Gaussian 09 GINC-KIMIK2030 CBGUSER 000102754 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.00029999999992 0 1 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31195.inp" -scrdir="/scratch/" chk=000102754.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 000102754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 3 4 11 12 5 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 1.9663 1.5386 1.4915 1.099 1.0989 1.5224 1.0952 1.3949 1.3948 1.0941 1.0958 1.0961 1.3949 1.0867 1.3949 1.0868 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 1 1 1 2 2 5 2 2 6 3 3 3 14 14 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 2 5 13 5 13 13 6 7 7 14 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 113.7648 110.1111 109.6879 109.4276 108.8273 104.6144 108.5871 107.9915 105.1653 113.4916 111.0315 110.1749 120.0075 119.9948 119.9977 111.3955 111.6078 111.0698 108.2814 106.8309 107.4397 120.0062 120.712 119.2817 119.9977 120.8197 119.1823 119.9961 120.0076 119.9963 120.005 120.0102 119.9848 119.9973 120.0003 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 12 12 12 3 3 11 11 12 12 1 1 1 2 2 2 13 13 13 2 2 7 7 2 2 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 5 13 1 5 13 1 5 13 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 175.0137 -64.8879 59.8631 -61.7385 58.3599 -176.8891 52.8689 172.9673 -62.2817 -90.0067 89.9983 146.3734 -33.6216 32.6122 -147.3828 -172.2628 66.5687 -53.3022 67.3014 -53.867 -173.7379 -57.9097 -179.0782 61.0509 -179.9779 0.1483 0.017 -179.8568 179.9893 0.2112 -0.0057 -179.7838 -0.017 -179.9689 179.8586 -0.0933 -0.0057 -179.9461 179.7761 -0.1643 0.0057 -179.9936 179.9576 -0.0417 0.0057 -179.9951 179.9461 -0.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 3321 NPrTT= 16338 LenC2= 3245 LenP2D= 11664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.02D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00336 0.00397 0.01634 0.02132 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02171 0.03696 0.04539 0.04976 0.05588 0.05652 0.05796 0.09255 0.10240 0.12636 0.14025 0.15985 0.15986 0.16000 0.16000 0.16001 0.16028 0.16143 0.16585 0.17331 0.21996 0.22003 0.22235 0.23698 0.24386 0.25053 0.29018 0.30192 0.33792 0.33902 0.34041 0.34162 0.34278 0.34477 0.34817 0.35189 0.35269 0.35271 0.35307 0.35853 0.42180 0.42526 0.46393 0.46490 0.46606 0.48770 RFO step: Lambda=-5.32594869D-08. 1 2 0.00062971 0.00000030 0.00000030 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.90796 2.92366 2.88492 2.08867 2.08812 2.89027 2.08417 2.68306 2.68035 2.09156 2.08630 2.08340 2.66953 2.07417 2.67168 2.07300 2.67332 2.07086 2.67205 2.07089 2.07052 1.93939 1.89833 1.89481 1.93397 1.92263 1.87300 1.88406 1.89026 1.77957 2.01135 1.93382 1.94841 2.09900 2.11499 2.06906 1.90639 1.93788 1.94165 1.89178 1.89247 1.89245 2.10907 2.08502 2.08903 2.10842 2.08421 2.09054 2.09606 2.09278 2.09433 2.09665 2.09194 2.09459 2.08712 2.09797 2.09808 2.99503 -1.17321 1.06014 -1.15471 0.96024 -3.08959 0.87805 2.99299 -1.05684 -1.35816 1.76498 2.81239 -0.34767 0.74244 -2.41761 -3.11177 1.08611 -1.02327 1.05984 -1.02547 -3.13485 -1.16620 3.03167 0.92229 3.12107 -0.03297 -0.00255 3.12660 -3.12249 0.02713 0.00095 -3.13261 0.00083 3.13630 -3.12829 0.00718 0.00237 -3.13565 3.13590 -0.00211 0.00252 3.13840 -3.13295 0.00293 -0.00410 -3.13998 3.13391 -0.00197 -0.00005 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00062 0.00018 0.00000 -0.00002 -0.00003 0.00017 0.00007 0.00001 0.00006 -0.00002 0.00003 -0.00005 -0.00003 0.00003 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00007 -0.00002 0.00000 -0.00013 0.00021 -0.00005 0.00018 0.00018 -0.00015 -0.00001 -0.00011 0.00002 0.00008 -0.00009 -0.00034 -0.00005 -0.00001 0.00010 0.00019 0.00013 0.00004 -0.00008 0.00003 0.00005 -0.00010 0.00005 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00008 -0.00020 -0.00006 0.00004 -0.00024 0.00014 0.00024 -0.00004 0.00013 0.00024 0.00020 0.00031 0.00003 0.00014 0.00130 0.00143 0.00131 0.00133 0.00146 0.00133 0.00156 0.00169 0.00156 0.00017 0.00012 0.00006 0.00001 -0.00020 -0.00024 -0.00009 -0.00013 -0.00001 -0.00001 0.00004 0.00004 0.00008 0.00008 0.00012 0.00012 0.00000 -0.00009 0.00000 -0.00010 -0.00003 0.00006 -0.00003 0.00006 