Gaussian 09 GINC-KIMIK2021 CBGUSER 000200803 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.7856999999999 0 1 AuxInfo=1/0/N:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24594.inp" -scrdir="/scratch/" chk=000200803.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 000200803 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 10 11 12 7 9 10 8 15 12 7 9 12 8 10 11 11 13 14 1.8924 1.9001 1.8919 1.3552 1.0035 1.2027 1.3962 1.3961 1.5156 1.41 1.4157 1.4016 1.3927 1.0968 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 1 1 6 4 4 7 2 2 6 3 3 8 9 9 10 5 5 6 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 9 12 12 6 8 8 7 10 10 6 11 11 8 11 11 10 13 13 6 14 14 113.2082 119.6058 120.3553 120.0343 119.7946 120.287 119.9183 124.1291 116.0727 119.7975 119.1169 119.6418 121.2413 120.0794 119.9144 120.0062 119.4246 120.2915 120.2839 122.1647 124.1354 113.6999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 4 4 7 7 2 2 6 6 3 3 8 8 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 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 10 1 8 1 8 2 11 2 11 5 14 5 14 4 10 4 10 3 11 3 11 10 13 10 13 9 13 9 13 1.9198 -178.4041 179.0243 -0.9114 -0.1987 179.8656 -179.1888 0.8912 0.0367 -179.8833 -76.9253 103.1164 103.855 -76.1032 0.2749 -179.3898 -179.7898 0.5455 0.197 -179.8343 179.888 -0.1433 179.5923 -0.4082 -0.4881 179.5114 -179.9202 0.0803 0.111 -179.8885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2772 LenP2D= 10044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.68D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.01414 0.01798 0.01953 0.02017 0.02036 0.02088 0.02122 0.02162 0.02281 0.02305 0.07045 0.14126 0.15981 0.16046 0.17282 0.18440 0.18795 0.21941 0.23159 0.23772 0.24147 0.24963 0.25131 0.25306 0.28421 0.30498 0.33848 0.34038 0.39745 0.41746 0.42142 0.45083 0.47145 0.47424 0.49516 0.53048 0.59144 0.91858 RFO step: Lambda=-4.74604838D-07. 1 2 3 0.00154443 0.00000238 0.00000000 0.00000231 0.00000053 0.00000053 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 3.71223 3.72415 3.65811 2.60980 1.88698 2.37330 2.69064 2.69679 2.83113 2.68656 2.68327 2.65742 2.65732 2.06328 2.10109 1.91875 2.02963 2.16365 2.08990 2.13773 2.00203 2.14343 2.16156 2.05990 2.06172 2.13416 2.01289 2.13613 2.08347 2.08982 2.10990 2.08556 2.10530 2.09233 2.20017 2.10440 1.97861 0.00051 -3.14134 -3.14114 0.00074 0.00312 -3.13818 3.14040 -0.00129 -0.00374 3.13776 0.00369 -3.13986 -3.13515 0.00449 0.00028 -3.14106 -3.14158 0.00027 -0.00073 3.14103 3.14063 -0.00081 -3.14088 0.00126 0.00080 -3.14024 -3.14114 -0.00010 0.00029 3.14134 -0.00005 0.00004 0.00000 -0.00004 0.00011 -0.00019 0.00007 0.00019 -0.00005 -0.00010 0.00009 0.00000 0.00004 0.00000 -0.00004 0.00009 -0.00002 -0.00008 0.00009 0.00014 -0.00016 0.00001 -0.00012 0.00008 0.00004 0.00015 -0.00011 -0.00003 0.00005 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00004 -0.00004 0.00005 -0.00008 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00026 0.00002 -0.00015 -0.00018 0.00001 0.00002 0.00016 0.00016 -0.00019 -0.00008 0.00015 0.00000 0.00005 0.00002 0.00003 0.00035 0.00006 -0.00018 0.00012 