Gaussian 09 GINC-KIMIK2065 CBGUSER 000229908 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.40869999999995 0 1 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21668.inp" -scrdir="/scratch/" chk=000229908.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 000229908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 10 8 7 9 6 16 9 7 8 11 12 13 14 15 10 17 18 1.9447 1.7873 1.4539 1.3772 1.421 0.9841 1.2039 1.542 1.5283 1.1227 1.105 1.1058 1.107 1.1104 1.5015 1.1102 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 6 4 4 4 7 7 8 3 3 3 6 6 12 2 2 2 6 6 14 3 3 5 1 1 1 9 9 17 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 16 7 8 11 8 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 10 10 9 17 18 17 18 18 118.0265 112.179 108.7944 111.9209 102.4363 112.3854 110.3377 110.5179 109.1307 110.1044 101.7374 111.2865 113.5187 110.6378 109.4691 107.6478 108.0321 111.3961 111.2375 108.9335 123.0643 107.8977 129.0379 108.7662 108.1244 108.5985 111.9972 110.8562 108.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 16 16 16 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 3 3 3 5 5 5 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 12 13 5 10 7 8 11 3 12 13 3 12 13 3 12 13 2 14 15 2 14 15 2 14 15 1 17 18 1 17 18 76.3659 -46.0564 -163.4046 3.8322 -176.0788 -70.5387 54.2524 172.6534 -179.3157 -57.6062 67.9917 56.1667 177.8762 -56.5259 -67.6772 54.0323 179.6302 -57.3229 61.6152 -176.6391 65.4513 -175.6106 -53.8649 -170.8051 -51.867 69.8787 80.8685 -38.5772 -159.7971 -99.0355 141.5188 20.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3160 NPrTT= 15269 LenC2= 3006 LenP2D= 10356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 3.72D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00424 0.00744 0.00856 0.01111 0.01993 0.03974 0.04423 0.04651 0.04850 0.05086 0.05637 0.05878 0.06545 0.07607 0.07776 0.11487 0.13724 0.14904 0.15385 0.16007 0.16036 0.16157 0.16819 0.17553 0.19258 0.20859 0.22379 0.22947 0.23199 0.25036 0.25110 0.27238 0.28525 0.30611 0.31291 0.32413 0.32562 0.32626 0.32816 0.32953 0.33111 0.33173 0.38737 0.41493 0.49928 0.50587 0.92184 RFO step: Lambda=-3.32580113D-07. 1 2 3 0.00271679 0.00000292 0.00000000 0.00001146 0.00001117 0.00001117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 3.83356 3.60022 2.82090 2.63658 2.76626 1.88110 2.36232 2.91861 2.89130 2.09012 2.08302 2.08091 2.07686 2.07776 2.86267 2.07473 2.07300 2.03442 1.88183 1.89809 1.95974 1.82885 1.99116 1.89917 1.87886 1.92917 1.91884 1.81920 1.90694 1.94514 1.94338 1.91299 1.82826 1.84555 1.94730 1.96590 1.95537 2.17072 1.92215 2.19031 1.90793 1.84148 1.84453 1.96034 1.93151 1.97122 1.45471 -0.65195 -2.73658 0.06399 -3.08333 -1.40344 0.81699 2.85128 -3.10926 -0.99552 1.15951 0.97155 3.08529 -1.04287 -1.12652 0.98722 -3.14094 -1.01530 1.00164 -3.06477 1.15442 -3.11182 -0.89504 -3.01935 -1.00240 1.21437 1.43663 -0.60114 -2.82197 -1.71077 2.53465 0.31382 -0.00001 0.00012 0.00009 0.00010 -0.00006 0.00005 -0.00005 0.00010 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00018 0.00001 0.00001 0.00008 0.00004 -0.00003 0.00005 0.00001 -0.00005 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00005 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00010 0.00029 0.00003 -0.00020 -0.00005 -0.00001 -0.00022 -0.00016 -0.00018 0.00026 -0.00005 0.00002 0.00003 0.00003 -0.00026 0.00006 0.00008 0.00045 0.00049 -0.00015 -0.00004 -0.00021 0.00005 0.00007 0.00026 -0.00019 -0.00013 -0.00013 0.00018 0.00019 