7 13 13 8 8 14 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 6 1 9 1 9 2 10 2 10 4 5 4 5 11 13 11 13 11 14 11 14 3 10 3 10 3 9 3 0.0313 -180.0304 -179.9033 0.1564 2.189 -177.7513 179.9049 -0.1564 -2.1875 177.7512 -91.0601 88.8767 91.1139 -88.9493 179.987 0.0536 -0.0717 179.9949 -179.9885 -0.0548 0.0717 -179.9946 179.9822 -0.0197 -0.0846 179.9134 -179.9823 0.0197 0.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.7856999999999 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 5.701994 0.000000 5.701657 5.701657 0.000000 3.558361 3.558052 6.780275 0.000000 3.613927 3.614042 6.997300 2.246690 0.000000 2.861582 2.861585 4.691929 2.337503 2.440063 0.000000 1.900753 4.170109 4.161051 3.196485 3.332015 1.401332 0.000000 4.170107 1.900754 4.161052 3.196343 3.332062 1.401332 2.416161 0.000000 2.862167 4.703401 2.858761 4.438091 4.617416 2.435708 1.397228 2.802665 0.000000 4.703400 2.862166 2.858761 4.437996 4.617444 2.435708 2.802665 1.397228 2.443001 0.000000 4.163348 4.163346 1.903664 4.921885 5.119318 2.788266 2.403788 2.403786 1.398506 1.398503 0.000000 3.112071 3.112067 6.184894 1.370957 1.203644 1.493165 2.512717 2.512713 3.801878 3.801875 4.281269 0.000000 2.980435 5.798753 2.975457 5.261623 5.440942 3.429342 2.170284 3.898016 1.095355 3.435210 2.173685 4.681848 0.000000 5.798754 2.980431 2.975461 5.261486 5.440980 3.429343 3.898018 2.170284 3.435212 1.095356 2.173684 4.681844 4.339282 0.000000 4.146311 4.145987 7.768849 0.998351 2.382243 3.238002 4.081056 4.080919 5.377928 5.377830 5.899933 1.980759 6.164786 6.164639 0.000000 0.3596681 0.2733088 0.1594010 -9.99257 -9.96541 -9.95132 -9.95130 -1.05574 -0.96816 -0.86006 -0.80659 -0.80646 -0.75769 -0.72347 -0.70282 -0.62745 -0.58691 -0.56718 -0.51346 -0.48706 -0.45239 -0.43061 -0.42630 -0.41990 -0.41037 -0.39634 -0.37602 -0.35881 -0.34905 -0.32866 -0.32682 -0.29482 -0.28285 -0.28051 -0.27288 -0.27149 -0.26040 -0.24348 -0.24072 -0.08255 -0.08208 -0.08050 -0.06695 -0.03861 -0.03845 0.01049 0.02399 0.02720 0.04381 0.05228 0.05533 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-0.00035 -0.55876 0.09355 -0.00003 -0.39890 -0.32614 -0.00004 0.00017 0.13329 -0.00003 0.04841 0.00002 -0.27337 -0.00005 -0.00010 0.29958 -0.05098 0.00010 -0.07782 -0.13949 0.06049 0.00006 -0.23425 -0.00002 0.56536 -0.17027 0.11507 -0.01103 -0.00004 -0.00244 0.03223 -0.00007 -0.00011 -0.19007 -0.65232 -0.28898 0.00002 1.51078 0.00028 -0.00015 -0.97074 -0.00736 -0.00010 0.43766 -1.16111 -0.71050 -0.00303 -0.48081 0.00002 0.16785 0.33891 -0.30723 -0.14629 -0.02998 -0.00007 -0.04666 -0.02111 0.09153 0.00000 -0.03022 0.00001 -0.02205 -0.00630 0.00036 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.21482 0.79932 1.27077 1.03638 1.36455 0.41970 0.23736 0.52869 0.01852 0.01310 0.01692 1.21482 0.79932 1.27074 1.03641 1.36455 0.41968 0.23738 0.52869 0.01852 0.01310 0.01692 1.21439 0.79414 0.92378 1.38385 1.36026 0.14472 0.52425 0.54055 0.00760 0.02276 0.01613 1.13233 0.85941 0.95428 0.87246 