0.00012 0.00001 -0.00010 -0.00002 0.00001 -0.00004 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00019 -0.00010 -0.00002 0.00001 0.00008 0.00023 -0.00006 0.00012 0.00004 -0.00009 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00002 -0.00011 -0.00010 0.00003 0.00011 0.00007 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00009 -0.00025 -0.00021 -0.00027 -0.00004 0.00000 -0.00006 0.00052 0.00040 0.00078 0.00066 0.00043 0.00031 -0.00008 -0.00006 0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00005 0.00011 -0.00025 -0.00016 -0.00014 -0.00004 0.00025 0.00010 0.00013 -0.00002 0.00014 0.00011 0.00004 0.00002 -0.00014 -0.00012 0.00002 0.00004 -0.00014 0.00003 -0.00011 0.00005 0.00014 -0.00003 0.00012 -0.00005 -0.00050 0.00019 -0.00010 -0.00003 -0.00002 0.00013 0.00003 0.00005 0.00004 0.00002 0.00000 -0.00006 -0.00008 0.00005 -0.00011 0.00005 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00017 -0.00017 -0.00004 0.00001 -0.00005 0.00044 -0.00011 0.00030 0.00022 -0.00023 0.00000 -0.00010 -0.00002 0.00007 -0.00005 -0.00032 -0.00016 -0.00011 0.00013 0.00029 0.00019 0.00003 -0.00006 0.00003 0.00001 -0.00010 0.00009 0.00000 -0.00007 0.00007 0.00003 -0.00009 0.00006 -0.00002 0.00001 0.00001 -0.00009 0.00005 -0.00029 -0.00031 -0.00016 -0.00050 0.00010 0.00025 -0.00010 0.00065 0.00064 0.00098 0.00097 0.00046 0.00045 0.00122 0.00137 0.00131 0.00130 0.00144 0.00138 0.00159 0.00174 0.00168 -0.00009 -0.00003 -0.00008 -0.00003 0.00005 -0.00015 0.00004 -0.00015 0.00013 0.00011 0.00008 0.00006 -0.00006 -0.00004 0.00013 0.00015 -0.00015 -0.00007 -0.00012 -0.00004 0.00011 0.00003 0.00009 0.00001 3.90746 2.92385 2.88481 2.08864 2.08811 2.89039 2.08420 2.68310 2.68038 2.09159 2.08630 2.08334 2.66945 2.07422 2.67157 2.07305 2.67331 2.07088 2.67208 2.07090 2.07052 1.93922 1.89816 1.89477 1.93397 1.92258 1.87344 1.88394 1.89056 1.77979 2.01112 1.93382 1.94831 2.09897 2.11506 2.06901 1.90607 1.93772 1.94154 1.89191 1.89277 1.89264 2.10910 2.08496 2.08907 2.10843 2.08410 2.09063 2.09606 2.09271 2.09440 2.09668 2.09185 2.09465 2.08709 2.09798 2.09810 2.99493 -1.17316 1.05985 -1.15502 0.96008 -3.09010 0.87815 2.99324 -1.05693 -1.35751 1.76562 2.81336 -0.34669 0.74290 -2.41716 -3.11055 1.08747 -1.02197 1.06113 -1.02403 -3.13347 -1.16461 3.03341 0.92397 3.12098 -0.03300 -0.00263 3.12657 -3.12244 0.02698 0.00100 -3.13276 0.00096 3.13641 -3.12821 0.00724 0.00231 -3.13569 3.13604 -0.00196 0.00237 3.13834 -3.13307 0.00289 -0.00399 -3.13995 3.13400 -0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000014 0.003154 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.864522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 3 4 11 12 5 13 6 7 14 15 16 8 17 9 18 10 19 10 20 21 2.068 1.5471 1.5266 1.1053 1.105 1.5295 1.1029 1.4198 1.4184 1.1068 1.104 1.1025 1.4127 1.0976 1.4138 1.097 1.4147 1.0959 1.414 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 11 1 1 1 2 2 5 2 2 6 3 3 3 14 14 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 11 12 11 12 12 2 5 13 5 13 13 6 7 7 14 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 111.1188 108.7662 108.5646 110.8082 110.1586 107.315 107.9484 108.3039 101.9618 115.2421 110.7998 111.6358 120.2637 121.1798 118.5483 109.2281 111.0326 111.2483 108.3912 108.4308 108.4293 120.8407 119.4627 119.6928 120.8034 119.4162 119.7788 120.0952 119.9077 119.9962 120.1291 119.8591 120.0114 119.583 120.205 120.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 12 12 12 3 3 11 11 12 12 1 1 1 2 2 2 13 13 13 2 2 7 7 2 2 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 5 13 1 5 13 1 5 13 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 171.6024 -67.2201 60.7417 -66.1599 55.0176 -177.0206 50.3084 171.4858 -60.5523 -77.8167 101.1257 161.1378 -19.9197 42.5386 -138.519 -178.2915 62.2293 -58.6293 60.7242 -58.7551 -179.6137 -66.8186 173.7022 52.8436 178.8239 -1.889 -0.1461 179.141 -178.9055 1.5544 0.0546 -179.4855 0.0474 179.697 -179.2381 0.4115 0.1357 -179.6594 179.6741 -0.121 0.1443 179.8173 -179.505 0.168 -0.235 -179.9079 179.