0.00008 -0.00006 -0.00014 -0.00024 0.00016 0.00016 0.00010 -0.00008 0.00011 0.00013 -0.00020 0.00003 0.00009 0.00016 0.00004 -0.00011 0.00064 0.00064 0.00069 -0.00024 -0.00016 -0.00084 -0.00091 -0.00075 0.00043 0.00025 0.00060 0.00056 0.00038 0.00073 0.00014 -0.00004 0.00031 -0.00017 -0.00028 0.00006 -0.00036 -0.00047 -0.00013 -0.00004 -0.00015 0.00019 0.00015 0.00014 0.00016 0.00023 0.00023 0.00024 -0.00030 0.00044 0.00023 0.00010 -0.00020 0.00003 -0.00009 0.00036 0.00015 -0.00010 0.00002 -0.00006 -0.00002 -0.00005 0.00068 -0.00003 -0.00003 0.00000 -0.00021 -0.00007 0.00030 0.00041 -0.00035 0.00005 -0.00029 0.00002 -0.00005 0.00036 0.00002 -0.00017 -0.00017 -0.00014 0.00006 -0.00018 0.00050 -0.00013 -0.00014 0.00029 -0.00012 -0.00017 0.00028 0.00030 0.00009 -0.00022 0.00009 -0.00048 0.00106 0.00105 0.00108 0.00030 0.00020 -0.00321 -0.00349 -0.00344 0.00247 0.00243 0.00212 0.00238 0.00235 0.00203 0.00294 0.00290 0.00259 -0.00104 -0.00076 -0.00065 -0.00116 -0.00088 -0.00077 -0.00152 -0.00124 -0.00113 -0.00072 -0.00113 -0.00039 -0.00082 -0.00123 -0.00049 -0.00020 0.00073 0.00026 -0.00010 -0.00025 0.00002 -0.00031 0.00020 -0.00004 0.00016 -0.00003 -0.00003 0.00000 -0.00003 0.00043 0.00004 0.00005 0.00045 0.00028 -0.00022 0.00026 0.00019 -0.00029 0.00013 -0.00003 -0.00017 -0.00019 0.00022 0.00020 0.00002 -0.00009 -0.00020 -0.00007 -0.00041 0.00064 0.00002 -0.00006 0.00016 -0.00006 -0.00010 0.00008 0.00032 0.00018 -0.00006 0.00012 -0.00060 0.00170 0.00169 0.00176 0.00006 0.00004 -0.00405 -0.00441 -0.00419 0.00290 0.00268 0.00272 0.00294 0.00273 0.00276 0.00308 0.00286 0.00290 -0.00121 -0.00104 -0.00058 -0.00152 -0.00136 -0.00089 -0.00157 -0.00140 -0.00094 -0.00057 -0.00099 -0.00023 -0.00059 -0.00101 -0.00025 3.83337 3.60096 2.82116 2.63648 2.76601 1.88112 2.36201 2.91882 2.89127 2.09027 2.08299 2.08087 2.07687 2.07773 2.86310 2.07477 2.07305 2.03487 1.88210 1.89787 1.96000 1.82904 1.99087 1.89930 1.87883 1.92900 1.91865 1.81942 1.90713 1.94516 1.94329 1.91280 1.82819 1.84513 1.94795 1.96592 1.95531 2.17088 1.92209 2.19021 1.90801 1.84181 1.84471 1.96028 1.93163 1.97061 1.45641 -0.65026 -2.73482 0.06405 -3.08329 -1.40749 0.81259 2.84709 -3.10636 -0.99284 1.16223 0.97449 3.08801 -1.04011 -1.12344 0.99008 -3.13804 -1.01651 1.00060 -3.06535 1.15290 -3.11317 -0.89593 -3.02092 -1.00380 1.21343 1.43606 -0.60212 -2.82220 -1.71136 2.53364 0.31357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000041 0.007641 0.002717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.981392e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 10 8 7 9 6 16 9 7 8 11 12 13 14 15 10 17 18 2.0286 1.9052 1.4928 1.3952 1.4638 0.9954 1.2501 1.5445 1.53 1.106 1.1023 1.1012 1.099 1.0995 1.5149 1.0979 1.097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 6 4 4 4 7 7 8 3 3 3 6 6 12 2 2 2 6 6 14 3 3 5 1 1 1 9 9 17 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 16 7 8 11 8 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 10 10 9 17 18 17 18 18 116.5637 107.8207 108.7526 112.2847 104.7854 114.0853 108.8145 107.6506 110.5336 109.9412 104.2323 109.2595 111.4482 111.3473 109.6063 104.7518 105.742 111.5723 112.6378 112.0343 124.373 110.1309 125.4952 109.3165 105.5092 105.6837 112.3192 110.6673 112.9424 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 9 7 7 16 16 16 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 3 3 3 5 5 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 7 7 7 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 