Gaussian 09 GINC-KIMIK2035 CBGUSER 000119460 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.98899999999992 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2882.inp" -scrdir="/scratch/" chk=000119460.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 000119460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 4 4 5 11 12 13 6 7 8 14 9 15 10 16 10 17 1.8899 1.4282 1.4335 1.4955 1.49 1.086 1.0826 1.0825 1.3948 1.3948 1.395 1.0865 1.3949 1.0869 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 2 2 3 3 12 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 5 11 11 12 13 12 13 13 6 7 7 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 116.7423 115.8999 119.8004 116.5251 116.5521 117.4212 117.4101 118.1845 119.4648 114.6139 119.9624 120.0276 120.01 119.9925 121.3152 118.6911 119.9972 120.5624 119.4404 119.999 119.088 120.913 120.002 119.0711 120.927 120.0194 119.9811 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 2 2 4 4 11 11 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 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 12 13 12 13 6 7 6 7 6 7 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 -148.5669 -0.8459 0.929 148.65 -22.4723 157.5135 -89.9894 89.9964 120.5226 -59.4916 179.9832 -0.4124 -0.0025 179.6018 -179.978 -0.0088 0.0078 179.9769 -0.0017 179.9318 -179.6163 0.3171 -0.0088 179.9791 -179.9783 0.0096 -179.9171 0.0007 0.1506 -179.9316 179.9224 0.0046 -0.0653 -179.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2701 NPrTT= 13582 LenC2= 2631 LenP2D= 9682. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 8.14D-04 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.01688 0.02074 0.02155 0.02156 0.02157 0.02157 0.02159 0.02168 0.02183 0.02568 0.03350 0.04078 0.12743 0.13941 0.14978 0.16001 0.16014 0.16022 0.16050 0.16529 0.17837 0.20309 0.22009 0.22590 0.23448 0.24804 0.25053 0.25162 0.31681 0.32836 0.34129 0.35163 0.35212 0.35235 0.35256 0.35415 0.35696 0.36617 0.42263 0.42612 0.46460 0.46533 0.46668 0.52105 RFO step: Lambda=-2.20674870D-08. 1 2 0.00114505 0.00000090 0.00000079 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.71384 2.86057 2.84360 2.84735 2.82479 2.07588 2.07322 2.07389 2.67902 2.67803 2.66671 2.07009 2.66957 2.07243 2.66642 2.06669 2.66405 2.06656 2.03782 1.97615 2.12800 2.04177 2.01990 2.00728 2.00495 2.08744 2.06837 2.02762 2.11293 2.09213 2.07811 2.10714 2.07782 2.09772 2.11020 2.09515 2.07784 2.07704 2.10344 2.10267 2.07347 2.10425 2.10545 2.08135 2.08153 2.12026 -2.64973 0.00947 0.02126 2.68046 0.32639 -2.82144 -0.88641 2.24894 2.72031 -0.42753 3.12095 -0.05512 -0.01445 3.09266 -3.11718 0.02174 0.01830 -3.12597 0.00056 3.13350 -3.10616 0.02678 -0.00809 3.13886 3.13615 -0.00008 -3.14094 0.01000 0.00930 -3.12294 -3.13851 -0.00627 -0.00228 3.12996 0.00000 0.00007 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00013 0.00020 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00007 -0.00007 0.00014 -0.00005 -0.00005 0.00011 0.00007 0.00000 0.00000 -0.00013 0.00006 -0.00007 0.00001 0.00001 -0.00011 0.00010 0.00001 0.00001 -0.00002 -0.00006 0.00006 0.00000 -0.00007 0.00004 0.00002 -0.00006 -0.00005 0.00010 0.00018 -0.00014 0.00027 -0.00005 0.00222 0.00210 0.00222 0.00211 0.00213 0.00202 -0.00010 -0.00015 0.00002 -0.00004 0.00012 0.00005 0.00001 -0.00006 -0.00001 -0.00009 0.00005 -0.00003 -0.00004 -0.00001 0.00003 0.00006 -0.00010 -0.00003 -0.00002 0.00006 0.00012 0.00005 0.00009 0.00002 -0.00004 0.00021 -0.00007 -0.00006 -0.00009 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00011 0.00002 -0.00005 