0.00006 0.00002 -0.00008 -0.00012 -0.00002 0.00013 0.00015 -0.00004 -0.00011 0.00015 0.00000 -0.00015 0.00015 -0.00006 -0.00009 0.00007 -0.00011 0.00003 -0.00033 -0.00022 0.00070 0.00051 0.00093 0.00074 -0.00105 -0.00055 -0.00127 -0.00078 -0.00340 -0.00334 -0.00316 -0.00310 -0.00020 -0.00032 -0.00003 -0.00014 -0.00009 -0.00033 0.00001 -0.00022 0.00068 0.00041 0.00022 -0.00005 -0.00005 0.00022 0.00018 0.00046 -0.00002 0.00001 0.00009 0.00008 0.00018 -0.00027 -0.00006 0.00006 0.00006 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00011 0.00006 -0.00003 -0.00006 0.00009 0.00032 -0.00037 0.00005 -0.00013 0.00017 -0.00004 0.00024 -0.00026 0.00002 0.00004 -0.00010 0.00005 -0.00006 -0.00002 0.00007 0.00009 0.00017 -0.00026 0.00008 0.00026 -0.00034 -0.00073 -0.00212 -0.00251 0.00110 0.00097 0.00280 0.00267 0.00025 0.00134 -0.00159 -0.00050 -0.00015 -0.00034 0.00021 0.00002 0.00066 0.00032 0.00083 0.00050 -0.00062 -0.00067 -0.00050 -0.00055 -0.00061 -0.00055 -0.00027 -0.00022 -0.00029 0.00003 -0.00007 -0.00010 0.00019 -0.00026 0.00009 0.00022 -0.00013 -0.00009 0.00016 0.00002 0.00006 0.00000 -0.00008 0.00042 0.00003 -0.00024 0.00021 0.00038 -0.00035 -0.00003 -0.00025 0.00015 0.00009 0.00039 -0.00030 -0.00009 0.00019 -0.00010 -0.00010 0.00009 -0.00008 -0.00002 0.00016 0.00007 -0.00023 -0.00026 0.00004 0.00036 -0.00022 -0.00119 -0.00176 0.00005 0.00042 0.00153 0.00190 -0.00315 -0.00199 -0.00474 -0.00359 -0.00035 -0.00065 0.00018 -0.00012 0.00056 0.00000 0.00085 0.00028 0.00007 -0.00027 -0.00027 -0.00061 -0.00066 -0.00033 -0.00009 0.00024 3.71194 3.72418 3.65804 2.60970 1.88717 2.37304 2.69073 2.69702 2.83100 2.68646 2.68343 2.65743 2.65738 2.06328 2.10101 1.91917 2.02966 2.16341 2.09011 2.13811 2.00168 2.14340 2.16132 2.06006 2.06181 2.13455 2.01259 2.13604 2.08366 2.08972 2.10980 2.08566 2.10522 2.09231 2.20034 2.10446 1.97838 0.00026 -3.14129 -3.14078 0.00052 0.00193 -3.13995 3.14046 -0.00087 -0.00221 3.13965 0.00055 3.14133 -3.13989 0.00089 -0.00008 3.14147 -3.14140 0.00015 -0.00016 3.14102 3.14147 -0.00053 -3.14082 0.00100 0.00053 -3.14085 3.14139 -0.00042 0.00020 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000064 0.009616 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.038012e-07 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 10 11 12 7 9 10 8 15 12 7 9 12 8 10 11 11 13 14 1.9644 1.9707 1.9358 1.381 0.9985 1.2559 1.4238 1.4271 1.4982 1.4217 1.4199 1.4062 1.4062 1.0918 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 7 7 9 1 1 6 4 4 7 2 2 6 3 3 8 9 9 10 5 5 6 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 9 12 12 6 8 8 7 10 10 6 11 11 8 11 11 10 13 13 6 14 14 109.9363 116.2894 123.9678 119.7426 122.4827 114.7079 122.8094 123.8485 118.0238 118.1277 122.2783 115.3303 122.3913 119.3738 119.7379 120.8883 119.4938 120.6247 119.8815 126.0607 120.573 113.3662 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 4 4 7 7 2 2 6 6 3 3 8 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 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 10 1 8 1 8 2 11 2 11 5 14 5 14 4 10 4 10 3 11 3 11 10 13 10 13 9 13 9 0.0293 -179.9854 -179.9738 0.0425 0.179 -179.8047 179.9318 -0.0737 -0.2142 179.7803 0.2116 180.0992 -179.6306 0.257 0.0159 180.0306 -179.9993 0.0154 -0.0416 179.9676 179.9446 -0.0462 -179.9593 0.0725 0.0459 -179.9224 180.026 -0.0055 0.