6 12 13 5 10 7 8 11 3 12 13 3 12 13 3 12 13 2 14 15 2 14 15 2 14 15 1 17 18 1 17 83.3486 -37.354 -156.7947 3.6663 -176.662 -80.4112 46.8102 163.3664 -178.1472 -57.0392 66.4349 55.6659 176.7739 -59.752 -64.5446 56.5635 -179.9624 -58.1727 57.39 -175.5983 66.1435 -178.2939 -51.2822 -172.9962 -57.4335 69.5782 82.313 -34.4426 -161.6867 -98.0198 145.2246 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.40869999999995 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.440397 0.000000 3.293365 3.748311 0.000000 5.987001 3.037287 3.677471 0.000000 3.623625 5.476957 2.270530 4.207418 0.000000 4.575177 2.711247 2.441489 1.421034 3.164202 0.000000 4.522076 3.197936 1.453885 2.410164 2.732092 1.541970 0.000000 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-0.12639 -0.01944 0.00124 0.02084 -0.03085 -0.00065 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21390 0.77194 1.33838 1.32706 0.99308 0.52284 0.50248 0.21158 0.01966 0.02220 0.02317 0.74381 1.22407 0.97364 1.01218 1.08047 0.92345 1.79586 1.79513 1.79773 0.22784 0.22797 0.22771 0.83624 0.82597 0.85961 0.80809 0.81070 0.84820 1.13234 0.85934 0.94886 0.87578 1.03045 1.20900 1.20574 0.18736 0.37342 0.40626 1.13228 0.85953 0.94250 0.89642 1.04333 1.15988 1.26334 0.26152 0.39787 0.45934 1.13246 0.85920 0.97636 0.83531 1.25906 1.08347 1.06577 0.40887 0.18732 0.36886 1.17443 0.81415 0.74731 0.49799 0.78886 0.88589 0.88347 0.05500 0.16190 0.09958 1.17443 0.81409 0.75276 0.61618 0.74708 0.93550 0.90888 0.07350 0.18468 0.12551 1.17435 0.81412 0.73110 0.77297 0.89256 0.85246 0.89613 0.21035 0.13319 0.14164 1.17454 0.81405 0.80929 0.17696 0.84018 0.88155 0.76445 0.04912 0.03629 0.12165 1.17431 0.81413 0.71819 0.89032 0.92774 0.93276 0.78968 0.20020 0.23052 0.12159 0.50545 0.21738 0.50806 0.22844 0.51045 0.25086 0.50655 0.20116 0.50231 0.20794 0.48386 0.17542 0.50013 0.19035 0.50065 0.19721 -0.9854 -1.4959 -0.9214 2.0144 -73.1352 -86.3100 -72.1022 1.7412 1.4506 0.9914 4.0472 -9.1276 5.0803 1.7412 1.4506 0.9914 -81.8002 72.2623 -119.4215 -29.6208 18.8336 -55.1340 -3.8050 27.9559 -43.0742 -1.5603 -2026.2952 -681.5274 -665.3768 10.4667 141.3978 -5.4124 182.1321 186.0415 158.7377 -523.2142 -466.8579 -219.4556 73.4762 60.1974 -4.6194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.40869999999995 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.917811 0.000000 3.437768 3.908697 0.000000 6.222914 3.148655 3.767455 0.000000 3.704442 5.766393 2.340672 4.360907 0.000000 4.777713 2.815454 2.496205 1.463844 3.345286 0.000000 4.690837 3.316594 1.492757 2.445784 2.786121 1.544464 0.000000 4.523536 1.905155 2.991973 2.486444 4.349403 1.530012 2.579730 0.000000 2.905726 5.140865 1.395217 4.470783 1.250085 3.209096 2.457174 3.870701 0.000000 2.028635 5.960847 2.386686 5.838717 2.461021 4.470216 3.778236 4.752970 1.514862 0.000000 4.423200 3.789461 2.769774 2.047569 2.830256 1.106041 2.170376 2.142542 2.980522 4.236797 0.000000 5.250372 4.292168 2.136759 2.663207 2.485280 2.173362 1.102288 3.514200 2.605466 4.066689 2.471326 0.000000 5.360479 2.894501 2.061347 2.771505 3.785283 2.200389 1.101169 2.858645 3.293153 4.431128 3.098414 1.819701 0.000000 5.014063 2.429772 3.992662 2.753774 5.023361 2.187536 3.534072 1.099029 4.692195 5.538881 2.479157 4.345005 3.872187 0.000000 3.576832 2.444410 2.632049 3.449224 4.155114 2.201102 2.811128 1.099501 3.436810 4.012233 2.575239 3.814390 3.134856 1.823032 0.000000 6.704765 2.566683 4.110436 0.995433 5.109661 2.006395 2.775865 