0.00009 0.00011 0.00015 -0.00005 -0.00005 -0.00009 -0.00004 0.00003 0.00001 -0.00001 0.00011 -0.00010 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00015 -0.00031 0.00034 -0.00012 0.00012 0.00012 0.00019 0.00019 0.00004 0.00004 -0.00008 -0.00015 -0.00008 -0.00015 0.00002 0.00011 0.00002 0.00011 0.00004 0.00013 0.00011 0.00019 0.00008 0.00001 -0.00001 -0.00007 0.00006 0.00006 -0.00002 -0.00003 -0.00012 -0.00012 -0.00006 -0.00005 0.00009 0.00041 -0.00014 -0.00009 -0.00013 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00005 -0.00017 0.00016 -0.00009 0.00005 0.00023 0.00022 -0.00006 -0.00005 -0.00022 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00003 0.00008 0.00033 -0.00045 0.00061 -0.00017 0.00234 0.00223 0.00241 0.00230 0.00217 0.00206 -0.00018 -0.00030 -0.00007 -0.00019 0.00014 0.00016 0.00003 0.00005 0.00004 0.00004 0.00016 0.00016 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00000 -0.00007 0.00003 -0.00004 3.71393 2.86097 2.84346 2.84726 2.82466 2.07587 2.07325 2.07393 2.67904 2.67804 2.66670 2.07010 2.66960 2.07242 2.66641 2.06668 2.66402 2.06655 2.03787 1.97597 2.12816 2.04168 2.01995 2.00751 2.00518 2.08738 2.06832 2.02740 2.11296 2.09208 2.07813 2.10713 2.07782 2.09772 2.11019 2.09512 2.07787 2.07700 2.10349 2.10267 2.07343 2.10429 2.10545 2.08131 2.08150 2.12034 -2.64939 0.00902 0.02188 2.68029 0.32873 -2.81922 -0.88400 2.25123 2.72248 -0.42547 3.12077 -0.05543 -0.01452 3.09247 -3.11704 0.02190 0.01833 -3.12592 0.00060 3.13353 -3.10600 0.02694 -0.00805 3.13887 3.13617 -0.00009 -3.14098 0.01003 0.00926 -3.12291 -3.13851 -0.00634 -0.00225 3.12992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.004483 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.917158e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 4 4 5 11 12 13 6 7 8 14 9 15 10 16 10 17 1.9653 1.5137 1.5048 1.5068 1.4948 1.0985 1.0971 1.0975 1.4177 1.4172 1.4112 1.0954 1.4127 1.0967 1.411 1.0936 1.4098 1.0936 -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|-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 2 2 4 4 5 2 2 3 3 12 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 5 11 11 12 13 12 13 13 6 7 7 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 116.7587 113.2249 121.9256 116.9847 115.732 115.0089 114.8753 119.6013 118.5087 116.1741 121.0621 119.8701 119.0668 120.73 119.0501 120.1903 120.9053 120.0433 119.0513 119.0057 120.5183 120.4741 118.8012 120.5646 120.6334 119.2526 119.2631 121.4821 -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 5 5 11 11 2 2 4 4 11 11 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 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 12 13 12 13 6 7 6 7 6 7 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 -151.8183 0.5424 1.2182 153.5788 18.701 -161.6566 -50.7878 128.8545 155.8621 -24.4955 178.8172 -3.1584 -0.828 177.1965 -178.6012 1.2456 1.0483 -179.1049 0.0321 179.5362 -177.9699 1.5342 -0.4636 179.8436 179.6881 -0.0047 -179.9627 0.573 0.5329 -178.9313 -179.8234 -0.3592 -0.1309 -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 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.930031 0.000000 6.169567 1.428161 0.000000 7.032866 1.433511 1.495454 0.000000 4.679522 2.484957 1.490046 2.582916 0.000000 4.161701 2.871127 2.498304 3.424557 1.394769 0.000000 4.161138 3.734138 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.21217 0.79176 0.95020 1.37531 1.35163 0.16497 0.52844 0.54170 0.00836 0.02813 0.01967 1.13258 0.85905 0.97035 0.94248 1.22038 1.02729 1.12401 0.38558 0.28550 0.30586 1.17427 0.81403 0.76101 