Gaussian 09 GINC-KIMIK2071 CBGUSER 000281694 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.7862999999999 0 1 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31268.inp" -scrdir="/scratch/" chk=000281694.chk nprocshared=4 mem=3GB #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 000281694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 79 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 9 9 11 11 11 6 8 10 5 11 6 7 9 8 12 10 10 13 14 15 16 1.8947 1.9065 1.8963 1.3655 1.4522 1.4173 1.404 1.3911 1.3961 1.0892 1.3969 1.4044 1.0965 1.0936 1.0998 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 1 1 5 5 5 8 2 2 7 6 6 10 3 3 8 4 4 4 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 5 9 9 8 12 12 7 10 10 10 13 13 8 9 9 14 15 16 15 16 16 118.1212 114.3397 125.2768 120.3835 120.4643 119.7554 119.7803 118.9497 120.7983 120.252 118.2632 120.7625 120.9743 119.8812 120.1646 119.9542 121.3139 118.6551 120.031 110.3849 101.0884 110.4013 110.9884 112.4424 110.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 5 5 12 12 2 2 7 7 6 6 13 13 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 6 7 14 15 16 1 9 1 9 8 12 8 12 10 13 10 13 2 10 2 10 3 9 3 9 3 8 3 8 -179.9809 0.0165 -62.5273 179.9433 62.4127 0.0148 -179.9929 -179.9827 0.0096 179.9899 -0.0185 -0.0129 179.9787 179.9916 -0.0014 -0.0008 -179.9938 179.9962 0.0075 0.0045 -179.9841 0.0084 -179.9872 179.9968 0.0012 179.9997 -0.0046 -0.0073 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 12921 LenC2= 2660 LenP2D= 9587. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 4.86D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01001 0.01948 0.02008 0.02033 0.02077 0.02084 0.02108 0.02110 0.02135 0.02143 0.02147 0.09789 0.10641 0.14047 0.16000 0.16008 0.16024 0.16597 0.17052 0.18117 0.18910 0.20585 0.23529 0.24686 0.25000 0.25000 0.25000 0.26670 0.29788 0.33726 0.34032 0.34403 0.34428 0.34963 0.38651 0.40315 0.41943 0.44777 0.45563 0.46553 0.49859 0.53253 RFO step: Lambda=-1.27757138D-06. 1 2 3 0.00160167 0.00000140 0.00000000 0.00000086 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.67527 3.68705 3.68138 2.62420 2.77600 2.68962 2.67715 2.65328 2.66753 2.06364 2.66565 2.67609 2.06514 2.09137 2.07658 2.09137 2.05989 2.04549 2.16762 2.07008 2.09155 2.08660 2.10504 2.10591 2.10126 2.07601 2.04880 2.13358 2.10081 2.10281 2.09166 2.08871 2.14287 2.05859 2.08172 1.93860 1.82838 1.93861 1.91726 1.92175 1.91726 -3.14136 0.00028 -1.07284 3.14135 1.07236 0.00003 -3.14156 3.14158 0.00000 3.14156 -0.00002 0.00001 -3.14158 -3.14159 0.00001 -0.00001 -3.14159 3.14157 -0.00001 -0.00003 3.14157 0.00001 -3.14158 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14159 0.00028 0.00011 0.00014 -0.00004 -0.00010 -0.00004 -0.00007 0.00007 0.00012 0.00003 0.00031 0.00011 -0.00008 -0.00001 -0.00001 -0.00001 -0.00044 0.00019 -0.00026 0.00007 0.00003 -0.00014 0.00011 -0.00005 0.00003 0.00002 -0.00010 0.00010 -0.00001 -0.00011 0.00002 0.00010 0.00010 -0.00009 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00175 0.00039 0.00059 0.00023 -0.00030 -0.00039 -0.00009 0.00004 0.00017 0.00006 0.00056 0.00018 -0.00025 0.00000 -0.00005 0.00000 -0.00178 0.00084 -0.00081 -0.00003 -0.00016 -0.00074 0.00089 -0.00035 0.00042 -0.00007 -0.00045 0.00029 0.00016 -0.00087 0.00012 0.00075 