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; 0.000000 5.685997 0.000000 5.731241 5.698963 0.000000 3.166499 6.042065 2.989167 0.000000 3.394355 3.744889 6.935586 5.540628 0.000000 2.855908 2.853268 4.701831 3.695407 2.384161 0.000000 1.892422 4.161898 4.192278 2.443159 3.181303 1.396157 0.000000 2.874157 4.689282 2.875442 1.355245 4.488991 2.429210 1.409997 0.000000 4.161097 1.900100 4.163196 4.142189 3.351959 1.396114 2.413360 2.789216 0.000000 4.196004 4.166388 1.891902 2.351020 5.071925 2.809934 2.444603 1.415673 2.412851 0.000000 4.705260 2.865138 2.854267 3.633833 4.613144 2.437878 2.812878 2.432209 1.401571 1.392680 0.000000 3.120380 3.098854 6.217301 4.969516 1.202709 1.515575 2.526834 3.822365 2.522738 4.325408 3.821747 0.000000 5.801973 2.979021 2.971158 4.513655 5.463230 3.429121 3.909610 3.429934 2.172112 2.164034 1.096781 4.694398 0.000000 3.657355 3.246082 6.733231 5.556964 2.036675 2.203105 3.180925 4.426458 2.992343 4.870804 4.292712 1.101903 5.087482 0.000000 2.605183 6.548007 3.989286 1.003515 5.457238 3.936859 2.553798 1.978792 4.669047 3.231573 4.404061 4.991787 5.362952 5.574879 0.000000 0.3477753 0.2927706 0.1604850 -9.98620 -9.98572 -9.95759 -9.94946 -1.02277 -1.01855 -0.85445 -0.81537 -0.80138 -0.76045 -0.71541 -0.69817 -0.62208 -0.59482 -0.55617 -0.53600 -0.48990 -0.46274 -0.44678 -0.42606 -0.41894 -0.40394 -0.39018 -0.38149 -0.36571 -0.35248 -0.34407 -0.33173 -0.30603 -0.29981 -0.27982 -0.27263 -0.26727 -0.24391 -0.23479 -0.22114 -0.10295 -0.08324 -0.07697 -0.06282 -0.04269 -0.03491 -0.00268 0.02176 0.03077 0.03557 0.04881 0.05274 0.05429 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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 1.21511 0.80390 1.34776 0.95022 1.37069 0.49029 0.16322 0.53061 0.01708 0.01120 0.01554 1.21415 0.79834 1.12734 1.18117 1.36235 0.30847 0.35033 0.53469 0.01408 0.02063 0.01624 1.21399 0.79584 0.97135 1.33210 1.35698 0.18431 0.45889 0.53211 0.00880 0.02743 0.01909 1.13226 0.85945 0.94754 0.89592 1.15042 1.02296 1.29975 0.36233 0.21213 0.50711 1.13252 0.85914 0.98441 0.84336 1.25043 0.94927 1.18279 0.35081 0.30192 0.24988 1.17427 0.81390 0.75534 0.35389 0.91563 0.90640 0.81283 -0.08056 -0.41617 0.15235 1.17432 0.81395 0.72484 0.77114 0.92370 0.79312 0.88361 0.19475 -0.01590 0.32433 1.17434 0.81395 0.77280 0.22494 0.84780 0.88353 0.83850 -0.12319 -0.18610 0.15098 1.17437 0.81393 0.73293 0.75004 0.85805 0.86974 0.85478 0.09615 0.02396 0.29021 1.17438 0.81400 0.73628 0.72358 0.82168 0.90994 0.85199 0.00580 0.12464 0.28687 1.17435 0.81401 0.75534 0.48993 0.89351 0.95661 0.78048 -0.08100 0.17048 0.19050 1.17456 0.81384 0.79678 0.48823 0.89201 0.68709 0.93583 0.11943 0.16426 0.11891 0.50691 0.22034 0.51531 0.26554 0.46655 0.16489 0.8760 0.6479 -1.7242 2.0396 -104.0789 -86.7172 -98.4361 4.1904 5.8997 -1.5405 -7.6682 9.6935 -2.0254 4.1904 5.8997 -1.5405 -20.7494 31.6153 4.9500 6.3640 -9.5608 -15.3144 -10.7456 