2.565578 5.043641 6.342053 2.861712 3.166445 2.707329 2.863497 3.584306 0.000000 2.551830 5.929747 2.524050 6.249683 3.290692 4.890015 3.999082 5.034331 2.182525 1.097899 4.884389 4.395316 4.397674 5.924439 4.232394 6.608262 0.000000 2.553801 7.004731 3.316234 6.593359 2.647233 5.289147 4.593558 5.709981 2.161298 1.096987 4.904834 4.672797 5.316570 6.435470 5.014527 7.184127 1.829675 0.000000 1.1517695 0.3616408 0.3061054 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= 123 123 123 124 124 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15269 LenC2= 2992 LenP2D= 10227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -893.630959807882 -893.570515598607 0.060444209275 -893.740574100449 -0.170058501842 -893.733588384879 0.006985715570 -893.816734590695 -0.083146205817 -893.827118309825 -0.010383719130 -893.827587467740 -0.000469157914 -893.827635713831 -0.000048246091 -893.827640745364 -0.000005031533 -893.827641082255 -0.000000336891 -893.827641100347 -0.000000018093 -893.827641101585 -0.000000001238 -893.827641101765 -0.000000000180 -893.827641101779 -0.000000000014 -893.827641102 14 8.823430896460e+02 -3.335454055978e+03 9.438756091728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.87686508e-01 -5.88551963e-01 -3.62505578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 17 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003583533 -0.009132839 0.022314063 0.025024710 -0.027261604 -0.017259724 -0.005121448 -0.021264286 -0.002884486 0.018999211 0.023663654 -0.006419339 -0.007590458 0.071013767 0.004441080 -0.010511308 0.005769370 0.003824103 0.001504385 0.000768028 -0.005381740 -0.027015871 0.015512627 0.028555803 0.001389538 -0.055265267 -0.005847014 -0.026940812 0.001859430 -0.020051389 0.000497843 -0.012807063 -0.004218876 0.002779070 0.001377314 0.002292097 0.005569303 0.005616597 0.001595969 -0.001297771 0.000639379 -0.004718212 0.004684219 0.003097657 -0.001993856 0.002830932 -0.007314012 -0.001316523 0.004580040 0.004774833 0.004512788 0.007034884 -0.001047583 0.002555257 0.071013767 0.016961237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.842544733686 -893.842583939495 -0.000039205810 -893.842580995817 0.000002943678 -893.842584647251 -0.000003651434 -893.842584859128 -0.000000211877 -893.842584873146 -0.000000014018 -893.842584875272 -0.000000002126 -893.842584875365 -0.000000000094 -893.842584875371 -0.000000000006 -893.842584875 9 8.817766520764e+02 -3.299613705244e+03 9.262974573002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 402653184 MDV= 371574474 LenX= 371574474 LenY= 371558408 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= 7875 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 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 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 -100.708385 -18.834191 -18.790782 -18.780909 -10.060954 -9.985992 -9.984012 -9.974158 -9.973300 -9.186971 -7.012331 -6.999671 -6.998795 -1.036397 -0.961694 -0.952305 -0.788167 -0.780831 -0.723553 -0.682264 -0.644641 -0.579538 -0.522480 -0.485528 -0.471126 -0.461044 -0.442106 -0.428629 -0.423827 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20.480440 20.496719 20.498000 2.485866 2.742564 2.569724 2.304806 1.041908 1.817481 1.610628 1.672974 1.788844 1.748029 1.282885 1.529292 1.443598 1.541380 1.462216 1.264718 1.829323 1.449815 1.455165 1.451314 1.874324 2.098842 2.139854 2.259884 2.268664 1.390270 2.165942 0.812537 2.036683 2.317669 1.739559 2.427942 