0.00022 -0.00042 0.00020 0.00019 0.00012 0.00019 0.00007 -0.00059 0.00007 -0.00009 -0.00011 0.00033 0.00009 -0.00017 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00177 0.00038 0.00059 0.00025 -0.00030 -0.00041 -0.00008 0.00003 0.00017 0.00006 0.00055 0.00017 -0.00026 0.00000 -0.00005 0.00000 -0.00177 0.00084 -0.00079 -0.00005 -0.00017 -0.00075 0.00092 -0.00035 0.00044 -0.00008 -0.00046 0.00029 0.00017 -0.00089 0.00012 0.00077 0.00022 -0.00042 0.00020 0.00019 0.00013 0.00019 0.00007 -0.00061 0.00008 -0.00009 -0.00011 0.00034 0.00009 -0.00017 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 3.67704 3.68743 3.68196 2.62445 2.77570 2.68922 2.67707 2.65331 2.66769 2.06370 2.66621 2.67626 2.06488 2.09137 2.07653 2.09137 2.05811 2.04633 2.16682 2.07003 2.09137 2.08585 2.10596 2.10556 2.10170 2.07593 2.04834 2.13387 2.10097 2.10192 2.09178 2.08948 2.14309 2.05817 2.08193 1.93880 1.82851 1.93880 1.91733 1.92114 1.91733 -3.14145 0.00017 -1.07250 3.14144 1.07219 0.00001 -3.14158 3.14158 0.00000 3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00002 3.14158 0.00000 -3.14158 3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000097 0.005387 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310662e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 6 7 7 8 9 9 11 11 11 6 8 10 5 11 6 7 9 8 12 10 10 13 14 15 16 1.9449 1.9511 1.9481 1.3887 1.469 1.4233 1.4167 1.4041 1.4116 1.092 1.4106 1.4161 1.0928 1.1067 1.0989 1.1067 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 5 4 4 6 1 1 5 5 5 8 2 2 7 6 6 10 3 3 8 4 4 4 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 5 9 9 8 12 12 7 10 10 10 13 13 8 9 9 14 15 16 15 16 16 118.0229 117.1978 124.1953 118.6069 119.8368 119.5535 120.6097 120.6598 120.3935 118.9467 117.3875 122.2452 120.3674 120.4823 119.8431 119.6746 122.7775 117.9486 119.274 111.0738 104.7586 111.0741 109.8508 110.1081 109.8507 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 5 5 12 12 2 2 7 7 6 6 13 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 6 7 14 15 16 1 9 1 9 8 12 8 12 10 13 10 13 2 10 2 10 3 9 3 9 3 8 3 -179.9864 0.0158 -61.4692 179.9862 61.4417 0.0016 -179.9979 179.9996 0.0 179.9984 -0.0012 0.0006 -179.999 -179.9999 0.0006 -0.0004 -179.9999 179.9989 -0.0008 -0.0015 179.9988 0.0006 -179.9993 180.0003 0.0004 -179.9997 0.0002 -0.0002 -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 0 339.7862999999999 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.597675 0.000000 5.678018 3.357666 0.000000 2.966329 5.305711 6.050544 0.000000 2.884719 4.162433 4.690963 1.365549 0.000000 1.894715 4.702969 4.156880 2.338534 1.417286 0.000000 4.198322 2.846804 4.189558 2.459748 1.403981 2.448004 0.000000 4.691304 1.906457 2.881159 3.699541 2.412004 2.796589 1.396092 0.000000 2.853334 4.195322 2.850038 3.625572 2.429507 1.391140 2.818346 2.426398 0.000000 4.169225 2.882755 1.896347 4.155797 2.794778 2.419570 2.430606 1.396920 1.404403 0.000000 4.399533 5.482508 6.946017 1.452198 2.417225 3.681629 2.864026 4.258231 4.843976 5.076055 0.000000 5.058041 2.941734 5.041424 2.756137 2.173346 3.439810 1.089185 2.160455 3.907517 3.416007 2.567807 0.000000 2.965519 5.053540 2.949025 4.498994 3.427262 2.161185 3.914867 3.419247 1.096546 2.170856 5.808571 5.004023 0.000000 4.942378 5.223794 6.945514 2.100271 