4.6645 1.6301 6.2176 -2580.5935 -1792.0098 -159.3898 69.3542 19.5584 86.3978 -28.8193 -35.9192 -36.3844 -702.8833 -462.6548 -365.6436 -27.7564 -2.1541 18.1927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7856999999999 AuxInfo=1/0/N:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; 0.000000 5.965474 0.000000 5.742656 5.733305 0.000000 3.078766 6.172704 3.054344 0.000000 2.986780 4.476801 7.135680 5.397674 0.000000 2.981688 2.987337 4.798887 3.777378 2.457012 0.000000 1.964426 4.281666 4.229325 2.472978 3.037491 1.423823 0.000000 2.866146 4.794978 2.908598 1.381046 4.456442 2.498401 1.421664 0.000000 4.277964 1.970736 4.218308 4.207448 3.709113 1.427080 2.421511 2.827474 0.000000 4.207500 4.205355 1.935788 2.401283 5.221722 2.863102 2.437346 1.419924 2.429406 0.000000 4.773486 2.869264 2.902611 3.697672 4.929815 2.482777 2.812435 2.458378 1.406244 1.406193 0.000000 3.341697 3.243417 6.296112 5.052681 1.255897 1.498170 2.579817 3.889614 2.530300 4.360496 3.839154 0.000000 5.864862 2.929133 3.001543 4.567804 5.867206 3.469206 3.904274 3.444670 2.175759 2.167793 1.091839 4.705845 0.000000 4.452008 2.608480 6.784552 5.949954 2.057661 2.191349 3.510706 4.689734 2.656118 4.884984 4.061762 1.111849 4.731506 0.000000 2.427879 6.633445 4.052830 0.998546 5.117284 3.942910 2.525014 1.960820 4.671010 3.242099 4.416573 5.008892 5.372341 6.010331 0.000000 0.3180552 0.2961612 0.1533593 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 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 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 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= 2769 LenP2D= 9990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.93D-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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -458.368732061505 -458.293532053660 0.075200007845 -458.482728209534 -0.189196155874 -458.524077926938 -0.041349717405 -458.546430761354 -0.022352834415 -458.547705818340 -0.001275056986 -458.547892087294 -0.000186268955 -458.547913122511 -0.000021035217 -458.547914984546 -0.000001862035 -458.547915172691 -0.000000188144 -458.547915210162 -0.000000037471 -458.547915211993 -0.000000001832 -458.547915212296 -0.000000000302 -458.547915212393 -0.000000000097 -458.547915212401 -0.000000000008 -458.547915212 15 4.305323396078e+02 -2.201578226534e+03 7.393823374889e+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. 3.44656242e-01 2.54917551e-01 -6.78349152e-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 0.000016444 0.025819738 0.000050094 -0.016186910 -0.015806548 -0.001599694 0.017385494 -0.005221115 0.001138389 0.018140420 0.027121225 0.002118353 -0.041402916 0.026593448 0.054337322 -0.009301801 0.002631225 -0.003451624 0.004701058 -0.020251689 0.001981732 -0.001575820 -0.004563413 -0.000634846 0.010451165 0.004741397 -0.000469281 -0.011839133 0.004511187 -0.000389230 -0.001716940 -0.014102854 -0.000584954 0.038232598 -0.024910261 -0.042870434 -0.000249971 0.002585534 0.000042071 -0.006896965 -0.000371522 -0.009049381 0.000243277 -0.008776353 -0.000618517 0.054337322 