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856977 0.000000 1.966306 1.538605 0.000000 4.249593 1.491536 2.538028 0.000000 2.834292 2.559749 1.522377 3.120641 0.000000 5.028206 2.500256 3.366547 1.394862 4.155646 0.000000 5.105175 2.500078 3.366289 1.394841 3.340503 2.415926 0.000000 6.364892 3.782083 4.595387 2.416078 5.120874 1.394897 2.789813 0.000000 6.425750 3.781862 4.595035 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0.26296 -0.10298 1.19905 -0.84633 0.85670 -1.45052 0.19797 2.91461 -1.64541 0.20715 -0.54540 -0.86071 -0.34403 -0.77331 0.36300 0.08938 0.50899 -0.62195 0.92552 0.54453 -0.97490 -1.76322 -0.38096 0.13870 0.30052 2.58053 -1.13353 0.02243 -1.96185 -1.80608 2.42324 -0.10484 -0.04535 0.04603 -0.02512 -0.13212 0.02145 -0.01010 0.03608 -0.01566 0.05550 -0.00001 -0.00017 -0.00041 -0.00024 -0.00012 -0.00012 0.00004 0.00004 -0.00002 0.02607 -0.02205 0.05058 -0.00252 -0.04061 0.06544 -0.02911 -0.07867 0.04419 -0.12983 -0.05434 0.11267 -0.00412 0.00154 0.03068 0.09785 0.10771 -0.03632 0.11085 -0.05924 0.04708 0.01171 -0.10967 0.00917 -0.00127 0.00027 0.00321 -0.00144 -0.00005 -0.00084 -0.00179 0.00699 -0.01615 -0.03416 -0.03699 -0.03553 -0.01704 -0.01721 -0.03780 -0.01173 0.02551 0.00811 0.00870 0.02034 -0.02398 0.03897 -0.02855 -0.01681 -0.01165 0.16538 0.01670 0.01137 0.01534 -0.03751 -0.00881 0.07922 0.04880 -0.00827 -0.00722 0.04080 -0.04424 0.11640 0.00159 0.07534 -0.01290 -0.00430 -0.03940 -0.01550 0.00797 0.01623 -0.00244 -0.00883 0.00380 0.03154 -0.00693 -0.02041 -0.04958 0.09617 0.14446 -0.07282 0.10539 0.01321 0.00348 -0.04133 -0.05513 0.04695 -0.13574 -0.09165 0.11629 0.11031 -0.07742 0.00434 -0.00481 0.26228 0.45133 0.31750 0.38923 0.57000 -0.38686 -0.74149 -0.57738 0.01580 -0.22771 0.71715 0.02064 0.02131 -0.00796 0.01138 0.00189 -0.00448 0.00557 -0.00028 0.00289 0.01188 -0.00044 -0.00076 0.00285 0.00164 0.00097 0.00149 -0.00027 -0.00036 0.00005 -0.00636 0.00336 -0.00117 0.00023 0.00541 -0.00782 0.00233 0.00756 -0.01114 -0.06659 -0.02834 0.05330 0.00495 -0.01830 0.02923 0.09324 0.09587 -0.02997 0.09904 -0.05444 0.04660 0.01079 -0.10626 0.01175 -0.00266 0.00009 0.00532 -0.00777 -0.00151 -0.01870 -0.00749 0.03278 -0.15269 -0.55775 -0.40221 -0.25832 -0.00679 0.17460 -0.47088 -0.19243 0.39452 0.21383 0.44114 0.28013 -0.06577 0.28772 -0.24861 -0.05135 -0.11062 1.30975 0.15836 -0.12736 0.00556 0.40363 0.40217 -0.01704 0.17556 -0.01446 0.02127 -0.03898 0.06804 3.13142 0.00834 0.69935 -0.20754 0.03684 -0.48435 -0.04497 -0.02841 -0.21438 -0.21106 -0.15809 -0.12400 0.12028 -0.18942 -0.37339 0.43537 1.09898 3.42614 1.46790 0.83936 0.54811 -0.20622 -0.39426 -0.54128 0.18986 0.31186 0.17749 -0.86693 0.74977 0.14962 -0.11669 0.62838 -1.05963 -0.85703 -0.94526 -0.94350 -1.53195 1.20117 2.65168 2.23004 0.05815 0.49589 -2.27691 0.00785 -0.09316 0.08408 -0.10513 -0.01583 0.01670 -0.03464 0.00687 -0.06719 -0.02959 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 12 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|12 H 1S|2S|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 1.21185 0.76808 1.00811 1.34024 1.32014 0.22875 0.53001 0.51170 0.02408 0.03642 0.03139 1.17422 0.81409 0.72422 0.67701 0.86834 0.94679 0.88576 0.05920 0.23572 0.13586 1.17450 0.81405 0.72998 0.72695 0.72932 0.91229 0.91042 0.09639 0.17853 0.20505 1.17435 0.81395 0.75911 0.34766 0.90196 0.91691 0.79196 -0.13359 -0.19708 0.13418 1.17421 0.81432 0.72717 0.67439 0.94133 0.85585 0.93143 0.22748 0.10116 0.20828 1.17435 0.81402 0.75297 0.53374 0.91843 0.92639 0.79029 0.09361 0.19366 0.22106 1.17435 0.81401 0.75375 0.52486 0.92135 0.92020 0.79469 0.09493 0.15625 0.24462 1.17438 0.81411 0.75678 0.50455 0.91825 0.92356 0.78277 0.04098 0.08464 0.22862 1.17438 0.81411 0.75635 0.50744 0.91668 0.92856 0.77980 0.02801 0.13152 0.20486 1.17438 0.81414 0.75575 0.51694 0.93304 0.90733 0.78553 0.15526 -0.00987 0.21021 0.51391 0.24675 0.51455 0.24507 0.51686 0.17501 0.51287 0.23820 0.51194 0.25579 0.51180 0.24109 0.52044 0.23620 0.52076 0.23378 0.52059 0.24704 0.52070 0.24661 0.52030 0.24459 -2.3270 -0.7091 -0.6261 2.5119 -77.3861 -65.1223 -71.0287 -2.0359 0.6451 -2.0375 -6.2071 6.0568 0.1503 -2.0359 0.6451 -2.0375 -189.5363 -10.2986 -2.8330 -48.5075 -13.4671 -9.6999 -34.6222 -4.2492 -0.6352 4.7581 -2805.7892 -434.2333 -211.4774 -63.1296 17.1952 -54.4543 -16.3113 -23.3154 -2.6306 -521.9762 -500.3125 -109.3263 -4.8609 -2.9616 -22.4197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939757 0.000000 2.068004 1.547134 0.000000 4.349622 1.526634 2.535002 0.000000 2.933017 2.598280 1.529464 3.158410 0.000000 5.046179 2.555634 3.267664 1.419813 4.060943 0.000000 5.320295 2.566031 3.489228 1.418378 3.559939 2.439771 0.000000 6.411062 3.859485 4.531844 2.463314 5.057879 1.412653 2.822050 0.000000 6.630530 3.866929 4.695581 2.462601 4.665930 2.821092 1.413793 2.444518 0.000000 7.100893 4.376342 5.125527 2.849892 5.316029 2.449699 2.450521 1.414661 1.413987 0.000000 3.122966 1.105278 2.171523 2.179698 2.806544 3.451317 2.687777 4.629228 4.091084 4.887770 0.000000 2.961054 1.104987 2.168681 2.171242 3.519350 2.754153 3.378389 4.127754 4.569062 4.872215 1.780345 0.000000 2.537409 2.195869 1.102893 2.801799 2.190782 3.031703 3.938725 4.251621 4.941898 5.073311 3.094719 2.518941 0.000000 3.939283 2.853369 2.163164 2.833885 1.106807 3.646842 2.967470 4.393435 3.848652 4.481568 3.155195 3.870140 2.567585 0.000000 3.108511 2.865109 2.184074 3.571320 1.104024 4.718475 3.708302 5.711398 4.909695 5.794932 2.626100 3.816267 3.106895 1.793026 0.000000 3.075519 3.548490 2.185621 4.138721 1.102487 4.855148 4.592888 5.815599 5.599782 6.144440 3.818347 4.340407 2.507915 1.792228 1.789951 0.000000 4.758918 2.753344 3.259214 2.180279 4.340229 1.097604 3.435579 2.176335 3.918625 3.441956 3.789337 2.592515 2.763399 4.135913 5.093898 4.997351 0.000000 5.261997 2.769978 3.642589 2.177974 3.465433 3.434942 1.096985 3.919012 2.177778 3.442544 2.452588 3.679845 4.343790 3.012235 3.281121 4.529886 4.343428 0.000000 7.094337 4.731904 5.297617 3.453102 5.907232 2.177206 3.917882 1.095853 3.438826 2.179964 5.586686 4.845069 4.832550 5.262144 6.651660 6.562851 2.502760 5.014835 0.000000 7.443857 4.742384 5.544831 3.451999 5.301970 3.916937 2.177719 3.439051 1.095866 2.179532 4.781633 5.504264 5.884826 4.438402 5.394113 6.219366 5.014450 2.504214 4.346619 0.000000 8.177088 5.472006 6.183153 3.945563 6.294892 3.443360 3.444243 2.182057 2.181515 1.095674 5.964023 5.947472 6.078564 5.390255 6.776586 7.072822 4.347197 4.348072 2.513756 2.513442 0.000000 2.8712840 0.3511918 0.3348783 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= 123 123 123 123 123 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3321 NPrTT= 16338 LenC2= 3244 LenP2D= 11619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.12D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 123 123 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -362.254279891225 -362.315315867786 -0.061035976561 -362.438478392368 -0.123162524582 -362.440516486148 -0.002038093780 -362.444832528724 -0.004316042576 -362.445077969142 -0.000245440418 -362.445094179038 -0.000016209896 -362.445094648271 -0.000000469233 -362.445094711939 -0.000000063668 -362.445094717544 -0.000000005605 -362.445094718229 -0.000000000685 -362.445094718364 -0.000000000135 -362.445094718372 -0.000000000008 -362.445094718 13 3.521537218463e+02 -1.775159478788e+03 5.906370054045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30139174. IVT= 65455 IEndB= 65455 NGot= 939524096 MDV= 910376891 LenX= 910376891 LenY= 910361321 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.15506340e-01 -2.78978207e-01 -2.46323195e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023854444 0.008271963 0.007178962 0.009227196 0.007761342 0.010349479 -0.017661935 -0.009092201 -0.001976872 0.010888335 0.000142778 0.000969469 0.003119037 -0.004726561 -0.004744050 -0.002721672 0.008737162 -0.004740275 -0.003462300 -0.010376824 0.002241705 -0.005780862 0.009093040 -0.005016467 -0.004682659 -0.010581786 0.001661950 -0.013153511 -0.001692305 -0.003491687 0.004995388 -0.005485814 0.001156492 0.003343538 0.005376713 -0.001477617 -0.000972212 0.004605081 -0.002990422 -0.007983676 0.000092720 -0.001476691 0.000940986 -0.002422881 0.005184940 0.004055082 -0.000123479 -0.003377729 0.004564785 0.005547724 0.000288138 0.004834854 -0.003516246 0.003065807 -0.003743840 0.005094914 -0.002398209 -0.003130924 -0.005901410 0.001087779 -0.006530056 -0.000803930 -0.001494702 0.023854444 0.006549072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.452679652942 -362.452713733220 -0.000034080279 -362.452713513402 0.000000219818 -362.452713911744 -0.000000398342 -362.452713926262 -0.000000014518 -362.452713930238 -0.000000003975 -362.452713930378 -0.000000000140 -362.452713930390 -0.000000000012 -362.452713930387 0.000000000003 -362.452713930 9 3.515777859729e+02 -1.760521285536e+03 5.836370372722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30137995. IVT= 65455 IEndB= 65455 NGot= 939524096 MDV= 910376891 LenX= 910376891 LenY= 910361321 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= 7626 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 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 -9.965197 -9.925325 -9.914919 -9.914566 -9.914504 -9.913584 -9.913275 -9.913049 -9.899432 -0.789043 -0.759111 -0.706381 -0.681858 -0.670600 -0.629100 -0.555976 -0.546739 -0.520597 -0.467848 -0.429893 -0.418790 -0.406059 -0.400058 -0.380945 -0.376746 -0.360117 -0.337383 -0.326005 -0.319159 -0.316794 -0.303303 -0.293784 -0.237459 -0.235652 -0.233645 -0.226642 -0.062744 -0.046883 -0.034349 0.036899 0.043817 0.055296 0.086973 0.091484 0.105704 0.117844 0.118303 0.125427 0.131643 0.142140 0.153854 0.155601 0.160512 0.173642 0.188453 0.191857 0.200753 0.218971 0.232347 0.259078 0.263931 0.274901 0.279642 0.290129 0.297360 0.314796 0.323850 0.328039 0.340798 0.344331 0.363175 0.372926 0.378356 0.397223 0.397832 0.400980 0.414976 0.430438 0.443489 0.453996 0.469080 0.477545 0.486920 0.495081 0.499660 0.552289 0.554927 0.605567 0.616009 0.633246 0.651714 0.657208 0.731422 0.742983 0.880893 0.901769 0.906846 0.915250 0.939360 0.995949 1.022637 1.032220 1.056425 1.085615 1.104860 1.123875 1.143301 1.157451 1.214367 1.241492 1.324972 1.342780 1.483333 6.708202 22.304925 22.480306 22.538418 22.545909 22.618219 22.634433 22.663955 22.668091 22.768418 15.960779 15.955932 15.956177 15.956232 15.955584 15.956263 15.955004 15.955174 15.956494 1.434689 1.117569 1.191697 1.602890 1.238736 1.470866 1.398972 1.462240 1.313424 0.986398 1.112204 1.233894 1.134074 1.088038 1.189218 1.207531 1.152226 1.046427 1.196188 1.153260 1.130646 1.330405 1.185524 0.819971 0.756925 1.082730 1.144512 1.344313 1.365357 1.418588 0.344360 0.346333 0.490800 1.559451 1.140428 0.985810 1.041539 1.004758 1.103909 1.137259 1.191442 1.192471 1.168887 1.035186 1.267122 1.107055 1.200973 1.133517 1.050754 1.070454 1.254832 1.088917 1.227082 1.478794 1.281914 1.498246 1.309103 1.420840 1.494922 1.571998 1.701233 1.725196 1.583018 1.891744 1.946037 1.967964 1.804050 1.684284 2.040835 1.989717 1.908605 1.181565 1.867924 1.657605 1.581090 1.665697 1.835787 2.184499 2.389796 2.517415 2.031719 2.128163 1.928811 2.565425 2.453154 2.922085 2.947737 2.882051 2.998983 2.964638 3.102292 3.032254 2.816376 2.801576 2.648600 2.594090 2.607963 2.568096 2.710851 2.601959 2.682416 2.688278 2.704456 2.911545 3.173764 57.401846 57.411418 57.407524 57.406082 57.384542 57.391372 57.387629 57.393912 57.381503 3.515777859729D+02 PT771.800S 2017-07-26T15:04:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br C C C C C C C C C H H H H H H H H H H H -0.010763 -0.521211 -0.477484 0.490560 -0.655627 -0.418524 -0.399030 -0.228642 -0.241713 -0.242712 0.239343 0.240381 0.308130 0.248927 0.232263 0.247111 0.243361 0.245457 0.232372 0.232690 0.235112 0.00000 -9.91358 -9.91328 -9.91305 -9.89943 -0.78904 -0.75911 -0.70638 -0.68186 -0.67060 -0.62910 -0.55598 -0.54674 -0.52060 -0.46785 -0.42989 -0.41879 -0.40606 -0.40006 -0.38095 -0.37675 -0.36012 -0.33738 -0.32600 -0.31916 -0.31679 -0.30330 -0.29378 -0.23746 -0.23565 -0.23365 -0.22664 -0.06274 -0.04688 -0.03435 0.03690 0.04382 0.05530 0.08697 0.09148 0.10570 0.11784 0.11830 0.12543 0.13164 0.14214 0.15385 0.15560 0.16051 0.17364 0.18845 0.19186 0.20075 0.21897 0.23235 0.25908 0.26393 0.27490 0.27964 0.29013 0.29736 0.31480 0.32385 0.32804 0.34080 0.34433 0.36317 0.37293 0.37836 0.39722 0.39783 0.40098 0.41498 0.43044 0.44349 0.45400 0.46908 0.47755 0.48692 0.49508 0.49966 0.55229 0.55493 0.60557 0.61601 0.63325 0.65171 0.65721 0.73142 0.74298 0.88089 0.90177 0.90685 0.91525 0.93936 0.99595 1.02264 1.03222 1.05642 1.08562 1.10486 1.12387 1.14330 1.15745 1.21437 1.24149 1.32497 1.34278 1.48333 6.70820 22.30493 22.48031 22.53842 22.54591 22.61822 22.63443 22.66395 22.66809 22.76842 