1.814969 2.107317 0.596393 0.352808 0.696707 1.617493 1.314647 1.677185 1.536618 1.405707 1.186325 1.624014 1.391059 1.627672 1.351771 1.526974 1.622283 1.998427 1.502553 1.367487 1.691400 1.433341 1.287090 1.501768 1.827473 1.648321 1.586025 1.985557 2.400529 1.907711 1.385416 1.804375 1.142795 2.846852 1.375125 1.755967 2.028208 2.691671 3.180261 2.489610 2.425818 2.992176 3.139385 2.981070 2.698169 2.918063 2.619644 2.828414 2.837034 2.906098 2.972772 3.034269 3.006833 2.859438 3.096727 2.693201 2.662733 2.798679 2.735215 2.770762 2.990665 2.843516 2.957034 5.173648 5.002412 4.975862 16.535311 16.529362 16.534451 3.059972 34.759147 57.395239 57.413683 57.396838 57.383018 57.374588 105.848322 105.849743 105.845437 561.722435 8.817766520764D+02 PT572.100S Fri Jan 5 01:17:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl O O O C C C C C H H H H H H H H 0.053716 -0.018682 -0.228556 -0.415995 -0.176676 -0.108577 -0.332605 -0.618884 0.331918 -0.799436 0.277166 0.263503 0.238690 0.292292 0.289749 0.340721 0.309514 0.302142 0.00000 -9.98599 -9.98401 -9.97416 -9.97330 -9.18697 -7.01233 -6.99967 -6.99880 -1.03640 -0.96169 -0.95231 -0.78817 -0.78083 -0.72355 -0.68226 -0.64464 -0.57954 -0.52248 -0.48553 -0.47113 -0.46104 -0.44211 -0.42863 -0.42383 -0.40728 -0.39148 -0.37890 -0.35346 -0.35179 -0.33154 -0.30374 -0.28879 -0.28099 -0.27422 -0.27172 -0.26371 -0.25240 -0.24207 -0.11605 -0.05095 -0.03526 0.00937 0.03226 0.03638 0.04906 0.06789 0.08903 0.09777 0.11305 0.12029 0.12930 0.13787 0.14879 0.15533 0.16727 0.17952 0.18313 0.20137 0.23862 0.25765 0.26868 0.28031 0.28900 0.30155 0.31930 0.32149 0.33666 0.35832 0.36799 0.37574 0.40556 0.42306 0.44400 0.45723 0.46122 0.48089 0.50507 0.56359 0.59111 0.62514 0.64426 0.67462 0.69729 0.70887 0.73983 0.77226 0.78927 0.81277 0.84028 0.86466 0.87456 0.90978 0.94609 0.97368 0.99868 1.04353 1.08103 1.08885 1.12261 1.16099 1.18991 1.22240 1.26097 1.61725 1.63553 1.68431 5.89074 5.89701 5.91565 6.15540 8.65105 22.33389 22.40924 22.54283 22.55171 22.58922 41.47259 41.47853 41.49738 217.52402 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 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|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 -100.70838 -18.83419 -18.79078 -18.78091 -10.06095 -9.98599 -9.98401 -9.97416 -9.97330 -9.18697 -7.01233 -6.99967 -6.99880 -1.03640 -0.96169 -0.95231 -0.78817 -0.78083 -0.72355 -0.68226 -0.64464 -0.57954 -0.52248 -0.48553 -0.47113 -0.46104 -0.44211 -0.42863 -0.42383 -0.40728 -0.39148 -0.37890 -0.35346 -0.35179 -0.33154 -0.30374 -0.28879 -0.28099 -0.27422 -0.27172 -0.26371 -0.25240 -0.24207 -0.11605 -0.05095 -0.03526 0.00937 0.03226 0.03638 0.04906 0.06789 0.08903 0.09777 0.11305 0.12029 0.12930 0.13787 0.14879 0.15533 0.16727 0.17952 0.18313 0.20137 0.23862 0.25765 0.26868 0.28031 0.28900 0.30155 0.31930 0.32149 0.33666 0.35832 0.36799 0.37574 0.40556 0.42306 0.44400 0.45723 0.46122 0.48089 0.50507 0.56359 0.59111 0.62514 0.64426 0.67462 0.69729 0.70887 0.73983 0.77226 0.78927 0.81277 0.84028 0.86466 0.87456 0.90978 0.94609 0.97368 0.99868 1.04353 1.08103 1.08885 1.12261 1.16099 1.18991 1.22240 1.26097 1.61725 1.63553 1.68431 5.89074 5.89701 5.91565 6.15540 8.65105 22.33389 22.40924 22.54283 22.55171 22.58922 41.47259 41.47853 41.49738 217.52402 0.00000 0.00006 0.00003 -0.00001 -0.00053 -0.00002 -0.00003 -0.00007 0.00008 -0.00007 0.00001 0.00000 0.00000 0.00806 0.00152 -0.00055 -0.12068 0.43265 0.21551 0.30332 -0.15752 -0.05206 -0.04908 -0.01162 -0.04169 0.01919 0.03438 0.03598 -0.08182 0.01495 0.05075 0.03781 0.06259 0.01350 0.00051 -0.00112 -0.00245 -0.00106 -0.00081 -0.00125 0.00132 -0.00048 0.00135 -0.13151 0.01408 -0.10582 0.03264 0.01357 0.01321 0.02437 -0.01833 -0.04123 -0.02727 -0.00342 -0.01836 0.05023 0.00005 -0.03400 -0.01886 -0.00904 -0.00825 0.00760 -0.01442 -0.00461 -0.06154 0.00179 0.01587 0.00328 0.01307 -0.01624 0.02190 -0.03798 -0.06137 -0.02393 0.00428 -0.10821 -0.06782 0.00166 -0.01037 0.00751 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-0.43702 0.03966 -0.11554 0.15929 0.08057 -0.19682 -0.23030 0.08341 -0.75029 -0.41753 -1.21159 -1.06516 0.13323 -0.34079 -0.44901 -0.34854 2.18520 1.11223 -0.01561 -0.27463 -0.19070 0.52461 0.38376 -0.28346 -0.09639 0.11192 0.00536 0.00585 -0.00390 -0.19068 0.00142 -0.08007 0.01897 0.01715 -0.13424 -0.00553 0.01105 0.01084 -0.04103 0.00001 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21592 0.77015 1.35150 1.34454 0.94480 0.55090 0.53172 0.20315 0.02243 0.02322 0.02283 0.74383 1.22404 0.97403 1.01228 1.08136 0.93148 1.79524 1.79494 1.79713 0.22833 0.22842 0.22816 0.82288 0.81804 0.84715 0.83513 0.84567 0.86689 1.13242 0.85928 0.95327 0.89373 1.01064 1.18920 1.21157 0.19570 0.37521 0.42217 1.13238 0.85944 0.94865 0.91498 1.02396 1.13015 1.27740 0.26495 0.39220 0.47777 1.13256 0.85912 0.97983 0.85913 1.26483 1.05177 1.05127 0.42848 0.20597 0.37951 1.17445 0.81414 0.74824 0.50163 0.79562 0.86797 0.88595 0.05466 0.13471 0.11684 1.17446 0.81408 0.75297 0.62174 0.74515 0.92657 0.90577 0.06279 0.17940 0.12888 1.17448 0.81408 0.73689 0.77781 0.87179 0.84043 0.87136 0.21305 0.14153 0.14188 1.17465 0.81408 0.81118 0.20249 0.82666 0.86430 0.74812 0.04954 0.02577 0.13222 1.17440 0.81412 0.72558 0.87641 0.92620 0.94948 0.73949 0.19481 0.23288 0.12698 0.51151 0.21497 0.50698 0.22347 0.51115 0.24780 0.50838 0.19751 0.50553 0.19863 0.47969 0.17766 0.50440 0.18833 0.50414 0.18748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl O O O C C C C C H H H H H H H H 0.018847 -0.075004 -0.243202 -0.421865 -0.212473 -0.094205 -0.311805 -0.583303 0.351006 -0.760359 0.273519 0.269551 0.241049 0.294109 0.295838 0.342648 0.307270 0.308380 0.00000 -3.12002501e-01 -6.14119520e-01 -2.37552381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7930 -1.5609 -0.6038 1.8520 -74.2202 -86.8458 -72.7171 2.7870 2.9820 1.4536 3.7075 -8.9181 5.2106 2.7870 2.9820 1.4536 -75.9162 67.4244 -118.2381 -29.0084 18.9994 -53.6029 -0.3676 26.6273 -42.3160 -1.8853 -2282.3387 -670.9630 -704.2566 38.2032 199.3985 11.8720 175.1495 226.0059 151.0431 -569.9395 -520.4714 -227.9421 74.3713 73.5040 -0.2644 0 -893.8425849 9.236E-9 6.265E-5 2.7564284,-6.6303821,3.8739537,2.0720628,2.2170358,1.0806833 C01 [X(C5H8Br1Cl1O3)] -0.3120025 -0.6141195 -0.2375524 @ -0.000012891 -0.000021797 -0.000016921 0.000051944 -0.000080484 -0.000094833 -0.000002707 -0.000018269 0.000015515 -0.000141393 -0.000019168 -0.000054517 -0.000026750 -0.000049032 0.000022729 0.000125209 0.000138402 0.000035297 0.000045328 -0.000029231 -0.000091454 -0.000058274 0.000060584 0.000075536 0.000063677 0.000171700 -0.000081696 -0.000082572 -0.000088656 0.000162240 -0.000022659 -0.000027238 0.000075027 -0.000003248 0.000000085 -0.000003575 0.000011800 0.000034167 -0.000012623 0.000004315 -0.000048877 0.000012114 0.000007987 -0.000011744 -0.000012645 0.000076908 -0.000010682 0.000043661 -0.000020929 0.000017061 -0.000056470 -0.000015744 -0.000016820 -0.000017383 223.40869999999995 