Gaussian 09 GINC-KIMIK2075 CBGUSER 000007448 EM64L-G09RevD.01 14-Apr-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 197.53219999999993 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14347.inp" -scrdir="/scratch/" chk=000007448.chk nprocshared=4 mem=3GB #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 000007448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 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 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 9 13 17 13 6 6 8 9 10 13 11 12 11 12 14 15 16 1.7271 1.3599 0.981 1.2334 1.2547 1.2547 1.42 1.395 1.3948 1.4579 1.3949 1.3949 1.3949 1.3948 1.0872 1.088 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 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 13 4 4 5 9 9 10 6 6 11 1 1 7 7 7 12 8 8 9 8 8 10 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 5 8 8 10 13 13 11 12 12 7 11 11 12 14 14 9 15 15 10 16 16 3 7 7 111.8575 122.0327 118.9832 118.9841 120.0073 121.932 118.0607 120.0299 119.9661 120.004 121.4287 118.5747 119.9966 119.9959 120.9122 119.0914 119.9937 121.1126 118.8938 120.0025 122.0258 117.9716 122.3709 112.3433 125.2858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 6 6 12 12 6 6 11 11 1 1 7 7 7 7 14 14 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 3 7 11 12 11 12 1 11 1 11 12 14 12 14 2 3 2 3 9 15 9 15 10 16 10 16 8 15 8 15 8 16 8 16 -0.0022 -179.9422 -179.9981 0.0019 -0.026 179.9739 -179.986 0.0091 0.0017 179.9968 -0.0091 -179.751 -179.9973 0.2607 -120.0621 60.0 59.9259 -120.012 -179.9996 -0.0015 0.0004 179.9985 179.9996 -0.06 -0.0004 179.94 179.9905 -0.0077 -0.0048 179.9971 0.0047 -179.9381 179.7514 -0.1914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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= 4095 NPrTT= 21194 LenC2= 3711 LenP2D= 12898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.45D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.01419 0.01537 0.01930 0.01988 0.02153 0.02155 0.02156 0.02157 0.02165 0.02218 0.02537 0.06754 0.09715 0.13675 0.15690 0.15935 0.16212 0.18838 0.22125 0.23621 0.24459 0.24966 0.25011 0.25039 0.25705 0.28358 0.29218 0.35075 0.35125 0.35216 0.37944 0.39729 0.40754 0.43305 0.43646 0.45973 0.46810 0.48740 0.49582 0.51464 0.54436 0.70945 0.81541 0.90997 RFO step: Lambda=-8.62331858D-09. 1 2 0.00064911 0.00000048 0.00000038 0.00000004 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 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 3.41465 2.65910 1.87927 2.36018 2.43606 2.43566 2.81726 2.69218 2.69283 2.82953 2.65849 2.66489 2.66201 2.65258 2.06324 2.06471 2.06395 1.89520 2.17408 2.05161 2.05749 2.05978 2.15038 2.07303 2.06786 2.08005 2.13527 2.15015 2.01955 2.11348 2.12777 2.05431 2.10110 2.07081 2.09305 2.11932 2.05925 2.09392 2.13001 2.11848 1.93772 2.22698 0.00067 -3.14003 3.14101 -0.00058 -0.00064 3.14095 -3.13906 0.00083 0.00401 -3.13930 -0.00115 3.14048 3.13904 -0.00252 -3.12133 0.02122 0.02174 -3.11889 3.14098 -0.00059 -0.00061 3.14100 -3.14129 0.00042 0.00030 -3.14118 3.14002 -0.00159 0.00002 -3.14159 0.00060 -3.14111 -3.14103 0.00045 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00005 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00069 -0.00064 -0.00071 -0.00065 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00005 