2.737974 4.046542 2.861694 4.199004 5.076765 5.138903 1.093579 2.382723 6.078248 0.000000 4.599336 6.580593 7.901433 1.983132 3.246360 4.318191 3.916928 5.300131 5.602151 6.011018 1.099814 3.666853 6.479375 1.807511 0.000000 4.942327 5.222371 6.944504 2.100457 2.737410 4.046107 2.860530 4.197857 5.076098 5.137963 1.093556 2.381124 6.077631 1.817925 1.807438 0.000000 0.6084969 0.2337054 0.1690418 -9.96703 -9.94031 -9.93852 -1.01046 -0.84202 -0.79698 -0.77423 -0.75244 -0.70576 -0.68932 -0.64696 -0.58327 -0.55150 -0.50280 -0.47869 -0.44597 -0.44394 -0.42807 -0.40087 -0.39732 -0.38759 -0.36216 -0.35431 -0.33715 -0.30945 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21309 0.79434 1.15021 1.15707 1.35704 0.32306 0.33478 0.53891 0.01581 0.02290 0.02013 1.21402 0.79401 1.14887 1.15804 1.35726 0.32716 0.34704 0.54274 0.01480 0.01000 0.01846 1.21363 0.79395 0.97258 1.33283 1.36044 0.18468 0.48052 0.54233 0.00904 0.01396 0.01808 1.13229 0.85936 0.94613 0.89152 1.06275 1.08168 1.30513 0.25034 0.24435 0.47040 1.17439 0.81397 0.77688 0.25219 0.79742 0.93639 0.82788 -0.01641 -0.25671 0.17842 1.17438 0.81398 0.73579 0.73049 0.87167 0.85825 0.85354 0.08403 0.02856 0.28727 1.17425 0.81407 0.74695 0.49965 0.89340 0.94392 0.82603 -0.07038 0.19698 0.25801 1.17442 0.81392 0.73810 0.70191 0.86652 0.86413 0.83944 -0.01063 -0.08621 0.25768 1.17436 0.81400 0.75547 0.49528 0.89691 0.95195 0.77951 -0.12034 0.17618 0.19457 1.17437 0.81400 0.73625 0.68979 0.80910 0.91406 0.86173 -0.01490 -0.02938 0.26692 1.17433 0.81427 0.75225 0.69137 0.95702 0.71614 0.97760 0.21702 0.06286 0.17744 0.51167 0.20997 0.50714 0.21843 0.51593 0.25228 0.51194 0.23395 0.51595 0.25232 -1.9639 2.3038 -0.0009 3.0273 -91.4208 -83.6171 -94.0446 -8.3621 0.0025 -0.0006 -1.7266 6.0771 -4.3505 -8.3621 0.0025 -0.0006 -118.6616 34.6196 0.0212 -48.2173 26.4061 -0.0053 -38.4801 11.8689 0.0037 -0.0030 -2784.6349 -1507.7553 -126.4780 -194.9713 0.3553 -154.3573 0.1684 0.3760 0.1999 -673.3018 -525.8098 -290.9032 0.0473 0.0980 -56.4799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7862999999999 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.712972 0.000000 5.767721 3.506280 0.000000 3.059201 5.360634 6.179542 0.000000 2.926213 4.230723 4.794190 1.388666 0.000000 1.944872 4.768160 4.223765 2.400186 1.423288 0.000000 4.243803 2.886739 4.273308 2.479257 1.416689 2.442050 0.000000 4.763029 1.951103 2.959781 3.753913 2.457468 2.818204 1.411594 0.000000 2.906487 4.267441 2.895935 3.695941 2.456057 1.404056 2.816743 2.439016 0.000000 4.240041 2.955245 1.948100 4.234061 2.847140 2.448269 2.448606 1.410603 1.416125 0.000000 4.515076 5.484950 7.059279 1.468997 2.450138 3.743909 2.877754 4.289190 4.905843 5.135758 0.000000 5.109021 2.942056 5.122478 2.757393 2.182882 3.439274 1.092030 2.162704 3.908637 3.429323 2.555958 0.000000 3.000830 5.130406 2.972037 4.565402 3.444433 2.166274 3.909567 3.429052 1.092825 2.175316 5.870237 5.001453 0.000000 5.066810 5.193911 7.042761 2.133517 2.776163 4.107818 2.867542 4.211872 5.130843 5.183687 1.106707 2.357220 6.133329 0.000000 4.801360 6.583159 8.054083 2.046445 3.317181 4.446413 3.946649 5.353658 5.725122 6.112920 1.098878 3.649998 6.611846 1.805067 0.000000 5.066594 5.193728 7.042450 2.133520 2.775975 4.107561 2.867372 4.211637 5.130545 5.183397 1.106707 2.357195 6.133014 1.814319 1.805066 0.000000 0.5698915 0.2279345 0.1629891 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= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 12921 LenC2= 2659 LenP2D= 9555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.28D-04 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= 16 MxSgA2= 16. 