1.06449 1.25859 1.13704 0.27201 0.50214 0.32626 1.13248 0.85918 0.97817 0.83772 1.21444 1.01009 1.17757 0.31621 0.34088 0.28595 1.17424 0.81388 0.75698 0.32883 0.90004 0.90775 0.83732 -0.02472 -0.45864 0.15558 1.17443 0.81387 0.74174 0.73485 0.91525 0.82811 0.82339 0.08789 -0.04269 0.28282 1.17443 0.81387 0.74174 0.73484 0.91525 0.82812 0.82339 0.08787 -0.04269 0.28282 1.17433 0.81402 0.75437 0.49871 0.90660 0.94168 0.78886 -0.02972 0.11733 0.19421 1.17433 0.81402 0.75437 0.49871 0.90659 0.94168 0.78886 -0.02974 0.11736 0.19421 1.17446 0.81400 0.74995 0.65267 0.79201 0.95071 0.81748 -0.05469 0.04597 0.27109 1.17452 0.81382 0.80284 0.25416 0.92873 0.74145 0.81839 0.15744 0.21934 0.08426 0.50702 0.21641 0.50702 0.21641 0.46816 0.14065 -0.4777 -0.0005 -1.3186 1.4024 -89.5841 -90.7714 -101.5934 -0.0025 -6.7813 -0.0031 4.3989 3.2116 -7.6104 -0.0025 -6.7813 -0.0031 96.0421 0.0175 -0.0138 23.5730 -0.0049 -29.1743 21.1817 0.0053 0.8337 -0.0009 -2507.0359 -1675.9986 -216.8698 -0.0562 -115.4818 -0.0117 0.1469 -8.9946 0.1868 -715.9406 -510.3914 -343.8674 0.0457 1.4506 -0.0090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7856999999999 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 5.841159 0.000000 5.782324 5.782312 0.000000 3.664127 3.665150 6.938846 0.000000 3.699079 3.700109 7.067618 2.328415 0.000000 2.927938 2.927959 4.782942 2.389885 2.454100 0.000000 1.953581 4.236764 4.224185 3.274118 3.356730 1.415968 0.000000 4.236751 1.953582 4.224190 3.274569 3.357190 1.415970 2.419663 0.000000 2.895786 4.772990 2.911474 4.538629 4.646015 2.473862 1.409572 2.819628 0.000000 4.772977 2.895778 2.911474 4.538958 4.646351 2.473857 2.819616 1.409572 2.464549 0.000000 4.213419 4.213419 1.953575 5.028427 5.146201 2.829368 2.418070 2.418078 1.409508 1.409509 0.000000 3.197413 3.197443 6.291114 1.394874 1.246047 1.508808 2.549607 2.549606 3.855664 3.855659 4.337641 0.000000 2.988839 5.864665 3.023123 5.354412 5.461744 3.460469 2.179725 3.911310 1.091687 3.454641 2.184046 4.728439 0.000000 5.864652 2.988818 3.023121 5.354907 5.462249 3.460464 3.911299 2.179721 3.454640 1.091686 2.184045 4.728433 4.358917 0.000000 4.236126 4.237688 7.912480 0.997115 2.420487 3.262897 4.137498 4.138139 5.459380 5.459872 5.987868 1.967817 6.241435 6.242200 0.000000 0.3432867 0.2660976 0.1539867 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= 128 128 128 128 128 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= 2850 NPrTT= 13911 LenC2= 2771 LenP2D= 9986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 6.54D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -458.368983575039 -458.324580586159 0.044402988880 -458.498764717730 -0.174184131570 -458.383476025457 0.115288692273 -458.560173228303 -0.176697202845 -458.581488725996 -0.021315497693 -458.581810624484 -0.000321898488 -458.581853995943 -0.000043371459 -458.581857645855 -0.000003649912 -458.581857736749 -0.000000090895 -458.581857791986 -0.000000055236 -458.581857793756 -0.000000001770 -458.581857794260 -0.000000000503 -458.581857794274 -0.000000000014 -458.581857794287 -0.000000000013 -458.581857794 15 4.305312049290e+02 -2.204798804026e+03 7.410528533460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326791. IVT= 70051 IEndB= 70051 NGot= 939524096 MDV= 904295741 LenX= 904295741 LenY= 904278659 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.87940506e-01 -1.88955392e-04 -5.18758425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 8 8 6 6 6 6 6 6 6 1 1 1 0.007420343 0.017700728 0.000152203 0.007420900 -0.017700293 0.000161489 -0.018707152 -0.000000834 -0.000202536 0.004893091 -0.000008020 -0.029150160 0.033014976 0.000023963 0.062452089 0.006533917 0.000003743 0.003502920 -0.004405590 -0.006824377 0.000365912 -0.004405351 0.006823536 0.000362821 -0.006780619 0.012490675 -0.000136058 -0.006779082 -0.012493225 -0.000129997 0.005098545 0.000001847 0.000031127 -0.022134112 -0.000019502 -0.040621761 0.000956185 -0.001732101 -0.000052285 0.000956410 0.001732815 -0.000054294 -0.003082460 0.000001046 0.003318529 0.062452089 0.014709301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.589820681827 -458.589950851285 -0.000130169458 -458.589861063368 0.000089787917 -458.589967807982 -0.000106744614 -458.589973146454 -0.000005338472 -458.589973244644 -0.000000098190 -458.589973259946 -0.000000015301 -458.589973261227 -0.000000001281 -458.589973261291 -0.000000000064 -458.589973261324 -0.000000000033 -458.589973261 10 4.299749498937e+02 -2.186214829325e+03 7.320789306432e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326791. IVT= 70051 IEndB= 70051 NGot= 939524096 MDV= 904295741 LenX= 904295741 LenY= 904278659 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= 8385 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 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 -18.833211 -18.793764 -10.068868 -10.003909 -10.003896 -9.999989 -9.975065 -9.957375 -9.957359 -1.041421 -0.962611 -0.853496 -0.796965 -0.796473 -0.753662 -0.723207 -0.703569 -0.627743 -0.586117 -0.567091 -0.512091 -0.482708 -0.451777 -0.433384 -0.426275 -0.419371 -0.403091 -0.393307 -0.374127 -0.358091 -0.353475 -0.323937 -0.322941 -0.297013 -0.281947 -0.280495 -0.273643 -0.271860 -0.263370 -0.245966 -0.243547 -0.099286 -0.087797 -0.085448 -0.082332 -0.053909 -0.052426 0.008031 0.024324 0.026072 0.042378 0.049395 0.053230 0.053935 0.056518 0.056635 0.064111 0.066848 0.113967 0.131345 0.143437 0.155673 0.189700 0.206118 0.226528 0.235352 0.241433 0.278037 0.293553 0.295046 0.321654 0.324597 0.326190 0.326535 0.344280 0.369428 0.371770 0.373345 0.378324 0.380682 0.384409 0.391963 0.397484 0.405291 0.426308 0.431326 0.449697 0.457767 0.461754 0.469373 0.477304 0.509609 0.525996 0.548085 0.570041 0.603204 0.627822 0.640449 0.690134 0.695491 0.736542 0.752842 0.778378 0.784263 0.822807 0.852470 0.908984 0.938980 0.959548 0.988412 1.049946 1.056341 1.091492 1.217008 1.325911 1.562181 1.622014 6.822264 8.217680 8.258856 22.220004 