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 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 -9.96520 -9.92533 -9.91492 -9.91457 -9.91450 -9.91358 -9.91328 -9.91305 -9.89943 -0.78904 -0.75911 -0.70638 -0.68186 -0.67060 -0.62910 -0.55598 -0.54674 -0.52060 -0.46785 -0.42989 -0.41879 -0.40606 -0.40006 -0.38095 -0.37675 -0.36012 -0.33738 -0.32600 -0.31916 -0.31679 -0.30330 -0.29378 -0.23746 -0.23565 -0.23365 -0.22664 -0.06274 -0.04688 -0.03435 0.03690 0.04382 0.05530 0.08697 0.09148 0.10570 0.11784 0.11830 0.12543 0.13164 0.14214 0.15385 0.15560 0.16051 0.17364 0.18845 0.19186 0.20075 0.21897 0.23235 0.25908 0.26393 0.27490 0.27964 0.29013 0.29736 0.31480 0.32385 0.32804 0.34080 0.34433 0.36317 0.37293 0.37836 0.39722 0.39783 0.40098 0.41498 0.43044 0.44349 0.45400 0.46908 0.47755 0.48692 0.49508 0.49966 0.55229 0.55493 0.60557 0.61601 0.63325 0.65171 0.65721 0.73142 0.74298 0.88089 0.90177 0.90685 0.91525 0.93936 0.99595 1.02264 1.03222 1.05642 1.08562 1.10486 1.12387 1.14330 1.15745 1.21437 1.24149 1.32497 1.34278 1.48333 6.70820 22.30493 22.48031 22.53842 22.54591 22.61822 22.63443 22.66395 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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 H 1S 2S 12 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|12 H 1S|2S|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 1.21360 0.76648 1.00497 1.32742 1.31994 0.25806 0.54310 0.53568 0.02381 0.03779 0.03395 1.17427 0.81412 0.72399 0.68950 0.85222 0.94760 0.87779 0.06103 0.25353 0.12132 1.17462 0.81402 0.73521 0.72875 0.68915 0.91098 0.89778 0.13071 0.17220 0.16564 1.17442 0.81401 0.75643 0.39502 0.88283 0.89444 0.79583 -0.11610 -0.17182 0.10463 1.17424 0.81435 0.72675 0.68453 0.93523 0.85529 0.92480 0.21459 0.11020 0.20255 1.17440 0.81405 0.75193 0.55304 0.90749 0.90676 0.79637 0.08985 0.18470 0.20668 1.17440 0.81406 0.75301 0.54969 0.90763 0.89877 0.80259 0.09510 0.16452 0.24672 1.17442 0.81415 0.75614 0.52214 0.90416 0.90441 0.79378 0.03548 0.09802 0.22324 1.17442 0.81415 0.75636 0.51975 0.90431 0.90840 0.78908 0.04186 0.13204 0.18532 1.17442 0.81418 0.75557 0.53406 0.92291 0.88668 0.79201 0.15229 0.01212 0.19402 0.51107 0.25563 0.51012 0.24525 0.51414 0.18934 0.50626 0.25106 0.50783 0.25815 0.50888 0.24683 0.51571 0.24932 0.51592 0.24754 0.51585 0.25650 0.51581 0.25649 0.51562 0.25355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br C C C C C C C C C H H H H H H H H H H H -0.064806 -0.515376 -0.419061 0.470308 -0.642528 -0.385268 -0.406493 -0.225933 -0.225699 -0.238266 0.233304 0.244628 0.296518 0.242672 0.234017 0.244291 0.234969 0.236542 0.227654 0.227700 0.230829 0.00000 -1.07438406e+00 -3.35018203e-01 -2.60081173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7308 -0.8515 -0.6611 2.9359 -79.1789 -65.7955 -70.7920 -2.2780 0.7437 -2.8109 -7.2568 6.1266 1.1302 -2.2780 0.7437 -2.8109 -203.7035 -13.5738 -4.9627 -49.0761 -18.2401 -11.7508 -36.4629 -5.2938 -0.7335 6.0896 -2944.1976 -430.1969 -249.3573 -98.6649 15.4704 -87.8202 -11.0273 -25.5358 4.8751 -538.7450 -520.8133 -110.2846 -5.6956 -3.8188 -35.1853 0 -362.4527139 5.945E-9 3.015E-5 -5.3952555,4.5549955,0.8402599,-1.6936391,0.5529488,-2.0898208 C01 [X(C9H11Br1)] -1.0743841 -0.3350182 -0.2600812 @ -0.000046636 -0.000008591 -0.000012399 -0.000021278 0.000021055 0.000108352 0.000068423 0.000003394 -0.000041736 0.000064316 -0.000004374 0.000003476 0.000010349 -0.000087122 -0.000045118 -0.000052645 -0.000000134 -0.000021872 -0.000081541 -0.000003200 -0.000003847 0.000026489 -0.000011163 0.000005723 0.000045964 0.000020566 0.000012721 -0.000002007 0.000019074 0.000004708 -0.000000890 -0.000019900 -0.000032883 -0.000005750 0.000012605 -0.000040553 -0.000009170 -0.000008260 -0.000018017 -0.000026952 0.000019323 0.000015079 -0.000012871 0.000008037 0.000021629 -0.000000549 0.000006067 0.000021640 0.000016956 0.000010000 -0.000008458 0.000016364 0.000001417 0.000013660 0.000010180 0.000009444 -0.000009274 0.000002728 0.000003955 0.000019056 -0.000001481 0.000007808 0.000008114 188.00029999999992 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000102754 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.00029999999992 0 1 