1 Closed 1 1 1 -384.475294722200 -384.505252472418 -0.029957750218 -384.600058525329 -0.094806052911 -384.601904079330 -0.001845554001 -384.610335193266 -0.008431113936 -384.610837936298 -0.000502743032 -384.610866639916 -0.000028703617 -384.610873340603 -0.000006700687 -384.610873828984 -0.000000488381 -384.610873932551 -0.000000103567 -384.610873934185 -0.000000001633 -384.610873934410 -0.000000000226 -384.610873934424 -0.000000000013 -384.610873934428 -0.000000000005 -384.610873934 14 3.567028076965e+02 -1.878316436863e+03 6.380424218744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30107509. IVT= 65445 IEndB= 65445 NGot= 402653184 MDV= 373505989 LenX= 373505989 LenY= 373490419 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. -7.72668188e-01 9.06388599e-01 -3.48256434e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 8 6 6 6 6 6 6 6 1 1 1 1 1 -0.013839403 -0.012593989 0.000007416 0.010487744 0.015545623 -0.000005531 0.019303548 -0.010629538 -0.000001515 -0.009076676 -0.000061758 -0.000017501 -0.001096237 -0.008889985 0.000005294 0.010019231 0.006465356 -0.000002248 -0.006508231 0.003130078 0.000001273 0.001374831 0.000726251 -0.000012022 0.003329569 -0.010208255 -0.000002864 -0.003581093 -0.001213234 0.000003567 -0.013303297 -0.008573990 0.000024320 0.000146491 0.001748111 0.000010949 -0.000268318 0.002528226 0.000004283 0.001844181 0.006730277 0.005025876 -0.000690265 0.008579241 0.000004511 0.001857924 0.006717584 -0.005045807 0.019303548 0.006705861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.617096701556 -384.617104764339 -0.000008062783 -384.617102158957 0.000002605382 -384.617105858554 -0.000003699597 -384.617105968537 -0.000000109983 -384.617105971849 -0.000000003312 -384.617105972642 -0.000000000793 -384.617105972691 -0.000000000049 -384.617105972709 -0.000000000018 -384.617105972698 0.000000000011 -384.617105973 10 3.562470478923e+02 -1.863967930497e+03 6.311338231625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30106881. IVT= 65445 IEndB= 65445 NGot= 402653184 MDV= 373505989 LenX= 373505989 LenY= 373490419 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 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 -18.821026 -10.002623 -9.988951 -9.983624 -9.980166 -9.971474 -9.946562 -9.944055 -1.000148 -0.835026 -0.787812 -0.768315 -0.747891 -0.704391 -0.688291 -0.650283 -0.583673 -0.552958 -0.501611 -0.474530 -0.444425 -0.436986 -0.428957 -0.401475 -0.394937 -0.383513 -0.361584 -0.353817 -0.332787 -0.309944 -0.303270 -0.281423 -0.279328 -0.260219 -0.259834 -0.254744 -0.235450 -0.211945 -0.083676 -0.072054 -0.058943 -0.056339 -0.031678 0.016412 0.021610 0.038962 0.040226 0.049238 0.049947 0.056275 0.062106 0.062607 0.077047 0.081292 0.095948 0.119594 0.151296 0.152517 0.163718 0.164495 0.195662 0.205786 0.220415 0.232100 0.249313 0.275291 0.284795 0.285837 0.332013 0.341187 0.342572 0.356740 0.359066 0.359328 0.365125 0.376798 0.377839 0.392734 0.399153 