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000229908 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8BrClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.40869999999995 0 1 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22746.inp" -scrdir="/scratch/" chk=000229908-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 000229908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000068 0.053598 0.014074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.496755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.6970321432 125 279 125 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.40869999999995 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.917811 0.000000 3.437768 3.908697 0.000000 6.222914 3.148655 3.767456 0.000000 3.704442 5.766392 2.340671 4.360907 0.000000 4.777713 2.815454 2.496205 1.463844 3.345286 0.000000 4.690837 3.316593 1.492758 2.445784 2.786121 1.544464 0.000000 4.523536 1.905155 2.991973 2.486444 4.349403 1.530011 2.579730 0.000000 2.905727 5.140865 1.395216 4.470782 1.250085 3.209096 2.457174 3.870701 0.000000 2.028634 5.960847 2.386685 5.838717 2.461021 4.470216 3.778237 4.752971 1.514862 0.000000 4.423201 3.789461 2.769774 2.047570 2.830255 1.106042 2.170376 2.142543 2.980522 4.236797 0.000000 5.250372 4.292168 2.136759 2.663207 2.485279 2.173362 1.102288 3.514200 2.605465 4.066690 2.471325 0.000000 5.360478 2.894501 2.061347 2.771505 3.785282 2.200388 1.101168 2.858645 3.293153 4.431128 3.098414 1.819701 0.000000 5.014063 2.429772 3.992662 2.753774 5.023360 2.187535 3.534072 1.099029 4.692195 5.538881 2.479158 4.345005 3.872186 0.000000 3.576832 2.444410 2.632049 3.449224 4.155114 2.201102 2.811129 1.099502 3.436811 4.012232 2.575240 3.814390 3.134856 1.823032 0.000000 6.704765 2.566684 4.110436 0.995433 5.109661 2.006395 2.775865 2.565577 5.043641 6.342054 2.861712 3.166445 2.707329 2.863497 3.584306 0.000000 2.551830 5.929747 2.524050 6.249684 3.290692 4.890015 3.999082 5.034332 2.182525 1.097899 4.884389 4.395316 4.397674 5.924439 4.232394 6.608263 0.000000 2.553801 7.004731 3.316233 6.593359 2.647233 5.289147 4.593559 5.709981 2.161298 1.096987 4.904833 4.672796 5.316569 6.435470 5.014527 7.184126 1.829675 0.000000 C5H8BrClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.40869999999995 AuxInfo=1/0/N:10,8,7,6,9,1,2,4,5,3/CRV:5.3,9.1/rA:18BrClOOO1CCCC3CHHHHHHHH/rB:;;;;s4;s3s6;s2s6;s3s5;s1s9;s6;s7;s7;s8;s8;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.1517696 0.3616408 0.3061054 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= 3160 NPrTT= 15269 LenC2= 2992 LenP2D= 10227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -893.645185359648 -893.520225710543 0.124959649105 -893.725171716423 -0.204946005879 -893.744950153242 -0.019778436819 -893.838462368734 -0.093512215493 -893.841984530807 -0.003522162073 -893.842512980224 -0.000528449416 -893.842574087557 -0.000061107333 -893.842578925636 -0.000004838079 -893.842579092296 -0.000000166660 -893.842579126652 -0.000000034356 -893.842579127711 -0.000000001060 -893.842579127806 -0.000000000095 -893.842579127801 0.000000000005 -893.842579127809 -0.000000000007 -893.842579128 15 8.817766392458e+02 -3.299613512427e+03 9.262972619107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32037927. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 6.19D-15 1.75D-09 XBig12= 1.24D+02 5.58D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.19D-15 1.75D-09 XBig12= 6.86D+01 1.69D+00. 