0.54356 0.88551 0.80434 0.93256 0.06491 0.09712 0.12980 1.17430 0.81424 0.76682 0.57822 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0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.105590 0.000000 6.279666 1.513746 0.000000 7.184960 1.504767 1.506755 0.000000 4.785100 2.561922 1.494814 2.624292 0.000000 4.246458 2.940683 2.535964 3.207121 1.417677 0.000000 4.245626 3.846703 2.520487 3.755244 1.417155 2.443413 0.000000 2.926329 4.343637 3.832125 4.555383 2.458811 1.411164 2.827439 0.000000 2.925465 5.008694 3.824497 4.960692 2.461808 2.831702 1.412677 2.460888 0.000000 1.965279 5.187446 4.314424 5.264238 2.819822 2.431736 2.429401 1.411007 1.409755 0.000000 6.826929 2.193084 1.098509 2.231394 2.206136 3.457561 2.728625 4.643312 4.128473 4.890720 0.000000 8.181407 2.205405 2.259877 1.097102 3.565661 4.289546 4.527928 5.627454 5.813661 6.255250 2.547338 0.000000 6.895199 2.204098 2.247937 1.097457 2.837432 3.028986 3.998861 4.252737 4.995571 5.078294 3.158337 1.862856 0.000000 5.104671 2.551379 2.740637 3.011275 2.172092 1.095443 3.432262 2.178557 3.926627 3.428891 3.766498 4.094915 2.732280 0.000000 5.093932 4.192957 2.732896 3.988161 2.183401 3.440629 1.096683 3.924076 2.168637 3.420725 2.512225 4.535519 4.423789 4.341540 0.000000 3.026178 4.976204 4.714498 5.261564 3.451089 2.180567 3.921003 1.093645 3.449624 2.179955 5.596967 6.353325 4.824505 2.517532 5.017595 0.000000 3.028112 5.978550 4.701548 5.870868 3.453556 3.925261 2.182368 3.450881 1.093577 2.180463 4.829530 6.639624 5.948136 5.020103 2.501371 4.351385 0.000000 3.9307462 0.3474577 0.3270251 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= 115 115 115 115 115 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2701 NPrTT= 13582 LenC2= 2628 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 9.07D-04 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 115 115 115 115 115 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -396.949760715188 -396.989145458520 -0.039384743332 -397.072787229663 -0.083641771142 -397.073981051823 -0.001193822160 -397.078327476325 -0.004346424502 -397.078420107064 -0.000092630739 -397.078428762465 -0.000008655401 -397.078432249153 -0.000003486688 -397.078432279342 -0.000000030189 -397.078432301193 -0.000000021850 -397.078432302499 -0.000000001306 -397.078432302613 -0.000000000115 -397.078432302625 -0.000000000012 -397.078432303 13 3.869489909546e+02 -1.827829929214e+03 5.897139866227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23267388. IVT= 59639 IEndB= 59639 NGot= 939524096 MDV= 917216673 LenX= 917216673 LenY= 917203007 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.11037662e-01 -8.16949584e-01 -7.41610124e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.026885278 0.002234890 -0.003141901 0.021777800 0.056706493 0.010216316 -0.022242855 -0.026106842 0.002483673 0.002444700 -0.029268319 -0.016041920 0.017725176 0.000666637 0.004008304 -0.000480583 0.009401381 0.000613464 -0.000651568 -0.006844933 0.001501438 -0.005664158 0.012449341 -0.001134618 -0.006415563 -0.014393872 -0.000447154 0.011571161 -0.000016680 0.001239888 0.002777203 -0.002502586 0.009100340 0.011203920 -0.002598987 0.001010663 -0.005363979 0.003085143 -0.008567074 0.005895311 0.002054889 -0.000188860 0.002687267 -0.005497172 0.000341604 -0.003807713 0.003976838 -0.000383165 -0.004570842 -0.003346221 -0.000610997 0.056706493 0.012801051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -397.090404125505 -397.090445421310 -0.000041295805 -397.090445384009 0.000000037301 -397.090445678748 -0.000000294739 -397.090445754501 -0.000000075752 -397.090445762679 -0.000000008179 -397.090445762819 -0.000000000140 -397.090445762869 -0.000000000050 -397.090445762870 -0.000000000001 -397.090445763 9 3.862884993973e+02 -1.811256548184e+03 5.818434282247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=23266237. IVT= 59639 IEndB= 59639 NGot= 939524096 MDV= 917216673 LenX= 917216673 LenY= 917203007 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= 6670 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 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 -18.785292 -9.972254 -9.970094 -9.961059 -9.935106 -9.929668 -9.928392 -9.928334 -9.923405 -0.974185 -0.808229 -0.757699 -0.698176 -0.695186 -0.622677 -0.588627 -0.571348 -0.534329 -0.482956 -0.454771 -0.426398 -0.420248 -0.412756 -0.395077 -0.364628 -0.358500 -0.348170 -0.326158 -0.322214 -0.308059 -0.271324 -0.258254 -0.246805 -0.229769 -0.217549 -0.062237 -0.057759 -0.050384 0.020381 0.033924 0.041968 0.053526 0.056620 0.087705 0.088747 0.094647 0.106526 0.141375 0.144807 0.159347 0.172509 0.181066 0.192562 0.209339 0.213635 0.258628 0.267354 0.282375 0.286560 0.306196 0.314407 0.323668 0.328414 0.333599 0.342203 0.359826 0.369456 0.376128 0.387694 0.395293 0.402131 0.409036 0.416926 0.421549 0.427141 0.443305 0.460194 0.482131 0.492477 0.528581 0.547509 0.601371 0.628955 0.651351 0.660869 0.694891 0.730193 0.744549 0.802193 0.831390 0.899549 0.905068 0.930176 0.954619 0.979676 1.012673 1.035025 1.095850 1.130780 1.161865 1.193836 1.297311 1.318716 1.428367 1.603662 7.416437 22.261818 22.459928 22.517704 22.550421 22.584521 22.641336 22.680351 22.758388 41.476315 29.118451 15.956727 15.957522 15.957324 15.954926 15.954984 15.954692 15.955180 15.954643 2.311037 1.386822 0.966407 1.572368 1.492752 1.929066 1.515001 1.457541 1.435599 1.066732 1.354798 1.331104 1.365445 1.328349 1.187059 1.215191 1.134068 1.611340 1.352364 1.454073 1.433381 1.110844 0.756978 1.148100 1.981973 1.481411 1.542071 1.387974 1.429031 2.054461 1.724768 0.304550 0.524672 0.388535 1.279547 1.305397 1.421220 1.211583 1.300871 1.410258 1.229321 1.192505 1.382381 1.163561 1.071160 1.146569 1.311884 1.350409 1.542189 1.402255 1.565420 1.337769 1.403059 2.177227 1.245816 1.423653 1.645595 1.862704 2.076653 1.771035 1.532127 1.725885 1.667844 2.171175 2.004194 1.979865 1.589663 1.187383 1.830088 1.520541 1.912353 2.220865 3.337881 2.369146 1.800413 2.259738 2.331683 2.398231 1.983255 2.638197 2.665504 2.822088 2.856590 3.022727 2.956123 3.045078 2.981388 3.070850 2.665859 2.590739 2.538237 2.610509 2.815239 2.707008 2.898342 5.119284 3.342324 57.405509 57.409645 57.398014 57.407176 57.393802 57.384979 57.396363 57.381674 105.848278 3.862884993973D+02 PT775.100S 2017-08-25T16:21:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O C C C C C C C C H H H H H H H 0.027666 -0.253081 -0.207102 -0.347589 0.394620 -0.382787 -0.394689 -0.160434 -0.168728 -0.243416 0.253437 0.222752 0.229419 0.277956 0.248651 0.252385 0.250940 0.00000 -9.92967 -9.92839 -9.92833 -9.92340 -0.97419 -0.80823 -0.75770 -0.69818 -0.69519 -0.62268 -0.58863 -0.57135 -0.53433 -0.48296 -0.45477 -0.42640 -0.42025 -0.41276 -0.39508 -0.36463 -0.35850 -0.34817 -0.32616 -0.32221 -0.30806 -0.27132 -0.25825 -0.24680 -0.22977 -0.21755 -0.06224 -0.05776 -0.05038 0.02038 0.03392 0.04197 0.05353 0.05662 0.08770 0.08875 0.09465 0.10653 0.14137 0.14481 0.15935 0.17251 0.18107 0.19256 0.20934 0.21363 0.25863 0.26735 0.28238 0.28656 0.30620 0.31441 0.32367 0.32841 0.33360 0.34220 0.35983 0.36946 0.37613 0.38769 0.39529 