0.403067 0.420225 0.424373 0.435590 0.436116 0.448177 0.458158 0.472012 0.480693 0.497920 0.513782 0.557266 0.571154 0.603339 0.689142 0.699839 0.743081 0.749925 0.771308 0.818080 0.865418 0.915357 0.957954 0.977917 0.996463 1.030793 1.052354 1.068400 1.094217 1.152123 1.264124 1.351746 1.758629 6.717834 7.967029 8.732357 22.233528 22.477656 22.493328 22.554148 22.622285 22.655157 22.759462 41.532699 29.116104 15.956405 15.956872 15.956937 15.956371 15.958154 15.954220 15.953772 2.538355 1.344722 0.918602 0.789784 0.802000 1.523766 1.395703 1.591371 1.456202 1.604817 1.444846 1.324134 1.312351 1.181616 1.191595 1.338869 1.105227 0.949578 1.225643 1.294186 1.138777 2.001386 1.012884 0.941447 0.780334 0.951068 0.805176 0.785792 1.108747 1.455710 1.383514 1.438610 1.671255 1.453874 1.539901 0.450394 1.480854 0.217701 0.476193 0.570764 0.645345 0.336467 0.367809 0.452313 0.405288 1.241421 0.966848 1.446874 1.762551 1.201998 1.299545 1.291018 1.310914 1.504060 1.070149 1.373398 1.376941 1.372289 1.290105 1.776216 1.414948 1.544421 1.376978 1.175314 1.366194 1.641963 2.069806 1.484603 1.345221 2.122939 2.207780 2.122833 1.510788 1.600761 1.019985 1.390646 1.365822 1.069873 1.382724 1.076975 1.415791 2.344247 2.816968 2.891655 1.927161 2.167015 1.841012 2.320002 2.076526 2.761623 2.451890 2.644610 2.844736 2.939950 2.768086 2.954630 2.500788 2.686876 3.026733 2.878925 2.808679 2.708541 2.864822 5.412061 3.193540 3.505948 3.679637 57.393971 57.394495 57.391752 57.403146 57.383041 57.385937 57.375496 105.841569 3.562470478923D+02 PT358.200S 2018-04-25T15:38:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br O C C C C C C C H H H H H 0.072652 0.067603 0.077958 -0.243945 0.515576 -0.437961 -0.282885 -0.159270 -0.117911 -0.221947 -0.540288 0.278356 0.274429 0.231791 0.254103 0.231738 0.00000 -9.97147 -9.94656 -9.94406 -1.00015 -0.83503 -0.78781 -0.76831 -0.74789 -0.70439 -0.68829 -0.65028 -0.58367 -0.55296 -0.50161 -0.47453 -0.44443 -0.43699 -0.42896 -0.40147 -0.39494 -0.38351 -0.36158 -0.35382 -0.33279 -0.30994 -0.30327 -0.28142 -0.27933 -0.26022 -0.25983 -0.25474 -0.23545 -0.21194 -0.08368 -0.07205 -0.05894 -0.05634 -0.03168 0.01641 0.02161 0.03896 0.04023 0.04924 0.04995 0.05627 0.06211 0.06261 0.07705 0.08129 0.09595 0.11959 0.15130 0.15252 0.16372 0.16450 0.19566 0.20579 0.22041 0.23210 0.24931 0.27529 0.28480 0.28584 0.33201 0.34119 0.34257 0.35674 0.35907 0.35933 0.36512 0.37680 0.37784 0.39273 0.39915 0.40307 0.42023 0.42437 0.43559 0.43612 0.44818 0.45816 0.47201 0.48069 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-0.05655 0.03976 -0.36054 -0.00975 0.04579 0.09854 0.01057 0.00543 -0.07962 -0.12875 -0.21749 0.02606 0.10890 -0.32856 0.13524 0.04833 0.44951 -0.03564 -0.51206 1.20900 -1.09838 -0.08968 -0.31135 -0.23016 0.09124 1.87323 -0.99398 0.54256 0.41987 -0.14810 0.10541 -0.18622 0.38278 -0.07316 -0.04700 -0.05312 -0.00016 0.03122 -0.18032 -0.01311 -0.00348 0.02444 -0.00864 0.04527 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21464 0.78842 1.14909 1.14519 1.35814 0.33714 0.34084 0.54642 0.01581 0.02189 0.02054 1.21533 0.79031 1.16400 1.12986 1.35933 0.35106 0.33820 0.54798 0.01558 0.01029 0.01890 1.21522 0.78981 0.96519 1.32569 1.36213 0.19778 0.48554 0.54814 0.00891 0.01507 0.01856 1.13233 0.85934 0.94759 0.90101 