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16968.inp" -scrdir="/scratch/" chk=000102754-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 000102754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000144 0.000045 0.014962 0.006193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.166702e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 462.8537393811 123 279 123 36 36 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 21 21 21 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 0 188.00029999999992 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939757 0.000000 2.068004 1.547135 0.000000 4.349622 1.526633 2.535002 0.000000 2.933018 2.598281 1.529465 3.158411 0.000000 5.046178 2.555633 3.267664 1.419812 4.060943 0.000000 5.320295 2.566031 3.489228 1.418378 3.559939 2.439771 0.000000 6.411061 3.859485 4.531843 2.463313 5.057879 1.412653 2.822050 0.000000 6.630530 3.866929 4.695581 2.462601 4.665930 2.821091 1.413794 2.444518 0.000000 7.100892 4.376342 5.125527 2.849892 5.316029 2.449699 2.450522 1.414661 1.413987 0.000000 3.122965 1.105278 2.171523 2.179698 2.806544 3.451317 2.687777 4.629228 4.091085 4.887771 0.000000 2.961053 1.104986 2.168681 2.171242 3.519350 2.754153 3.378389 4.127754 4.569063 4.872215 1.780344 0.000000 2.537409 2.195870 1.102892 2.801800 2.190783 3.031703 3.938725 4.251621 4.941899 5.073311 3.094719 2.518940 0.000000 3.939283 2.853369 2.163164 2.833885 1.106807 3.646842 2.967470 4.393435 3.848653 4.481568 3.155195 3.870140 2.567586 0.000000 3.108511 2.865110 2.184075 3.571320 1.104024 4.718475 3.708302 5.711397 4.909695 5.794932 2.626100 3.816267 3.106895 1.793026 0.000000 3.075519 3.548490 2.185621 4.138721 1.102486 4.855147 4.592887 5.815598 5.599782 6.144440 3.818347 4.340406 2.507915 1.792227 1.789950 0.000000 4.758918 2.753343 3.259213 2.180278 4.340229 1.097604 3.435578 2.176335 3.918625 3.441956 3.789336 2.592515 2.763399 4.135913 5.093897 4.997350 0.000000 5.261997 2.769978 3.642590 2.177974 3.465433 3.434942 1.096985 3.919012 2.177779 3.442544 2.452589 3.679845 4.343790 3.012235 3.281121 4.529885 4.343427 0.000000 7.094337 4.731904 5.297617 3.453103 5.907233 2.177206 3.917883 1.095854 3.438826 2.179964 5.586687 4.845070 4.832550 5.262145 6.651660 6.562851 2.502760 5.014836 0.000000 7.443857 4.742385 5.544832 3.451999 5.301971 3.916936 2.177720 3.439051 1.095867 2.179532 4.781634 5.504265 5.884826 4.438402 5.394114 6.219365 5.014450 2.504215 4.346619 0.000000 8.177087 5.472006 6.183152 3.945563 6.294892 3.443360 3.444243 2.182057 2.181515 1.095673 5.964023 5.947472 6.078564 5.390255 6.776586 7.072821 4.347197 4.348072 2.513756 2.513442 0.000000 C9H11Br 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 0 188.00029999999992 AuxInfo=1/0/N:5,10,8,9,6,7,2,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:21BrCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s6;s7;s8s9;s2;s2;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8712831 0.3511918 0.3348784 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= 3321 NPrTT= 16338 LenC2= 3244 LenP2D= 11619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.12D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 123 123 123 123 123 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -362.281486628501 -362.335540637846 -0.054054009345 -362.445902663534 -0.110362025688 -362.447993614027 -0.002090950493 -362.452477275524 -0.004483661496 -362.452710294696 -0.000233019172 -362.452734000869 -0.000023706173 -362.452734773064 -0.000000772195 -362.452734857190 -0.000000084127 -362.452734866443 -0.000000009253 -362.452734867149 -0.000000000706 -362.452734867292 -0.000000000144 -362.452734867313 -0.000000000021 -362.452734867 13 3.515777088759e+02 -1.760521141665e+03 5.836369585403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30138199. IVT= 65659 IEndB= 65659 NGot= 939524096 MDV= 910376687 LenX= 910376687 LenY= 910361117 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30134602. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 4.75D-15 1.52D-09 XBig12= 2.70D+02 8.30D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.75D-15 1.52D-09 XBig12= 4.38D+01 1.38D+00. 63 vectors produced by pass 2 Test12= 4.75D-15 1.52D-09 XBig12= 2.39D-01 6.45D-02. 