22.457336 22.501275 22.524867 22.625925 22.628002 22.750492 41.424789 41.492186 29.116036 29.116875 15.956482 15.955785 15.957336 15.957287 15.953005 15.953083 15.954650 2.517164 2.860337 1.372712 0.910258 0.850110 0.716423 1.406803 1.413548 1.761780 1.455821 1.642830 1.406749 1.310270 1.517425 2.219805 1.246100 1.202461 1.665756 0.993431 1.503908 1.261351 2.049288 0.908146 0.903594 2.369682 0.750726 0.754750 0.793131 0.787474 2.018235 1.031844 1.465023 1.474341 1.571201 1.472157 2.322830 1.471305 1.451109 1.055701 0.278580 0.585415 0.271684 0.421098 0.395986 0.841504 0.689985 0.219987 1.007724 0.246056 2.346767 1.453269 1.345417 1.444738 0.912913 1.491887 1.711799 1.151494 1.609688 1.281190 1.020776 1.830393 1.213439 1.358703 1.351966 1.653499 2.173039 2.138050 1.775054 1.254842 1.532264 1.538853 1.835337 1.450016 1.638123 2.279744 1.837078 1.456787 1.210896 1.160463 1.029661 1.372045 2.932827 1.626698 2.789966 2.939523 2.576178 2.654184 1.677385 2.667468 2.142435 2.353082 2.365856 1.979104 2.668905 2.343597 2.394355 2.724267 2.814054 3.062484 2.887544 2.784609 3.049358 2.776751 2.958442 2.601736 2.861594 4.840966 5.170702 3.245081 3.552975 3.585842 57.393151 57.398951 57.383958 57.398868 57.392622 57.391851 57.382144 105.854448 105.843841 4.299749498937D+02 PT396.200S 2018-01-29T20:00:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br O O C C C C C C C H H H 0.079870 0.079870 0.067555 -0.379009 -0.152680 0.608747 -0.359672 -0.359647 -0.160392 -0.160393 -0.213649 0.005073 0.276571 0.276571 0.391184 0.00000 -9.99999 -9.97507 -9.95737 -9.95736 -1.04142 -0.96261 -0.85350 -0.79696 -0.79647 -0.75366 -0.72321 -0.70357 -0.62774 -0.58612 -0.56709 -0.51209 -0.48271 -0.45178 -0.43338 -0.42628 -0.41937 -0.40309 -0.39331 -0.37413 -0.35809 -0.35348 -0.32394 -0.32294 -0.29701 -0.28195 -0.28050 -0.27364 -0.27186 -0.26337 -0.24597 -0.24355 -0.09929 -0.08780 -0.08545 -0.08233 -0.05391 -0.05243 0.00803 0.02432 0.02607 0.04238 0.04940 0.05323 0.05394 0.05652 0.05664 0.06411 0.06685 0.11397 0.13134 0.14344 0.15567 0.18970 0.20612 0.22653 0.23535 0.24143 0.27804 0.29355 0.29505 0.32165 0.32460 0.32619 0.32654 0.34428 0.36943 0.37177 0.37335 0.37832 0.38068 0.38441 0.39196 0.39748 0.40529 0.42631 0.43133 0.44970 0.45777 0.46175 0.46937 0.47730 0.50961 0.52600 0.54808 0.57004 0.60320 0.62782 0.64045 0.69013 0.69549 0.73654 0.75284 0.77838 0.78426 0.82281 0.85247 0.90898 0.93898 0.95955 0.98841 1.04995 1.05634 1.09149 1.21701 1.32591 1.56218 1.62201 6.82226 8.21768 8.25886 22.22000 22.45734 22.50128 22.52487 22.62593 22.62800 22.75049 41.42479 41.49219 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 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 -18.83321 -18.79376 -10.06887 -10.00391 -10.00390 -9.99999 -9.97507 -9.95737 -9.95736 -1.04142 -0.96261 -0.85350 -0.79696 -0.79647 -0.75366 -0.72321 -0.70357 -0.62774 -0.58612 -0.56709 -0.51209 -0.48271 -0.45178 -0.43338 -0.42628 -0.41937 -0.40309 -0.39331 -0.37413 -0.35809 -0.35348 -0.32394 -0.32294 -0.29701 -0.28195 -0.28050 -0.27364 -0.27186 -0.26337 -0.24597 -0.24355 -0.09929 -0.08780 -0.08545 -0.08233 -0.05391 -0.05243 0.00803 0.02432 0.02607 0.04238 0.04940 0.05323 0.05394 0.05652 0.05664 0.06411 0.06685 0.11397 0.13134 0.14344 0.15567 0.18970 0.20612 0.22653 0.23535 0.24143 0.27804 0.29355 0.29505 0.32165 0.32460 0.32619 0.32654 0.34428 0.36943 0.37177 0.37335 0.37832 0.38068 0.38441 0.39196 0.39748 0.40529 0.42631 0.43133 0.44970 0.45777 0.46175 0.46937 0.47730 0.50961 0.52600 0.54808 0.57004 0.60320 0.62782 0.64045 0.69013 0.69549 0.73654 0.75284 0.77838 0.78426 0.82281 0.85247 0.90898 0.93898 0.95955 0.98841 1.04995 1.05634 1.09149 1.21701 1.32591 1.56218 1.62201 6.82226 8.21768 8.25886 22.22000 22.45734 22.50128 22.52487 22.62593 22.62800 22.75049 41.42479 41.49219 0.00006 0.00008 -0.00037 0.00033 0.00008 -0.00020 -0.00021 0.00004 -0.00021 0.00417 0.00176 0.11999 -0.17025 0.33371 0.33386 -0.11393 0.23616 -0.06205 -0.14150 0.07824 0.06224 0.00760 0.04430 0.03368 -0.09702 -0.07284 0.02871 0.00357 0.02752 0.04571 0.01364 0.00002 0.00033 0.00074 -0.00026 -0.00273 0.00171 -0.00007 -0.00327 -0.00039 -0.00242 -0.10615 0.00010 -0.00055 0.00667 0.08173 -0.14723 -0.01825 -0.03505 -0.00724 -0.00878 -0.01539 -0.00017 -0.00819 0.00083 -0.00106 -0.01456 0.00585 -0.03373 -0.03536 -0.04955 0.00377 -0.08803 0.03655 0.06287 0.06401 -0.03522 -0.00136 0.00195 0.05411 -0.05659 -0.12125 0.01861 0.10932 -0.03697 -0.03947 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.21631 0.79261 1.27771 1.01529 1.36454 0.43869 0.23932 0.53853 0.01849 0.01264 0.01741 1.21631 0.79261 1.27773 1.01525 1.36455 0.43873 0.23929 0.53854 0.01848 0.01263 0.01741 1.21583 0.78864 0.91305 1.38159 1.36064 0.15510 0.53189 0.54751 0.00742 0.02269 0.01680 1.13240 0.85934 0.95892 0.88548 1.05650 1.25788 1.12315 0.26234 0.50190 0.33607 1.13258 0.85910 0.98247 0.85928 1.22618 1.00419 1.13230 0.34788 0.35480 0.27949 1.17428 0.81393 0.75593 0.36918 0.89356 0.89722 0.83358 -0.04000 -0.42312 0.16824 1.17451 0.81389 0.74329 0.73607 0.90273 0.80687 0.81712 0.08402 -0.02249 0.27689 1.17451 0.81389 0.74329 0.73611 0.90275 0.80686 0.81712 0.08407 -0.02247 0.27690 1.17436 0.81404 0.75600 0.50728 0.89942 0.94157 0.78508 -0.03304 0.11789 0.19954 1.17436 0.81404 0.75599 0.50728 0.89944 0.94156 0.78508 -0.03303 0.11785 0.19954 1.17454 0.81401 0.75094 0.66080 0.77100 0.94223 0.81067 -0.02341 0.02836 0.26700 1.17461 0.81385 0.80186 0.29188 0.90870 0.72612 0.80701 0.15235 0.22235 0.07160 0.50748 0.21070 0.50748 0.21071 0.47041 0.13733 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br O O C C C C C C C H H H 0.068463 0.068469 0.058853 -0.373977 -0.178247 0.557204 -0.332907 -0.333036 -0.162137 -0.162111 -0.196140 0.029672 0.281821 0.281816 0.392255 0.00000 -1.69439182e-01 -1.86804569e-04 -5.33131677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4307 -0.0005 -1.3551 1.4219 -89.2764 -91.2838 -102.4702 -0.0003 -6.7640 -0.0048 5.0671 3.0596 -8.1267 -0.0003 -6.7640 -0.0048 103.3172 0.0352 1.3860 23.9906 0.0147 -28.3429 21.3990 0.0142 1.1847 -0.0075 -2561.2331 -1743.5964 -225.0921 -0.0419 -106.3043 -0.0534 0.1907 4.4738 0.2416 -743.1814 -529.9141 -359.3104 0.0358 4.7107 -0.0159 0 -458.5899733 9.716E-9 2.244E-4 3.7672457,2.2747749,-6.0420206,-0.0002087,-5.0289018,-0.0035673 C01 [X(C7H3Br3O2)] -0.1694392 -0.0001868 -0.5331317 @ 0.000022495 0.000007889 -0.000012845 0.000029374 -0.000002056 -0.000013854 -0.000030173 0.000000084 0.000010203 -0.000018150 -0.000036312 0.000836594 -0.000001353 -0.000046210 0.000117853 0.000459980 -0.000048773 0.000182730 -0.000096730 0.000265361 0.000008489 -0.000113271 -0.000251727 0.000009530 0.000090588 -0.000130559 0.000005838 0.000089415 0.000126044 0.000006005 -0.000148799 -0.000001025 -0.000034915 -0.000259919 0.000117305 -0.000985379 -0.000019343 0.000009677 -0.000001408 -0.000020938 -0.000009572 -0.000001476 0.000016825 -0.000000126 -0.000127366 355.7856999999999 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246577 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3Br3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.7856999999999 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8346.inp" -scrdir="/scratch/" chk=000246577-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 000246577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 79 16 16 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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| 0.000988 0.000225 0.008449 0.002834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.415256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.5709828314 129 285 129 41 41 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 0 355.7856999999999 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; 0.000000 5.841158 0.000000 5.782324 5.782312 0.000000 3.664128 3.665149 6.938846 0.000000 3.699078 3.700109 7.067618 2.328414 0.000000 2.927938 2.927959 4.782943 2.389885 2.454100 0.000000 1.953580 4.236764 4.224185 3.274118 3.356730 1.415968 0.000000 4.236751 1.953582 4.224190 3.274569 3.357190 1.415970 2.419663 0.000000 2.895786 4.772990 2.911474 4.538630 4.646015 2.473863 1.409572 2.819628 0.000000 4.772978 2.895778 2.911474 4.538958 4.646351 2.473858 2.819617 1.409572 2.464549 0.000000 4.213419 4.213418 1.953575 5.028427 5.146200 2.829368 2.418070 2.418078 1.409508 1.409509 0.000000 3.197413 3.197442 6.291114 1.394873 1.246047 1.508808 2.549608 2.549606 3.855664 3.855659 4.337641 0.000000 2.988839 5.864664 3.023123 5.354412 5.461743 3.460469 2.179724 3.911310 1.091686 3.454641 2.184046 4.728438 0.000000 5.864652 2.988818 3.023121 5.354907 5.462249 3.460463 3.911298 2.179721 3.454640 1.091685 2.184044 4.728433 4.358916 0.000000 4.236126 4.237688 7.912480 0.997115 2.420486 3.262897 4.137499 4.138139 5.459380 5.459873 5.987868 1.967817 6.241435 6.242200 0.000000 C7H3Br3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7856999999999 