0.017093807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.564837379497 -458.564978623939 -0.000141244442 -458.564977136558 0.000001487381 -458.564980297270 -0.000003160711 -458.564981229688 -0.000000932418 -458.564981442756 -0.000000213068 -458.564981445753 -0.000000002997 -458.564981445926 -0.000000000173 -458.564981445994 -0.000000000068 -458.564981446006 -0.000000000012 -458.564981445996 0.000000000009 -458.564981446 11 4.299495370711e+02 -2.183673828329e+03 7.307822775571e+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 -18.829812 -18.786250 -10.024309 -10.008971 -10.007245 -10.003604 -10.002678 -9.974014 -9.961027 -1.017659 -0.977674 -0.851145 -0.803618 -0.797006 -0.759723 -0.721648 -0.704874 -0.625605 -0.592748 -0.556715 -0.539624 -0.477770 -0.457765 -0.439623 -0.426670 -0.421852 -0.394850 -0.380325 -0.378062 -0.368314 -0.350392 -0.347118 -0.322143 -0.305553 -0.296847 -0.285625 -0.277452 -0.273193 -0.253435 -0.231610 -0.221871 -0.131608 -0.105898 -0.079071 -0.062654 -0.055998 -0.039606 0.004228 0.026867 0.027993 0.034709 0.046079 0.050138 0.051813 0.053404 0.059013 0.065350 0.080315 0.113083 0.132884 0.133890 0.167042 0.182055 0.199873 0.208012 0.228630 0.255127 0.267231 0.278327 0.294302 0.311652 0.325404 0.326912 0.347157 0.359071 0.363798 0.365731 0.368098 0.375015 0.375776 0.384413 0.394849 0.398001 0.408404 0.426893 0.429700 0.452150 0.454914 0.461597 0.468352 0.482727 0.511615 0.511888 0.547390 0.550890 0.586467 0.628282 0.692905 0.705485 0.712211 0.740181 0.752539 0.761654 0.794605 0.843929 0.895802 0.906989 0.953411 0.991585 1.009575 1.063576 1.068479 1.080273 1.152414 1.280866 1.679440 1.715470 7.080106 8.164194 8.525234 22.209668 22.476444 22.512841 22.535719 22.621462 22.634031 22.742491 41.495457 41.519349 29.115862 29.116824 15.955684 15.955007 15.956225 15.956643 15.956289 15.954176 15.953705 2.550652 2.671216 1.428491 0.860877 0.870294 0.730677 1.433447 1.559791 1.550807 1.669655 1.585585 1.500304 1.549585 1.300222 1.325695 1.197844 1.098444 1.849030 1.518706 1.515569 1.520500 2.009006 1.336697 1.070299 1.138033 0.979474 0.777009 0.833323 0.821946 1.103990 1.509569 2.187618 1.768180 1.500944 1.632740 1.478418 1.463156 1.854478 0.978659 0.357550 0.251104 0.288342 0.409100 0.222123 0.394556 0.299588 0.397377 1.821437 0.943899 1.607898 1.870887 1.696177 1.103905 1.281949 1.511410 1.392355 1.259831 2.284051 1.274193 1.278794 1.430473 1.065302 1.366615 2.097729 1.796458 1.795106 1.899347 1.897312 1.399471 1.998629 1.474646 2.080592 1.728714 1.346072 1.680838 1.156909 1.367275 1.314390 1.022295 1.027781 2.589846 1.418000 1.585662 2.941175 3.113528 2.087256 2.123168 2.435775 2.599962 2.657458 2.293596 2.102123 2.209767 2.227184 2.367424 2.732277 2.896401 2.635884 2.977866 2.888325 2.795985 3.059129 2.867068 2.998491 2.636525 2.796986 5.088619 5.143516 3.307957 3.552764 3.641754 57.396035 57.403982 57.397408 57.392144 57.385054 57.388721 57.379811 105.845103 105.843374 4.299495370711D+02 PT1064.400S Sat Nov 4 18:08:03 2017 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 0.084377 0.072229 0.099100 -0.389866 -0.104533 0.612106 -0.587856 0.602452 -0.464154 -0.449170 -0.144206 -0.190944 0.272758 0.219148 0.368559 0.00000 -10.00360 -10.00268 -9.97401 -9.96103 -1.01766 -0.97767 -0.85115 -0.80362 -0.79701 -0.75972 -0.72165 -0.70487 -0.62560 -0.59275 -0.55671 -0.53962 -0.47777 -0.45776 -0.43962 -0.42667 -0.42185 -0.39485 -0.38033 -0.37806 -0.36831 -0.35039 -0.34712 -0.32214 -0.30555 -0.29685 -0.28562 -0.27745 -0.27319 -0.25344 -0.23161 -0.22187 -0.13161 -0.10590 -0.07907 -0.06265 -0.05600 -0.03961 0.00423 0.02687 0.02799 0.03471 0.04608 0.05014 0.05181 0.05340 0.05901 0.06535 0.08032 0.11308 0.13288 0.13389 0.16704 0.18206 0.19987 0.20801 0.22863 0.25513 0.26723 0.27833 0.29430 0.31165 0.32540 0.32691 0.34716 0.35907 0.36380 0.36573 0.36810 0.37502 0.37578 0.38441 0.39485 0.39800 0.40840 0.42689 0.42970 0.45215 0.45491 0.46160 0.46835 0.48273 0.51162 0.51189 0.54739 0.55089 0.58647 0.62828 0.69291 0.70548 0.71221 0.74018 0.75254 0.76165 0.79461 0.84393 0.89580 0.90699 0.95341 0.99158 1.00957 1.06358 1.06848 1.08027 1.15241 1.28087 1.67944 1.71547 7.08011 8.16419 8.52523 22.20967 22.47644 22.51284 22.53572 22.62146 22.63403 22.74249 41.49546 41.51935 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 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0.31978 0.75725 0.69455 -0.73667 -1.71158 -0.28046 -0.42019 0.88241 1.09833 -0.10852 0.30061 0.34705 -0.30979 0.00841 0.31092 0.35479 -0.56826 0.28686 -0.52793 -0.00049 0.01564 0.02085 -0.05149 -0.04765 0.00016 0.03094 -0.00217 0.01462 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 1.21818 0.79509 1.37240 0.91668 1.35536 0.49372 0.16574 0.53659 0.01820 0.00710 0.01714 1.21609 0.79170 1.17176 1.12445 1.35622 0.35899 0.33868 0.54365 0.01399 0.01051 0.01534 1.21600 0.79121 0.96234 1.33147 1.35310 0.18975 0.46448 0.53324 0.00849 0.02555 0.01791 1.13231 0.85939 0.95088 0.90321 1.13749 1.02471 1.29410 0.36249 0.20635 0.50568 1.13258 0.85907 0.98263 0.86888 1.31331 1.10465 0.93231 0.41567 0.21832 0.34508 1.17431 0.81397 0.74997 0.43495 0.91415 0.88685 0.81435 -0.11455 -0.45448 0.18348 1.17444 0.81391 0.72805 0.79354 0.91438 0.77117 0.85210 0.17233 0.01198 0.29353 1.17438 0.81399 0.77106 0.24982 0.84576 0.87684 0.83079 -0.12297 -0.16376 0.16314 1.17450 0.81389 0.73744 0.76203 0.84815 0.85157 0.82223 0.14165 0.01375 0.27464 1.17447 0.81397 0.74060 0.72939 0.80846 0.90451 0.82920 0.03539 0.10454 0.27834 1.17437 0.81402 0.75717 0.49327 0.88632 0.95764 0.78147 -0.10145 0.17548 0.19369 1.17460 0.81388 0.79323 0.48310 0.92341 0.90092 0.66934 0.12967 0.11966 0.17255 0.50751 0.21041 0.50843 0.30279 0.46883 0.18320 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 0.103804 0.058615 0.106466 -0.376615 -0.172509 0.596992 -0.525435 0.560950 -0.439861 -0.418877 -0.131982 -0.180372 0.282077 0.188774 0.347973 0.00000 4.66676764e-01 -4.24306470e-01 4.00630186e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1862 -1.0785 0.0102 1.6032 -103.6142 -90.9697 -97.7988 7.7732 0.1105 1.3580 -6.1533 6.4912 -0.3379 7.7732 0.1105 1.3580 -34.5988 14.0216 19.7212 15.2199 -30.1860 5.3404 -16.5637 3.1959 9.0346 -0.4759 -2550.3756 -1974.2609 -154.8490 96.1051 -83.0036 124.9584 -62.4484 -89.0918 -90.0193 -776.5708 -456.8258 -392.6346 -20.8081 -23.2614 15.9994 0 -458.5649814 2.871E-9 6.616E-5 -4.5748037,4.8260311,-0.2512275,5.7791748,0.0821743,1.009652 C01 [X(C7H3Br3O2)] 0.4666768 -0.4243065 0.0040063 @ 0.000078920 -0.000037439 0.000007995 0.000028846 -0.000081357 -0.000013190 -0.000008317 -0.000016282 0.000017438 -0.000110564 -0.000048060 -0.000009946 0.000033008 -0.000194755 0.000049713 -0.000095066 0.000031750 -0.000076531 0.000021313 0.000098374 -0.000009998 -0.000024533 0.000061032 0.000016770 0.000003780 -0.000105454 0.000037017 0.000068117 -0.000032688 -0.000009944 -0.000032722 -0.000042418 -0.000011545 0.000000132 0.000228603 -0.000052205 0.000001200 0.000002224 0.000012391 0.000031770 0.000013416 0.000036237 0.000004114 0.000123055 0.000005800 355.7856999999999 AuxInfo=1/0/N:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200803 EM64L-G09RevD.01 4-Nov-2017 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:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27970.inp" -scrdir="/scratch/" chk=000200803-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 000200803 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| 0.000287 0.000083 0.014286 0.003122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.3770201456 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:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; 0.000000 5.965474 0.000000 5.742656 5.733306 0.000000 3.078766 6.172704 3.054344 0.000000 2.986781 4.476802 7.135680 5.397674 0.000000 2.981688 2.987338 4.798887 3.777378 2.457011 0.000000 1.964426 4.281667 4.229325 2.472978 3.037491 1.423822 0.000000 2.866146 4.794979 2.908597 1.381046 4.456442 2.498401 1.421665 0.000000 4.277964 1.970736 4.218308 4.207449 3.709113 1.427080 2.421511 2.827474 0.000000 4.207500 4.205355 1.935789 2.401283 5.221722 2.863102 2.437346 1.419924 2.429406 0.000000 4.773486 2.869264 2.902611 3.697672 4.929815 2.482778 2.812436 2.458379 1.406244 1.406193 0.000000 3.341697 3.243418 6.296112 5.052681 1.255897 1.498170 2.579817 3.889614 2.530300 4.360496 3.839155 0.000000 5.864862 2.929133 3.001543 4.567804 5.867206 3.469207 3.904274 3.444670 2.175760 2.167793 1.091839 4.705845 0.000000 4.452008 2.608480 6.784552 5.949954 2.057662 2.191349 3.510706 4.689734 2.656117 4.884983 4.061761 1.111849 4.731506 0.000000 2.427879 6.633444 4.052830 0.998546 5.117283 3.942909 2.525014 1.960819 4.671009 3.242098 4.416572 5.008891 5.372340 6.010330 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:11,12,6,9,10,7,8,2,3,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15BrBrBrOO1C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s4s7;s2s6;s3s8;s9s10;s5s6;s11;s12;s4;/rC:;;;;;;;;;;;;;;; 0.3180552 0.2961612 0.1533593 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= 2769 LenP2D= 9990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 3.93D-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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -458.396612644539 -457.925227612211 0.471385032328 -458.336676992239 -0.411449380029 -458.512288544121 -0.175611551881 -458.555317005805 -0.043028461684 -458.560530767522 -0.005213761717 -458.564671011614 -0.004140244092 -458.564953975929 -0.000282964315 -458.564965577708 -0.000011601779 -458.564974295418 -0.000008717710 -458.564974447483 -0.000000152065 -458.564974484825 -0.000000037342 -458.564974487191 -0.000000002366 -458.564974487730 -0.000000000539 -458.564974487804 -0.000000000074 -458.564974487824 -0.000000000020 -458.564974487819 0.000000000005 -458.564974488 17 4.299495820471e+02 -2.183673873385e+03 7.307822967043e+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. 45 vectors produced by pass 0 Test12= 7.52D-15 2.08D-09 XBig12= 5.81D+02 1.50D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 1.66D+02 2.20D+00. 45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.53D+00 2.49D-01. 45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 6.25D-03 1.34D-02. 44 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 1.79D-06 1.81D-04. 15 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 1.68D-10 1.56D-06. 2 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 3.14D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.702 4.091 178.637 0.044 0.016 42.448 407.870 28.006 359.289 0.197 0.134 59.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.800S Sat Nov 4 18:15:18 2017 -18.82981 -18.78626 -10.02430 -10.00897 -10.00724 -10.00360 -10.00267 -9.97402 -9.96102 -1.01766 -0.97768 -0.85115 -0.80362 -0.79701 -0.75972 -0.72165 -0.70487 -0.62560 -0.59275 -0.55671 -0.53962 -0.47777 -0.45777 -0.43962 -0.42666 -0.42185 -0.39485 -0.38033 -0.37806 -0.36831 -0.35039 -0.34712 -0.32214 -0.30555 -0.29684 -0.28562 -0.27746 -0.27320 -0.25344 -0.23161 -0.22187 -0.13160 -0.10590 -0.07907 -0.06266 -0.05599 -0.03961 0.00423 0.02687 0.02800 0.03472 0.04608 0.05013 0.05182 0.05343 0.05903 0.06536 0.08032 0.11308 0.13289 0.13389 0.16707 0.18207 0.19987 0.20803 0.22866 0.25512 0.26726 0.27835 0.29429 0.31167 0.32543 0.32693 0.34713 0.35908 0.36380 0.36573 0.36808 0.37505 0.37578 0.38441 0.39487 0.39801 0.40844 0.42693 0.42969 0.45221 0.45495 0.46163 0.46832 0.48272 0.51165 0.51189 0.54739 0.55088 0.58647 0.62826 0.69292 0.70549 0.71222 0.74018 0.75250 0.76166 0.79458 0.84392 0.89581 0.90698 0.95342 0.99160 1.00962 1.06358 1.06846 1.08031 1.15243 1.28086 1.67943 1.71547 7.08011 8.16421 8.52517 22.20967 22.47645 22.51284 22.53572 22.62146 22.63404 22.74249 41.49546 41.51934 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 0.103699 0.058719 0.106442 -0.376597 -0.172539 0.596821 -0.525188 0.561089 -0.440066 -0.418860 -0.131974 -0.180351 0.282074 0.188757 0.347975 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 0.103699 0.058719 0.106442 -0.028621 -0.172539 0.596821 -0.525188 0.561089 -0.440066 -0.418860 0.150100 0.008406 0.00000 -5.41243830e-01 -3.23613847e-01 -5.06303025e-03 1.96702323e+02 4.09090317e+00 1.78636968e+02 4.36963338e-02 1.64352951e-02 4.24475732e+01 -3.9718 -3.4727 0.0003 0.0005 0.0005 3.5985 42.9873 80.8612 95.1934 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 42.9812 80.8600 95.1932 117.8451 133.2511 140.7921 201.0583 218.6412 260.5817 264.0849 278.3483 310.3880 351.1975 502.4284 508.0761 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