0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00009 -0.00014 0.00002 0.00002 0.00012 0.00012 -0.00093 -0.00090 -0.00104 -0.00101 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00006 0.00010 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00006 -0.00007 -0.00002 0.00002 0.00000 -0.00009 -0.00002 0.00006 0.00003 0.00004 0.00001 0.00004 0.00002 -0.00008 -0.00010 0.00001 0.00003 0.00013 0.00014 -0.00162 -0.00154 -0.00174 -0.00167 0.00000 0.00001 0.00003 0.00003 0.00003 0.00008 0.00001 0.00005 -0.00006 -0.00007 -0.00004 -0.00005 -0.00003 -0.00007 -0.00004 -0.00008 3.41464 2.65912 1.87927 2.36018 2.43599 2.43559 2.81736 2.69218 2.69285 2.82948 2.65848 2.66488 2.66203 2.65258 2.06324 2.06470 2.06395 1.89519 2.17408 2.05161 2.05749 2.05975 2.15036 2.07307 2.06788 2.08006 2.13525 2.15016 2.01954 2.11349 2.12778 2.05430 2.10111 2.07083 2.09307 2.11928 2.05926 2.09398 2.12994 2.11847 1.93773 2.22699 0.00058 -3.14005 3.14107 -0.00055 -0.00061 3.14096 -3.13902 0.00085 0.00393 -3.13940 -0.00113 3.14051 3.13917 -0.00237 -3.12295 0.01968 0.02000 -3.12056 3.14099 -0.00058 -0.00058 3.14104 -3.14126 0.00049 0.00031 -3.14113 3.13997 -0.00166 -0.00002 3.14155 0.00057 -3.14118 -3.14107 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.003689 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.873204e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 9 13 17 13 6 6 8 9 10 13 11 12 11 12 14 15 16 1.807 1.4071 0.9945 1.249 1.2891 1.2889 1.4908 1.4246 1.425 1.4973 1.4068 1.4102 1.4087 1.4037 1.0918 1.0926 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 13 4 4 5 9 9 10 6 6 11 1 1 7 7 7 12 8 8 9 8 8 10 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 5 8 8 10 13 13 11 12 12 7 11 11 12 14 14 9 15 15 10 16 16 3 7 7 108.5867 124.5658 117.5489 117.8853 118.0164 123.2076 118.776 118.4798 119.178 122.3422 123.1944 115.7118 121.0937 121.9123 117.7034 120.3843 118.6489 119.923 121.4281 117.9863 119.9731 122.0406 121.3802 111.023 127.5968 -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 17 17 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 6 6 12 12 6 6 11 11 1 1 7 7 7 7 14 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 3 7 11 12 11 12 1 11 1 11 12 14 12 14 2 3 2 3 9 15 9 15 10 16 10 16 8 15 8 15 8 16 8 0.0386 -179.9105 179.9666 -0.0333 -0.0369 179.9631 -179.8546 0.0473 0.2297 -179.8684 -0.0657 179.9363 179.8538 -0.1442 -178.8391 1.2158 1.2458 -178.6993 179.9652 -0.0338 -0.0348 179.9662 -179.9826 0.0238 0.0175 -179.9762 179.9101 -0.091 0.0012 180.0001 0.0342 -179.9723 -179.9679 -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 0 197.53219999999993 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.026923 0.000000 3.203238 2.272975 0.000000 6.251321 6.868126 7.220866 0.000000 5.208188 7.088300 7.089952 2.195099 0.000000 5.123545 6.296067 6.469392 1.254658 1.254721 0.000000 2.727866 2.341404 2.392528 4.940679 4.941527 4.209691 0.000000 3.992643 4.915028 5.069922 2.305912 2.305976 1.420022 2.789669 0.000000 1.727076 3.440084 3.111420 4.721481 4.122483 3.714535 1.394971 2.415997 0.000000 4.018626 2.909924 3.428918 4.121067 4.721536 3.714005 1.394818 2.416028 2.416117 0.000000 2.689471 4.601384 4.435274 3.570052 2.728324 2.438200 2.416088 1.394908 1.394934 