AuxInfo=1/0/N:9,10,11,7,8,6,12,3,1,2,4,5/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s2s6;s7;s8;s3s9s10;s4s5s6;s9;s10;s4;/rC:;;;;;;;;;;;;;;; 0.3432868 0.2660976 0.1539867 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= 2850 NPrTT= 13911 LenC2= 2771 LenP2D= 9986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 6.54D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 129 129 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -458.383347580956 -458.275510496542 0.107837084414 -458.472163922721 -0.196653426179 -458.349769378776 0.122394543946 -458.578361917552 -0.228592538776 -458.589402015317 -0.011040097765 -458.589873874374 -0.000471859057 -458.589961526798 -0.000087652423 -458.589974031891 -0.000012505093 -458.589974919576 -0.000000887685 -458.589975137563 -0.000000217987 -458.589975141977 -0.000000004414 -458.589975142685 -0.000000000707 -458.589975142718 -0.000000000033 -458.589975142734 -0.000000000016 -458.589975143 15 4.299749460246e+02 -2.186214847713e+03 7.320789437146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36326995. IVT= 70255 IEndB= 70255 NGot= 939524096 MDV= 904295537 LenX= 904295537 LenY= 904278455 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= 8385 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= 939523813 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36261567. 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= 8385 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. 46 vectors produced by pass 0 Test12= 7.52D-15 2.08D-09 XBig12= 3.31D+02 1.00D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 7.24D+01 2.93D+00. 45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.14D+00 2.29D-01. 45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 2.17D-03 8.89D-03. 44 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 8.51D-07 1.27D-04. 15 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 1.77D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 2.72D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.739 0.005 158.245 -1.134 -0.001 55.622 311.433 -0.017 288.444 -11.013 0.006 104.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.500S 2018-01-29T20:02:46.000+01:00 -18.83321 -18.79376 -10.06887 -10.00391 -10.00390 -9.99999 -9.97506 -9.95737 -9.95736 -1.04142 -0.96261 -0.85350 -0.79696 -0.79647 -0.75366 -0.72321 -0.70357 -0.62774 -0.58612 -0.56709 -0.51209 -0.48271 -0.45178 -0.43338 -0.42628 -0.41937 -0.40309 -0.39331 -0.37413 -0.35809 -0.35348 -0.32394 -0.32294 -0.29701 -0.28195 -0.28050 -0.27364 -0.27186 -0.26337 -0.24597 -0.24355 -0.09929 -0.08780 -0.08545 -0.08233 -0.05391 -0.05243 0.00803 0.02432 0.02607 0.04238 0.04940 0.05323 0.05394 0.05652 0.05664 0.06411 0.06685 0.11397 0.13134 0.14344 0.15567 0.18970 0.20611 0.22653 0.23535 0.24143 0.27804 0.29355 0.29505 0.32165 0.32460 0.32619 0.32654 0.34428 0.36943 0.37177 0.37334 0.37832 0.38069 0.38441 0.39196 0.39748 0.40529 0.42631 0.43132 0.44970 0.45777 0.46175 0.46937 0.47730 0.50961 0.52600 0.54808 0.57004 0.60321 0.62782 0.64045 