1.05472 1.06813 1.30637 0.26099 0.24304 0.47232 1.17442 0.81400 0.77489 0.28002 0.78905 0.92872 0.82425 -0.00780 -0.25240 0.18254 1.17445 0.81400 0.73656 0.73475 0.85952 0.84076 0.84811 0.09241 0.01913 0.28221 1.17429 0.81409 0.74800 0.51037 0.88534 0.94128 0.81893 -0.08302 0.19230 0.26250 1.17449 0.81395 0.73832 0.71796 0.85585 0.84645 0.83218 -0.00009 -0.06805 0.25541 1.17438 0.81403 0.75660 0.50561 0.88801 0.95201 0.77820 -0.12369 0.17591 0.20189 1.17445 0.81402 0.73691 0.70305 0.78980 0.90358 0.85255 0.00264 -0.02834 0.26332 1.17435 0.81430 0.74936 0.69711 0.96186 0.70319 0.96987 0.22436 0.06255 0.18120 0.51066 0.21354 0.50777 0.21481 0.51088 0.25880 0.51166 0.23215 0.51088 0.25880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br O C C C C C C C H H H H H 0.061879 0.059160 0.067953 -0.245844 0.492312 -0.401881 -0.264076 -0.166463 -0.122949 -0.211977 -0.538162 0.275806 0.277422 0.230315 0.256190 0.230315 0.00000 -7.55196984e-01 9.43672465e-01 -1.46128212e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9195 2.3986 -0.0004 3.0721 -91.9054 -83.2435 -94.5573 -9.0492 0.0021 -0.0002 -2.0034 6.6586 -4.6552 -9.0492 0.0021 -0.0002 -120.5743 39.9951 0.0087 -49.3408 28.8072 -0.0032 -38.8946 13.0645 0.0054 -0.0006 -2846.3167 -1589.9404 -127.7007 -212.0982 0.3250 -158.7211 0.1591 0.3647 0.1821 -685.9758 -538.1753 -307.6011 0.0452 0.0925 -57.4996 0 -384.617106 3.545E-9 1.2E-4 -1.4894449,4.9504909,-3.4610459,-6.7278512,0.0015766,-0.0001278 C01 [X(C7H5Br3O1)] -0.755197 0.9436725 -0.0001461 @ -0.000155446 -0.000239127 0.000000235 0.000025076 0.000133833 -0.000000015 0.000123572 -0.000068618 -0.000000207 -0.000147356 0.000043128 -0.000004257 0.000050893 -0.000118010 0.000002977 0.000224747 0.000440638 0.000000616 -0.000258139 0.000131672 -0.000001183 -0.000012812 0.000101274 -0.000000026 0.000082717 -0.000371494 -0.000000260 -0.000023415 -0.000037863 0.000000002 0.000149952 -0.000112011 0.000001189 -0.000014079 0.000028349 -0.000000066 -0.000035012 0.000073275 0.000000193 -0.000006526 0.000008528 -0.000030073 0.000002674 -0.000021618 0.000000774 -0.000006846 0.000008043 0.000030101 339.7862999999999 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000281694 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7862999999999 0 1 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31603.inp" -scrdir="/scratch/" chk=000281694-Freq.chk nprocshared=4 mem=3GB #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 000281694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 79 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000490 0.000127 0.002807 0.000849 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.228498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.9699679830 123 269 123 38 38 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7862999999999 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.712972 0.000000 5.767721 3.506280 0.000000 3.059200 5.360634 6.179542 0.000000 2.926213 4.230722 4.794189 1.388666 0.000000 1.944871 4.768160 4.223765 2.400185 1.423287 0.000000 4.243803 2.886739 4.273308 2.479257 1.416689 2.442050 0.000000 4.763029 1.951102 2.959781 3.753913 2.457468 2.818204 1.411594 0.000000 2.906487 4.267441 2.895935 3.695940 2.456057 1.404057 2.816743 2.439017 0.000000 4.240041 2.955245 1.948100 