0.40213 0.40904 0.41693 0.42155 0.42714 0.44330 0.46019 0.48213 0.49248 0.52858 0.54751 0.60137 0.62895 0.65135 0.66087 0.69489 0.73019 0.74455 0.80219 0.83139 0.89955 0.90507 0.93018 0.95462 0.97968 1.01267 1.03502 1.09585 1.13078 1.16186 1.19384 1.29731 1.31872 1.42837 1.60366 7.41644 22.26182 22.45993 22.51770 22.55042 22.58452 22.64134 22.68035 22.75839 41.47631 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 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 -18.78529 -9.97225 -9.97009 -9.96106 -9.93511 -9.92967 -9.92839 -9.92833 -9.92340 -0.97419 -0.80823 -0.75770 -0.69818 -0.69519 -0.62268 -0.58863 -0.57135 -0.53433 -0.48296 -0.45477 -0.42640 -0.42025 -0.41276 -0.39508 -0.36463 -0.35850 -0.34817 -0.32616 -0.32221 -0.30806 -0.27132 -0.25825 -0.24680 -0.22977 -0.21755 -0.06224 -0.05776 -0.05038 0.02038 0.03392 0.04197 0.05353 0.05662 0.08770 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-0.16282 0.37348 0.41238 -0.81764 -0.17870 -1.94961 1.63752 2.01424 1.79157 -0.12091 -1.12906 -0.42584 0.18391 0.23065 -0.49633 -0.08075 -1.36309 0.26526 0.98779 -0.38806 1.59100 -0.19824 1.15996 2.21081 -1.59234 -1.33871 -2.24733 -2.50021 0.18446 -0.78501 -0.06841 0.06002 -0.08132 -0.13000 -0.05756 0.02017 0.03358 0.08794 0.01248 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.21418 0.78357 0.94161 1.36513 1.35282 0.18439 0.53643 0.55419 0.00828 0.02792 0.02125 1.13276 0.85892 0.97924 0.96604 1.18785 1.08108 1.03168 0.39997 0.35948 0.30334 1.17439 0.81400 0.75854 0.59688 0.87328 0.81675 0.88671 0.03711 0.14067 0.10930 1.17442 0.81421 0.76565 0.60973 0.93843 0.84385 0.80809 0.16795 0.14352 0.08703 1.17438 0.81402 0.75995 0.38977 0.89770 0.91856 0.78193 -0.15516 -0.24507 0.19954 1.17438 0.81404 0.75299 0.56451 0.92331 0.93136 0.75783 0.08408 0.12475 0.23160 1.17439 0.81406 0.75267 0.55103 0.91146 0.92821 0.77182 0.07757 0.16378 0.24920 1.17439 0.81408 0.75596 0.52037 0.91141 0.93074 0.77171 -0.05244 0.13170 0.22362 1.17439 0.81410 0.75561 0.52085 0.92529 0.91555 0.77351 0.02667 0.06244 0.21333 1.17455 0.81402 0.75046 0.65721 0.75782 0.93978 0.82134 -0.01231 0.04651 0.26064 0.51585 0.24631 0.51355 0.25649 0.51300 0.25558 0.51013 0.21940 0.51436 0.24678 0.51208 0.23610 0.51231 0.23553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O C C C C C C C C H H H H H H H 0.010249 -0.300361 -0.207619 -0.352865 0.464389 -0.358841 -0.394189 -0.181543 -0.181734 -0.210018 0.237847 0.229957 0.231416 0.270469 0.238861 0.251821 0.252159 0.00000 5.36944510e-01 -7.49092800e-01 -4.94318962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3648 -1.9040 -1.2564 2.6583 -72.6088 -61.4306 -70.0882 -4.5750 -5.4084 -3.7960 -4.5662 6.6119 -2.0457 -4.5750 -5.4084 -3.7960 121.7850 -5.1234 0.2217 31.2602 -21.4569 -17.4117 42.2255 -0.8852 2.4102 -3.6680 -2716.7979 -333.1139 -144.7958 -20.5195 -98.2922 41.2401 12.8946 -43.7794 27.0252 -510.0696 -492.3432 -89.1502 -9.4999 -12.0851 11.7890 0 -397.0904458 7.823E-9 2.296E-5 -3.3948708,4.9158024,-1.5209316,-3.4013965,-4.0210116,-2.8222564 C01 [X(C8H7Br1O1)] 0.5369445 -0.7490928 -0.494319 @ -0.000001624 0.000001424 -0.000009356 0.000050172 0.000050611 0.000007943 -0.000083026 -0.000065034 -0.000041328 0.000000498 0.000029377 0.000070889 0.000012179 0.000004699 0.000009017 0.000010261 -0.000002703 -0.000008201 0.000004299 -0.000009376 0.000006529 -0.000007274 0.000000206 -0.000009781 -0.000011043 0.000008336 0.000000624 0.000011786 -0.000002457 -0.000006454 0.000014502 0.000010015 0.000007959 -0.000002331 -0.000015477 -0.000008733 0.000001974 -0.000021026 -0.000013706 