0.69014 0.69549 0.73654 0.75284 0.77838 0.78426 0.82281 0.85247 0.90899 0.93898 0.95955 0.98841 1.04995 1.05634 1.09149 1.21701 1.32591 1.56218 1.62201 6.82226 8.21768 8.25886 22.22000 22.45734 22.50128 22.52487 22.62593 22.62800 22.75049 41.42479 41.49218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br Br O O C C C C C C C H H H 0.068463 0.068470 0.058853 -0.373976 -0.178242 0.557208 -0.332909 -0.333039 -0.162137 -0.162110 -0.196139 0.029664 0.281822 0.281816 0.392256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br O O C C C C C C C 0.068463 0.068470 0.058853 0.018279 -0.178242 0.557208 -0.332909 -0.333039 0.119685 0.119706 -0.196139 0.029664 0.00000 -1.64873384e-01 1.56064833e-05 5.34557010e-01 1.79739266e+02 5.44309571e-03 1.58244809e+02 -1.13399699e+00 -7.32931302e-04 5.56222029e+01 -7.6882 0.0005 0.0006 0.0006 3.8330 4.4106 28.5994 48.2050 100.4240 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 28.5532 48.1868 100.4229 109.4563 115.6432 119.8046 176.9795 192.0433 220.8460 234.9960 342.0905 392.0983 429.4116 461.7336 501.3797 573.5392 605.3508 637.7019 709.8988 716.2268 737.7436 770.3081 868.1710 879.9282 990.6596 1057.9043 1093.9136 1170.7470 1186.2614 1297.9493 1336.1913 1355.2997 1416.2797 1536.0144 1564.7364 1658.2966 3187.7421 3189.9527 3499.2475 10.1929 13.1594 12.2426 28.9428 39.0857 11.5225 4.5462 7.9631 73.3353 16.2238 9.2767 5.2491 9.4540 8.4369 5.0505 3.7012 1.3009 5.1437 10.3916 5.5360 7.0116 7.3328 1.4526 1.3681 7.4031 3.0958 3.1498 1.8087 1.6485 2.4492 3.6426 5.3980 3.2637 9.7703 8.7687 10.1602 1.0932 1.0941 1.0639 0.0049 0.0180 0.0727 0.2043 0.3080 0.0974 0.0839 0.1730 2.1074 0.5279 0.6396 0.4755 1.0271 1.0598 0.7480 0.7173 0.2809 1.2324 3.0855 1.6732 2.2484 2.5636 0.6450 0.6241 4.2807 2.0413 2.2208 1.4607 1.3668 2.4310 3.8318 5.8419 3.8571 13.5815 12.6493 16.4617 6.5454 6.5597 7.6752 1.9599 0.3092 0.3485 0.0572 0.0243 0.1293 0.0008 2.3972 0.0191 0.1237 3.6640 0.6285 5.4787 42.6722 0.3243 7.2794 91.9187 11.7052 37.2081 74.5909 18.0797 62.4855 32.6018 0.0000 125.7004 159.6116 16.6518 31.1716 22.2979 67.3310 49.2892 24.2354 39.3700 116.8122 158.2528 241.7445 1.5449 0.5615 38.0693 35 35 35 8 8 6 6 6 6 6 6 6 1 1 1 -0.01 -0.01 -0.04 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.59 0.00 0.00 -0.49 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.01 0.00 0.06 0.00 0.63 0.00 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.11 0.24 0.00 -0.40 -0.22 0.00 -0.42 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 -0.28 0.00 0.00 0.07 0.00 0.00 0.07 0.23 0.00 -0.59 0.01 0.00 0.11 0.01 0.00 0.11 0.00 0.00 0.12 -0.20 0.00 -0.03 0.16 0.00 -0.01 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.33 0.00 0.00 -0.11 0.00 0.00 -0.29 0.00 0.00 -0.30 -0.19 0.00 0.13 0.30 0.00 0.00 -0.30 0.00 0.00 0.00 0.33 0.00 0.00 -0.30 0.00 0.00 -0.40 0.00 0.00 -0.12 0.00 0.01 -0.13 0.00 -0.01 -0.13 0.00 -0.01 -0.16 0.00 0.01 -0.16 0.00 0.00 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