4.234061 2.847140 2.448269 2.448606 1.410604 1.416125 0.000000 4.515075 5.484950 7.059278 1.468997 2.450139 3.743908 2.877753 4.289190 4.905843 5.135758 0.000000 5.109021 2.942056 5.122478 2.757393 2.182882 3.439274 1.092030 2.162703 3.908636 3.429323 2.555958 0.000000 3.000831 5.130406 2.972037 4.565401 3.444432 2.166275 3.909568 3.429053 1.092825 2.175316 5.870237 5.001453 0.000000 5.066809 5.193911 7.042761 2.133517 2.776163 4.107817 2.867541 4.211872 5.130843 5.183687 1.106706 2.357220 6.133329 0.000000 4.801360 6.583158 8.054082 2.046445 3.317182 4.446412 3.946649 5.353658 5.725122 6.112920 1.098878 3.649998 6.611846 1.805066 0.000000 5.066593 5.193728 7.042449 2.133520 2.775975 4.107561 2.867372 4.211637 5.130545 5.183397 1.106706 2.357196 6.133014 1.814318 1.805065 0.000000 C7H5Br3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7862999999999 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16BrBrBrOC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.5698916 0.2279345 0.1629891 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= 12921 LenC2= 2659 LenP2D= 9555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.28D-04 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= 16 MxSgA2= 16. 1 Closed 1 1 1 -384.492683370254 -384.517955492610 -0.025272122356 -384.606254027228 -0.088298534618 -384.607575939617 -0.001321912389 -384.616478060511 -0.008902120894 -384.616988448081 -0.000510387570 -384.617022203320 -0.000033755239 -384.617029263883 -0.000007060563 -384.617029781332 -0.000000517449 -384.617029912405 -0.000000131073 -384.617029914299 -0.000000001894 -384.617029914595 -0.000000000297 -384.617029914625 -0.000000000029 -384.617029914625 0.000000000000 -384.617029915 14 3.562471870203e+02 -1.863968015537e+03 6.311338306189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30107077. IVT= 65641 IEndB= 65641 NGot= 402653184 MDV= 373505793 LenX= 373505793 LenY= 373490223 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652897 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30093270. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.33D-15 1.96D-09 XBig12= 3.95D+02 9.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.33D-15 1.96D-09 XBig12= 1.04D+02 2.11D+00. 48 vectors produced by pass 2 Test12= 6.33D-15 1.96D-09 XBig12= 1.55D+00 3.08D-01. 48 vectors produced by pass 3 Test12= 6.33D-15 1.96D-09 XBig12= 3.64D-03 1.07D-02. 42 vectors produced by pass 4 Test12= 6.33D-15 1.96D-09 XBig12= 6.00D-07 9.50D-05. 11 vectors produced by pass 5 Test12= 6.33D-15 1.96D-09 XBig12= 1.06D-10 1.36D-06. 2 vectors produced by pass 6 Test12= 6.33D-15 1.96D-09 XBig12= 1.61D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 247 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.058 2.957 141.777 0.000 -0.001 48.982 356.380 2.754 249.216 -0.002 -0.003 68.