63 vectors produced by pass 3 Test12= 4.75D-15 1.52D-09 XBig12= 4.92D-05 9.16D-04. 31 vectors produced by pass 4 Test12= 4.75D-15 1.52D-09 XBig12= 1.38D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 4.75D-15 1.52D-09 XBig12= 1.25D-12 1.20D-07. 1 vectors produced by pass 6 Test12= 4.75D-15 1.52D-09 XBig12= 5.85D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.024 -7.146 96.696 -13.754 -8.669 68.834 275.338 -20.000 186.057 -37.042 -29.953 113.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT664.600S 2017-07-26T15:07:58.000+02:00 -9.96520 -9.92533 -9.91493 -9.91457 -9.91451 -9.91359 -9.91328 -9.91305 -9.89943 -0.78904 -0.75911 -0.70638 -0.68186 -0.67060 -0.62910 -0.55598 -0.54674 -0.52060 -0.46784 -0.42990 -0.41879 -0.40606 -0.40006 -0.38095 -0.37675 -0.36012 -0.33738 -0.32601 -0.31916 -0.31680 -0.30330 -0.29378 -0.23746 -0.23565 -0.23365 -0.22664 -0.06274 -0.04689 -0.03435 0.03690 0.04382 0.05530 0.08697 0.09148 0.10570 0.11784 0.11831 0.12543 0.13164 0.14214 0.15385 0.15560 0.16051 0.17364 0.18845 0.19186 0.20076 0.21898 0.23234 0.25908 0.26394 0.27489 0.27964 0.29012 0.29736 0.31479 0.32384 0.32804 0.34079 0.34433 0.36317 0.37291 0.37833 0.39722 0.39780 0.40095 0.41496 0.43043 0.44348 0.45400 0.46907 0.47753 0.48691 0.49505 0.49966 0.55227 0.55492 0.60557 0.61600 0.63324 0.65169 0.65719 0.73140 0.74296 0.88089 0.90177 0.90685 0.91525 0.93935 0.99595 1.02262 1.03222 1.05642 1.08561 1.10486 1.12388 1.14331 1.15745 1.21437 1.24149 1.32497 1.34279 1.48331 6.70823 22.30492 22.48030 22.53842 22.54591 22.61822 22.63443 22.66395 22.66809 22.76842 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 Br C C C C C C C C C H H H H H H H H H H H -0.064818 -0.515432 -0.419027 0.470228 -0.642555 -0.385321 -0.406392 -0.225930 -0.225703 -0.238280 0.233326 0.244642 0.296520 0.242694 0.234023 0.244291 0.234993 0.236540 0.227665 0.227702 0.230835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br C C C C C C C C C -0.064818 -0.037464 -0.122507 0.470228 0.078453 -0.150329 -0.169852 0.001734 0.001999 -0.007444 0.00000 -1.10792023e+00 2.14186768e-01 2.46457890e-01 1.65024207e+02 -7.14556695e+00 9.66963727e+01 -1.37538552e+01 -8.66949109e+00 6.88342567e+01 -5.8730 0.0001 0.0004 0.0004 2.7899 21.5692 43.3949 55.3605 81.1554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2720 55.2974 81.1445 173.4382 233.8688 250.4533 281.9896 334.1895 394.9164 403.7174 488.3348 512.0117 615.5289 618.2695 706.4162 755.5980 809.7690 855.1114 866.1171 903.7516 923.7426 978.0267 989.9193 995.4954 999.1356 1026.5074 1045.6071 1092.9257 1128.9542 1166.6009 1173.3600 1187.8391 1207.2101 1226.9657 1296.9423 1321.4798 1339.7594 1382.3570 1392.6083 1440.1654 1462.9549 1466.3410 1477.0551 1483.1523 1592.6807 1611.8690 2984.5695 3007.5270 3057.3079 3073.6862 3082.0621 3107.1100 3115.0134 3119.6781 3134.1283 3145.9661 3164.2449 3.9041 3.6045 4.5346 8.7343 2.0248 1.5259 2.7100 2.7896 2.0130 2.8154 3.0787 5.0057 4.4968 4.8271 1.7569 1.9888 3.5243 1.2566 2.3232 1.4552 1.4457 1.3886 6.2462 1.3416 1.3571 2.2152 1.6025 1.5540 2.3481 1.2163 1.0534 1.1150 2.7417 1.3304 1.3698 1.3403 1.3186 7.6122 1.2163 2.1461 1.0489 1.0919 1.1697 1.8792 6.0477 6.1207 1.0370 1.0598 1.0921 1.0999 1.0957 1.1001 1.0878 1.0869 1.0907 1.0958 1.1015 0.0043 0.0065 0.0176 0.1548 0.0652 0.0564 0.1270 0.1836 0.1850 0.2704 0.4326 0.7732 1.0038 1.0871 0.5166 0.6690 1.3616 0.5414 1.0268 0.7003 0.7268 0.7826 3.6063 0.7834 0.7982 1.3753 1.0323 1.0937 1.7633 0.9753 0.8545 0.9270 2.3542 1.1800 1.3575 1.3791 1.3945 8.5704 1.3898 2.6226 1.3226 1.3832 1.5035 2.4355 9.0385 9.3693 5.4426 5.6479 6.0145 6.1223 6.1323 6.2574 6.2189 6.2322 6.3123 6.3900 6.4977 0.6658 0.1234 0.0810 2.6894 1.0689 2.6312 4.2277 0.6324 1.0656 0.0177 14.5221 30.3704 13.4670 9.1222 53.9260 44.5270 4.8791 0.0148 6.5815 4.1676 2.9039 0.0573 0.3933 8.7056 12.1022 5.7417 17.2873 18.6862 13.3966 49.7952 0.7919 0.1434 0.4949 3.3200 19.5591 0.7830 2.7590 0.0423 22.0371 8.9235 6.5477 7.2176 20.0137 8.3418 1.4027 4.7318 13.5418 14.8301 1.5641 4.2777 29.9256 21.5737 9.1264 6.4725 8.4358 40.2304 23.6472 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.06 -0.04 0.01 -0.08 0.04 0.01 -0.15 0.05 0.00 -0.04 0.02 -0.08 -0.23 0.20 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