0.000000434 -0.000000697 -0.000004831 -0.000000012 0.000008902 0.000010836 0.000001605 -0.000001420 -0.000015314 -0.000002401 0.000004621 0.000003907 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000119460 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H7BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.98899999999992 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3420.inp" -scrdir="/scratch/" chk=000119460-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 000119460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000094 0.000036 0.033320 0.010401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.029434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.0341611423 115 263 115 35 35 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.105591 0.000000 6.279667 1.513746 0.000000 7.184960 1.504767 1.506755 0.000000 4.785100 2.561922 1.494814 2.624292 0.000000 4.246459 2.940683 2.535964 3.207120 1.417677 0.000000 4.245626 3.846703 2.520486 3.755244 1.417154 2.443413 0.000000 2.926329 4.343638 3.832125 4.555383 2.458811 1.411164 2.827439 0.000000 2.925465 5.008695 3.824497 4.960692 2.461809 2.831702 1.412678 2.460888 0.000000 1.965280 5.187446 4.314424 5.264237 2.819821 2.431736 2.429401 1.411006 1.409754 0.000000 6.826930 2.193084 1.098508 2.231394 2.206136 3.457561 2.728625 4.643312 4.128474 4.890720 0.000000 8.181408 2.205404 2.259877 1.097103 3.565661 4.289546 4.527928 5.627454 5.813662 6.255250 2.547338 0.000000 6.895199 2.204099 2.247937 1.097456 2.837432 3.028985 3.998861 4.252737 4.995571 5.078294 3.158336 1.862856 0.000000 5.104672 2.551379 2.740638 3.011275 2.172092 1.095443 3.432262 2.178558 3.926628 3.428891 3.766498 4.094915 2.732279 0.000000 5.093932 4.192957 2.732896 3.988161 2.183401 3.440629 1.096683 3.924075 2.168637 3.420725 2.512225 4.535520 4.423788 4.341540 0.000000 3.026178 4.976205 4.714498 5.261564 3.451089 2.180567 3.921003 1.093645 3.449624 2.179955 5.596968 6.353325 4.824505 2.517532 5.017595 0.000000 3.028112 5.978550 4.701548 5.870868 3.453555 3.925261 2.182368 3.450880 1.093577 2.180463 4.829530 6.639624 5.948135 5.020103 2.501370 4.351385 0.000000 C8H7BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.98899999999992 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17BrOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 3.9307464 0.3474576 0.3270250 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= 2701 NPrTT= 13582 LenC2= 2628 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 115 RedAO= T EigKep= 9.07D-04 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -396.975871448874 -397.005647693634 -0.029776244760 -397.078790212767 -0.073142519133 -397.083386100670 -0.004595887903 -397.090267839016 -0.006881738346 -397.090400087214 -0.000132248198 -397.090406951820 -0.000006864605 -397.090411618247 -0.000004666427 -397.090411779477 -0.000000161229 -397.090411800268 -0.000000020792 -397.090411803100 -0.000000002832 -397.090411803542 -0.000000000441 -397.090411803556 -0.000000000014 -397.090411803560 -0.000000000004 -397.090411804 14 3.862886494659e+02 -1.811256818498e+03 5.818435960859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=23266425. IVT= 59827 IEndB= 59827 NGot= 939524096 MDV= 917216485 LenX= 917216485 LenY= 917202819 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523807 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23258594. 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 5.19D-15 1.85D-09 XBig12= 3.05D+02 1.11D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.19D-15 1.85D-09 XBig12= 6.07D+01 1.98D+00. 