54 vectors produced by pass 2 Test12= 6.19D-15 1.75D-09 XBig12= 3.67D-01 9.52D-02. 54 vectors produced by pass 3 Test12= 6.19D-15 1.75D-09 XBig12= 2.20D-04 2.00D-03. 37 vectors produced by pass 4 Test12= 6.19D-15 1.75D-09 XBig12= 2.54D-08 1.59D-05. 3 vectors produced by pass 5 Test12= 6.19D-15 1.75D-09 XBig12= 1.36D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.75D-09 XBig12= 2.84D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.468 -1.840 88.549 -7.924 1.766 69.481 141.629 -0.453 160.577 -24.348 -10.011 128.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT527.500S Fri Jan 5 01:21:32 2018 -100.70837 -18.83419 -18.79079 -18.78092 -10.06097 -9.98600 -9.98402 -9.97416 -9.97330 -9.18696 -7.01232 -6.99966 -6.99878 -1.03640 -0.96170 -0.95231 -0.78817 -0.78084 -0.72356 -0.68227 -0.64464 -0.57954 -0.52248 -0.48553 -0.47113 -0.46105 -0.44211 -0.42863 -0.42383 -0.40729 -0.39148 -0.37891 -0.35347 -0.35179 -0.33155 -0.30374 -0.28880 -0.28098 -0.27422 -0.27172 -0.26371 -0.25241 -0.24208 -0.11605 -0.05096 -0.03527 0.00935 0.03224 0.03635 0.04905 0.06788 0.08903 0.09776 0.11304 0.12029 0.12930 0.13786 0.14877 0.15532 0.16727 0.17952 0.18310 0.20136 0.23862 0.25765 0.26867 0.28029 0.28903 0.30156 0.31925 0.32147 0.33665 0.35831 0.36797 0.37572 0.40553 0.42303 0.44389 0.45722 0.46128 0.48088 0.50509 0.56359 0.59109 0.62514 0.64425 0.67462 0.69729 0.70886 0.73981 0.77224 0.78924 0.81276 0.84026 0.86464 0.87456 0.90977 0.94608 0.97368 0.99867 1.04352 1.08104 1.08886 1.12260 1.16098 1.18992 1.22239 1.26096 1.61726 1.63553 1.68429 5.89077 5.89702 5.91560 6.15542 8.65106 22.33388 22.40923 22.54282 22.55170 22.58921 41.47259 41.47852 41.49737 217.52403 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl O O O C C C C C H H H H H H H H 0.018808 -0.075021 -0.243154 -0.421875 -0.212391 -0.094292 -0.311739 -0.583298 0.350841 -0.760305 0.273600 0.269553 0.241039 0.294123 0.295824 0.342647 0.307257 0.308382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl O O O C C C C C 0.018808 -0.075021 -0.243154 -0.079228 -0.212391 0.179308 0.198852 0.006649 0.350841 -0.144666 0.00000 2.70609855e-01 -2.14607075e-01 6.41622905e-01 9.84683893e+01 -1.84028385e+00 8.85487229e+01 -7.92408268e+00 1.76555592e+00 6.94813929e+01 -10.4003 -6.0362 -0.0024 -0.0019 -0.0016 11.0578 19.5213 36.3430 51.2602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8072 36.3416 51.1882 63.6958 115.0994 147.9074 188.5496 257.0728 286.7397 319.9544 397.1680 431.5180 446.1593 512.7180 527.5319 643.9886 661.6074 721.6095 782.3299 829.9807 882.8341 896.0319 959.8731 987.3246 1041.1631 1083.4494 1097.2577 1183.1646 1213.5506 1216.7353 1230.0175 1242.6210 1288.3513 1327.8658 1363.7068 1380.7573 1425.4632 1428.9144 1447.3134 1640.3889 3034.6751 3050.4735 3069.8321 3087.2824 3133.2212 3159.0015 3185.6629 3492.9913 11.0981 9.7403 5.2489 8.1471 5.6142 7.1486 8.0237 4.6850 2.6485 4.0124 2.5991 1.1411 4.5344 4.1475 5.5131 4.8944 4.1225 7.0351 3.7774 2.9444 1.9753 1.8059 6.2878 2.1894 1.6320 1.4599 1.8481 1.4558 1.4891 1.5126 1.4356 1.2837 1.2512 1.3170 1.2634 1.2589 1.1134 1.1083 1.0933 9.9292 1.0828 1.0576 1.0575 1.0558 1.1098 1.1122 1.1124 1.0654 0.0021 0.0076 0.0081 0.0195 0.0438 0.0921 0.1681 0.1824 0.1283 0.2420 0.2416 0.1252 0.5318 0.6424 0.9040 1.1959 1.0632 2.1584 1.3621 1.1951 0.9071 0.8543 3.4133 1.2574 1.0423 1.0097 1.3109 1.2008 1.2920 1.3194 1.2797 1.1679 1.2236 1.3682 1.3843 1.4141 1.3329 1.3333 1.3493 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