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479.900S 2018-04-25T15:40:14.000+02:00 -18.82103 -10.00262 -9.98895 -9.98362 -9.98016 -9.97148 -9.94656 -9.94405 -1.00015 -0.83502 -0.78781 -0.76832 -0.74789 -0.70439 -0.68829 -0.65028 -0.58367 -0.55296 -0.50161 -0.47453 -0.44442 -0.43699 -0.42896 -0.40148 -0.39494 -0.38351 -0.36158 -0.35382 -0.33279 -0.30994 -0.30328 -0.28142 -0.27933 -0.26022 -0.25982 -0.25474 -0.23546 -0.21195 -0.08367 -0.07206 -0.05894 -0.05635 -0.03168 0.01640 0.02160 0.03892 0.04024 0.04918 0.04993 0.05627 0.06209 0.06256 0.07704 0.08128 0.09594 0.11960 0.15130 0.15252 0.16373 0.16449 0.19566 0.20578 0.22043 0.23210 0.24930 0.27530 0.28491 0.28583 0.33208 0.34119 0.34255 0.35674 0.35907 0.35930 0.36511 0.37679 0.37782 0.39274 0.39921 0.40319 0.42022 0.42441 0.43559 0.43612 0.44817 0.45813 0.47194 0.48069 0.49792 0.51378 0.55729 0.57116 0.60334 0.68912 0.69979 0.74311 0.74993 0.77132 0.81807 0.86543 0.91535 0.95794 0.97790 0.99647 1.03080 1.05235 1.06838 1.09423 1.15214 1.26414 1.35174 1.75863 6.71782 7.96701 8.73233 22.23354 22.47766 22.49333 22.55415 22.62229 22.65516 22.75947 41.53270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br O C C C C C C C H H H H H 0.061844 0.059133 0.067923 -0.245851 0.492205 -0.401785 -0.264012 -0.166524 -0.122933 -0.211887 -0.538160 0.275801 0.277415 0.230313 0.256204 0.230313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br O C C C C C C C 0.061844 0.059133 0.067923 -0.245851 0.492205 -0.401785 0.011789 -0.166524 0.154482 -0.211887 0.178670 0.00000 3.45668974e-01 1.15825797e+00 1.53809354e-04 1.98058150e+02 2.95701078e+00 1.41776919e+02 -1.29947546e-04 -7.44724801e-04 4.89816400e+01 -8.4944 -7.0219 -3.8133 -0.0002 0.0003 0.0004 43.1968 88.8652 115.9714 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 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 43.1967 88.8648 115.9713 129.5732 137.1603 152.1858 189.1233 204.3001 249.4098 250.7943 344.3465 369.6278 411.1044 442.2486 530.5005 603.8914 610.3299 671.0464 694.0445 821.7132 840.1184 878.0361 976.4822 1020.8488 1107.9116 1111.8855 1157.3775 1226.5357 1251.1336 1311.7858 1363.5037 1427.9522 1452.4127 1471.0481 1471.1457 1538.3859 1575.8584 2968.4608 3061.4464 3138.3317 3175.2518 3181.4983 8.2823 5.1424 39.9750 25.8198 5.0331 4.5219 2.3408 57.2233 8.8842 1.4971 8.4111 5.1906 10.1459 3.0474 5.4418 10.0822 6.8680 7.2544 3.1130 8.7426 1.6394 1.3852 9.3571 5.8777 2.1560 1.2578 1.3538 3.2400 1.3339 7.4659 9.2815 1.5156 1.7897 1.0492 1.0883 8.7947 7.7448 1.0328 1.1047 1.0999 1.0926 1.0914 0.0091 0.0239 0.3168 0.2554 0.0558 0.0617 0.0493 1.4072 0.3256 0.0555 0.5876 0.4178 1.0103 0.3512 0.9023 2.1663 1.5073 1.9247 0.8835 3.4780 0.6817 0.6292 5.2568 3.6090 1.5592 0.9162 1.0684 2.8718 1.2302 7.5694 10.1667 1.8208 2.2244 1.3377 1.3878 12.2631 11.3316 5.3618 6.1004 6.3824 6.4906 6.5089 0.8645 3.8441 0.0015 0.0879 3.0114 3.3144 0.3012 0.0537 2.3917 0.0040 1.7107 1.2633 5.7506 14.0435 1.3615 0.3200 55.8624 7.4447 1.0017 22.2854 20.2673 25.3809 31.9033 132.2651 38.9560 0.0710 1.7508 97.3407 3.5806 121.1295 10.1392 143.3050 153.5563 15.9927 8.3695 2.7257 29.0486 50.9536 39.2217 15.1570 0.0531 1.0636 35 35 35 8 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.41 0.00 0.00 -0.06 0.00 0.00 0.02 -0.05 -0.15 -0.44 0.00 0.00 -0.54 0.05 0.15 -0.43 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 0.27 0.00 0.00 -0.24 0.00 0.00 -0.14 0.02 0.29 0.36 0.00 0.00 0.42 -0.02 -0.29 0.36 -0.21 -0.19 0.00 -0.01 0.37 0.00 0.34 -0.36 0.00 -0.10 0.19 0.00 -0.06 0.13 0.00 -0.05 0.13 0.00 -0.07 0.08 0.00 -0.10 0.10 0.00 -0.05 0.16 0.00 -0.06 0.09 0.00 -0.21 0.18 0.00 -0.09 0.08 0.00 -0.04 0.16 0.00 -0.23 0.14 0.00 -0.24 0.25 0.00 -0.23 0.14 0.00 0.13 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