51 vectors produced by pass 2 Test12= 5.19D-15 1.85D-09 XBig12= 7.80D-01 2.21D-01. 51 vectors produced by pass 3 Test12= 5.19D-15 1.85D-09 XBig12= 1.10D-03 6.12D-03. 38 vectors produced by pass 4 Test12= 5.19D-15 1.85D-09 XBig12= 1.91D-07 6.88D-05. 4 vectors produced by pass 5 Test12= 5.19D-15 1.85D-09 XBig12= 1.87D-11 6.63D-07. 1 vectors produced by pass 6 Test12= 5.19D-15 1.85D-09 XBig12= 3.85D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 248 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.675 0.619 90.513 2.607 -1.172 49.409 281.060 -2.829 187.054 -1.457 1.920 79.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.100S 2017-08-25T16:24:06.000+02:00 -18.78529 -9.97225 -9.97009 -9.96105 -9.93510 -9.92966 -9.92839 -9.92833 -9.92340 -0.97418 -0.80823 -0.75770 -0.69817 -0.69518 -0.62268 -0.58862 -0.57135 -0.53433 -0.48295 -0.45477 -0.42640 -0.42025 -0.41275 -0.39508 -0.36463 -0.35849 -0.34817 -0.32616 -0.32221 -0.30806 -0.27132 -0.25824 -0.24680 -0.22977 -0.21755 -0.06223 -0.05775 -0.05038 0.02039 0.03394 0.04197 0.05361 0.05665 0.08771 0.08875 0.09465 0.10653 0.14137 0.14481 0.15935 0.17251 0.18107 0.19257 0.20936 0.21364 0.25866 0.26737 0.28238 0.28656 0.30622 0.31442 0.32368 0.32843 0.33362 0.34223 0.35984 0.36946 0.37613 0.38769 0.39528 0.40213 0.40906 0.41695 0.42154 0.42715 0.44335 0.46022 0.48212 0.49249 0.52857 0.54751 0.60137 0.62895 0.65135 0.66086 0.69490 0.73017 0.74451 0.80218 0.83139 0.89955 0.90506 0.93017 0.95461 0.97968 1.01270 1.03496 1.09587 1.13077 1.16187 1.19385 1.29732 1.31873 1.42836 1.60367 7.41642 22.26182 22.45993 22.51771 22.55043 22.58453 22.64134 22.68036 22.75839 41.47632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O C C C C C C C C H H H H H H H 0.010252 -0.300382 -0.207537 -0.352861 0.464552 -0.358979 -0.394192 -0.181500 -0.181787 -0.210041 0.237823 0.229946 0.231390 0.270482 0.238860 0.251801 0.252173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O C C C C C C C C 0.010252 -0.300382 0.030287 0.108475 0.464552 -0.088497 -0.155332 0.070300 0.070385 -0.210041 0.00000 5.50054506e-01 6.05845295e-01 6.51279359e-01 1.65675004e+02 6.19144124e-01 9.05130338e+01 2.60664852e+00 -1.17189368e+00 4.94092760e+01 -4.4604 -0.0007 -0.0006 -0.0005 6.7027 10.0671 51.6336 84.3458 134.2381 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 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 51.6122 84.3260 134.2362 204.4578 231.9224 277.9037 382.1317 406.8194 423.9846 527.6182 597.4993 622.8292 715.1794 735.0428 756.5720 817.3065 831.7302 843.0695 949.3236 967.9192 976.2309 995.9255 1018.9746 1058.7348 1093.5667 1104.1302 1113.0904 1182.3477 1187.2455 1241.3979 1292.1378 1345.4328 1383.0549 1401.8704 1471.4766 1476.7979 1580.4218 1601.6283 3060.4620 3092.5264 3128.5182 3147.1467 3170.4865 3171.4131 3173.5427 4.9228 4.0069 7.6200 4.5875 9.1703 5.7282 4.1399 2.9128 6.4715 2.8627 4.0223 6.9417 3.7495 5.4945 3.9439 2.5616 1.7434 1.4727 1.3432 1.5453 1.3575 4.4182 1.1759 2.5803 1.4150 1.3050 1.3225 1.2115 2.3332 1.4701 1.3067 3.3642 5.1123 2.1980 1.2196 2.3876 7.3219 6.1442 1.0521 1.0905 1.0900 1.0887 1.0956 1.1195 1.0961 0.0077 0.0168 0.0809 0.1130 0.2906 0.2607 0.3562 0.2840 0.6854 0.4695 0.8461 1.5865 1.1299 1.7491 1.3301 1.0081 0.7106 0.6167 0.7132 0.8530 0.7623 2.5820 0.7193 1.7041 0.9970 0.9373 0.9654 0.9978 1.9377 1.3348 1.2855 3.5880 5.7617 2.5450 1.5558 3.0679 10.7751 9.2862 5.8063 6.1448 6.2855 6.3531 6.4889 6.6343 6.5044 2.2558 3.9487 2.4644 2.8843 0.2908 6.1315 2.7094 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