2.789929 0.000000 4.516535 4.219615 4.663378 2.726973 3.569603 2.437427 2.415859 1.394920 2.789787 1.394834 2.416111 0.000000 3.075745 1.359868 1.233373 6.361221 6.379173 5.666991 1.457925 4.247048 2.494565 2.446272 3.765566 3.733619 0.000000 4.891947 2.798069 3.605004 4.767410 5.675423 4.580723 2.164656 3.395112 3.407459 1.087241 3.877066 2.145305 2.662784 0.000000 2.804053 5.498906 5.180423 3.931841 2.444241 2.684345 3.394544 2.167490 2.143904 3.877807 1.088024 3.409499 4.635816 4.964995 0.000000 5.603200 4.908644 5.516699 2.459511 3.945619 2.698331 3.386799 2.176094 3.876256 2.132901 3.414338 1.086958 4.578769 2.433298 4.328702 0.000000 4.576273 0.981044 2.389060 7.833816 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-0.01119 0.00184 0.02587 -0.07024 0.01516 0.05248 -0.05913 0.00073 0.02830 -0.02252 -0.00111 0.00714 -0.02558 0.00324 0.02598 0.02284 0.02016 0.03709 -0.08236 -0.01871 -0.00403 0.02621 0.03696 0.01382 -0.00410 -0.01633 0.00347 -0.00254 0.03788 0.05244 0.02599 -0.15354 -0.20430 1.32463 0.27374 -0.13554 0.22771 -0.71144 -0.09415 0.17188 0.38796 -0.19923 -0.11662 0.26693 0.18457 0.57830 0.57297 0.29410 -0.34951 0.05810 0.09255 0.27258 -0.05025 -0.07138 0.15434 0.23053 0.21144 -0.11978 0.08529 0.17481 -0.26401 -0.32761 -0.16261 -0.31049 0.14229 -0.08404 0.23467 -0.01888 0.18732 0.08425 -0.11718 -0.05220 0.03338 -0.11516 -0.03616 0.22892 -0.05200 0.04789 0.00347 -0.01880 -0.43442 0.35458 0.10883 -0.95005 1.04366 -0.19084 -0.54464 -0.05613 -0.02437 0.17995 -0.28039 -0.94619 1.21450 0.01493 0.33289 0.40787 -0.88116 -0.05877 0.00365 -0.01509 -0.12882 0.04414 0.23049 0.02980 -0.37831 0.05412 0.02089 0.01612 -0.00250 -0.06260 -0.05104 0.05091 -0.07982 -0.01605 -0.05348 -0.00451 -0.02771 -0.00636 -0.01385 -0.00588 -0.00850 0.00441 -0.01332 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22401 0.97483 1.00911 1.09566 0.92010 1.79841 1.78778 1.80218 0.22690 0.22793 0.22720 0.87670 0.73987 0.91789 0.81666 0.61378 0.93674 1.13230 0.85944 0.95343 0.86768 1.08049 1.21217 1.18128 0.27434 0.43457 0.39271 1.13253 0.85914 0.97906 0.85325 1.21394 1.06875 1.09668 0.33345 0.34892 0.31063 1.13268 0.85887 0.98700 0.92177 1.24589 1.03374 1.03748 0.36852 0.24664 0.35727 1.13268 0.85887 0.98692 0.92177 1.28934 0.99147 1.03655 0.39294 0.22306 0.35664 1.15951 0.83051 0.89791 0.58148 1.02702 0.96337 0.98377 0.17124 0.05167 0.30345 1.17425 0.81385 0.76417 0.34342 0.91469 0.93084 0.80434 -0.09133 -0.37377 0.18883 1.17429 0.81398 0.77295 0.29121 0.80549 0.96720 0.85008 -0.06010 -0.25378 0.21026 1.17433 0.81384 0.74151 0.71969 0.92413 0.84957 0.83276 0.10697 -0.03528 0.25089 1.17436 0.81400 0.75637 0.54789 0.92928 0.94425 0.75676 0.04683 0.11759 0.22057 1.17432 0.81398 0.75419 0.53515 0.91681 0.96236 0.75928 0.08739 0.16743 0.19221 1.17434 0.81403 0.75607 0.54626 0.93990 0.94711 0.74702 0.11329 0.13715 0.20615 1.17451 0.81385 0.80635 0.21613 0.93391 0.76646 0.79358 0.14831 0.17115 0.10727 0.51417 0.21644 0.50459 0.18030 0.50899 0.19324 0.47512 0.12968 -3.5775 -2.1411 1.0523 4.3000 -93.6600 -75.7091 -82.1982 6.4788 -6.6312 1.5718 -9.8043 8.1467 1.6576 6.4788 -6.6312 1.5718 -84.7892 -54.2249 -4.4752 -1.9805 -42.5823 30.7668 21.5446 -14.1839 -3.7897 -2.3552 -2713.3729 -838.2350 -146.2972 198.9328 -139.4322 68.1210 -2.2069 7.7550 -8.7014 -581.5226 -455.1475 -177.9245 -14.6241 3.0986 24.3240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.642647 0.000000 2.969761 2.317363 0.000000 6.369628 6.865746 7.491443 0.000000 5.246375 7.308655 7.206969 2.282186 0.000000 5.211618 6.411523 6.667158 1.289105 1.288893 0.000000 2.848407 2.394515 2.466527 5.042529 5.037729 4.309738 0.000000 4.051530 4.964542 5.195289 2.379514 2.383532 1.490830 2.818940 0.000000 1.806956 3.744091 3.046371 4.800214 4.174391 3.779777 1.424643 2.421519 0.000000 4.144869 2.689009 3.699368 4.178353 4.795002 3.778051 1.424987 2.411799 2.442820 0.000000 2.730951 4.855508 4.449855 3.642527 2.766201 2.490364 2.467148 1.406814 1.408676 2.821965 0.000000 4.641440 4.089811 4.924979 2.775960 3.654322 2.502230 2.472983 1.410200 2.836966 1.403684 2.467884 0.000000 3.244345 1.407135 1.248954 6.498734 6.514355 5.806204 1.497325 4.315397 2.570628 2.515314 3.857584 3.822185 0.000000 5.007153 2.250421 3.924367 4.851578 5.772728 4.668767 2.160844 3.411136 3.422993 1.091819 3.913561 2.170884 2.675792 0.000000 2.848596 5.856366 5.161311 3.966491 2.421091 2.687432 3.463917 2.169421 2.187054 3.914330 1.092595 3.449134 4.754025 5.006024 0.000000 5.732455 4.718221 5.870686 2.440631 3.984630 2.706126 3.471013 2.172674 3.928903 2.188583 3.448580 1.092195 4.703433 2.535405 4.336219 0.000000 5.126705 0.994467 2.377678 7.859498 8.247670 7.384828 3.254245 5.925345 4.508257 3.681817 5.716975 5.083617 1.964955 3.204399 6.672901 5.701578 0.000000 1.2371691 0.4278239 0.3179016 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= 141 141 141 141 141 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 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= 4095 NPrTT= 21194 LenC2= 3689 LenP2D= 12770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.93D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1083.55186608210 -1083.01468735392 0.537178728181 -1081.25387688393 1.760810469986 -1083.70228391354 -2.448407029603 -1083.88371044554 -0.181426532002 -1083.88262319458 0.001087250962 -1083.91128912561 -0.028665931036 -1083.92496735076 -0.013678225149 -1083.92703099382 -0.002063643053 -1083.92711494828 -0.000083954462 -1083.92712464689 -0.000009698610 -1083.92712842600 -0.000003779107 -1083.92713039511 -0.000001969118 -1083.92713130357 -0.000000908459 -1083.92717240389 -0.000041100318 -1083.92717252907 -0.000000125185 -1083.92717237174 0.000000157337 -1083.92717252082 -0.000000149080 -1083.92717259173 -0.000000070910 -1083.92717259341 -0.000000001681 -1083.92717259366 -0.000000000246 -1083.92717259367 -0.000000000011 -1083.92717259368 -0.000000000010 -1083.92717259 23 1.080949170511e+03 -4.252249127921e+03 1.238441616724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40749380e+00 -8.42355804e-01 4.13997862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.019309450 0.031973679 0.003648097 0.006487843 -0.017516496 0.022600895 -0.016852885 0.012457641 -0.020225251 0.019303120 -0.046576072 -0.003827096 0.014711343 0.048580138 0.004272140 0.007519477 0.001361993 0.000215809 0.000094177 -0.005498504 0.003737194 -0.031382333 -0.002621754 -0.000224499 0.018917879 -0.015755428 -0.004182658 0.008684744 -0.006012685 0.000598485 0.003400889 0.016179317 0.001174125 0.001278477 -0.020485179 -0.003226373 -0.008992228 0.005370284 -0.004129129 -0.003847255 -0.002473905 0.000993429 0.004950791 0.001596369 0.000361521 0.007142928 -0.000207373 -0.000010957 -0.012107518 -0.000372024 -0.001775733 0.048580138 0.014806557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.94514270126 -1083.94517048202 -0.000027780765 -1083.94517069774 -0.000000215714 -1083.94517064375 0.000000053986 -1083.94517073384 -0.000000090084 -1083.94517073935 -0.000000005516 -1083.94517074012 -0.000000000763 -1083.94517074018 -0.000000000062 -1083.94517074019 -0.000000000014 -1083.94517074 9 1.079988524762e+03 -4.216621206967e+03 1.221403084275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731793 -18.834996 -18.822541 -18.822474 -18.793536 -14.233013 -10.069395 -10.016894 -10.006534 -9.983504 -9.967363 -9.962374 -9.961945 -9.210683 -7.037017 -7.022978 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22398 0.97516 1.00930 1.10036 0.91760 1.80018 1.78493 1.80187 0.22696 0.22858 0.22759 0.89669 0.69836 0.90969 0.86011 0.60388 0.95040 1.13235 0.85940 0.95210 0.89178 1.07297 1.10546 1.26838 0.30247 0.34195 0.51876 1.13257 0.85909 0.98099 0.85615 1.19230 1.16896 1.00409 0.32228 0.32215 0.36594 1.13277 0.85880 0.99343 0.93059 1.25926 0.99000 1.03289 0.38540 0.24266 0.36497 1.13277 0.85880 0.99345 0.93052 1.28723 0.96277 1.03233 0.40083 0.22766 0.36396 1.15967 0.83047 0.89573 0.64338 1.00349 0.94303 0.96180 0.17921 0.04506 0.31037 1.17434 0.81393 0.75532 0.45044 0.89258 0.91285 0.80056 -0.06185 -0.33716 0.22009 1.17444 0.81397 0.77403 0.35517 0.77469 0.96100 0.82683 -0.06596 -0.25253 0.22104 1.17448 0.81384 0.74041 0.75681 0.90997 0.81923 0.80447 0.09656 -0.07587 0.24372 1.17440 0.81398 0.75670 0.58118 0.92874 0.94732 0.72881 -0.00696 0.13510 0.21435 1.17435 0.81401 0.75486 0.54909 0.91134 0.95647 0.75703 0.06429 0.16702 0.19841 1.17436 0.81405 0.75453 0.56216 0.93459 0.94003 0.74739 0.10836 0.11565 0.21233 1.17462 0.81390 0.80460 0.22517 0.91615 0.79400 0.73613 0.13717 0.09854 0.17395 0.50769 0.19299 0.50059 0.18284 0.50488 0.19911 0.46947 0.13392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O N C C C C C C C H H H H 0.040508 -0.445623 -0.204508 -0.190786 -0.190312 0.027781 0.378904 0.417323 -0.283628 -0.273613 -0.346877 -0.363459 0.125775 0.299319 0.316571 0.296006 0.396619 0.00000 -1.12736333e+00 -1.00398428e+00 8.02635322e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8655 -2.5519 0.2040 3.8425 -94.8994 -78.4549 -79.8386 9.5255 -0.0303 -0.3371 -10.5017 5.9427 4.5590 9.5255 -0.0303 -0.3371 -72.8416 -61.0476 -5.9582 3.1544 -60.6739 3.5889 13.1099 -17.6482 -1.3646 1.7849 -2841.1394 -990.9298 -81.4814 287.1970 35.2925 77.6375 10.0484 40.1518 13.1193 -623.8326 -442.9959 -193.4651 -2.8579 13.4527 25.0464 0 -1083.9451707 8.127E-9 1.649E-5 -7.807786,4.4182599,3.3895261,7.081986,-0.0225418,-0.2505934 C01 [X(C7H4Cl1N1O4)] -1.1273633 -1.0039843 0.0802635 @ -0.000000163 -0.000014170 0.000006474 -0.000004224 -0.000028697 -0.000002603 -0.000005859 -0.000004982 -0.000004089 -0.000015171 0.000041853 -0.000006284 -0.000015342 -0.000025719 -0.000002360 0.000062558 0.000006606 -0.000002093 -0.000023259 -0.000009517 -0.000006001 -0.000034569 0.000008362 0.000000866 -0.000024557 0.000017408 -0.000006010 0.000012641 -0.000003491 0.000003984 0.000013598 -0.000014735 0.000001275 0.000009107 0.000009787 -0.000005618 0.000032864 0.000020575 0.000021390 0.000002366 -0.000002196 -0.000000239 -0.000009461 0.000004942 -0.000001746 -0.000002486 0.000000339 0.000000718 0.000001956 -0.000006367 0.000002334 197.53219999999993 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000007448 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.53219999999993 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8465.inp" -scrdir="/scratch/" chk=000007448-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 000007448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 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| 0.000123 0.000039 0.059776 0.011641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.258468e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.2844245508 146 340 146 51 51 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 0 197.53219999999993 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.642647 0.000000 2.969761 2.317363 0.000000 6.369627 6.865746 7.491442 0.000000 5.246374 7.308655 7.206968 2.282185 0.000000 5.211618 6.411523 6.667157 1.289106 1.288892 0.000000 2.848408 2.394516 2.466526 5.042529 5.037729 4.309738 0.000000 4.051530 4.964542 5.195288 2.379514 2.383531 1.490830 2.818940 0.000000 1.806957 3.744091 3.046370 4.800214 4.174391 3.779776 1.424643 2.421518 0.000000 4.144869 2.689010 3.699369 4.178353 4.795001 3.778050 1.424987 2.411799 2.442820 0.000000 2.730951 4.855508 4.449855 3.642527 2.766200 2.490363 2.467148 1.406813 1.408676 2.821965 0.000000 4.641441 4.089812 4.924979 2.775960 3.654322 2.502230 2.472983 1.410201 2.836966 1.403683 2.467884 0.000000 3.244346 1.407134 1.248954 6.498734 6.514355 5.806203 1.497325 4.315397 2.570629 2.515314 3.857584 3.822185 0.000000 5.007154 2.250422 3.924366 4.851578 5.772728 4.668766 2.160843 3.411136 3.422993 1.091819 3.913561 2.170883 2.675792 0.000000 2.848595 5.856366 5.161310 3.966491 2.421091 2.687432 3.463917 2.169420 2.187054 3.914330 1.092595 3.449134 4.754025 5.006024 0.000000 5.732456 4.718222 5.870686 2.440631 3.984629 2.706126 3.471013 2.172675 3.928903 2.188583 3.448580 1.092195 4.703433 2.535405 4.336219 0.000000 5.126705 0.994467 2.377678 7.859498 8.247669 7.384828 3.254245 5.925345 4.508257 3.681818 5.716976 5.083617 1.964955 3.204399 6.672900 5.701579 0.000000 C7H4ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:12,10,11,8,7,9,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6;s1s7;s7;s8s9;s8s10;s2s3s7;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;; 1.2371689 0.4278239 0.3179016 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= 4095 NPrTT= 21194 LenC2= 3689 LenP2D= 12770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.93D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1083.55829109772 -1082.88233851541 0.675952582309 -1081.29940945027 1.582929065134 -1083.68453595700 -2.385126506731 -1083.90237091248 -0.217834955473 -1083.88627844428 0.016092468195 -1083.86161862035 0.024659823935 -1083.94341175550 -0.081793135158 -1083.94490837768 -0.001496622180 -1083.94495169289 -0.000043315203 -1083.94498216924 -0.000030476350 -1083.94498887156 -0.000006702317 -1083.94499239669 -0.000003525132 -1083.94518350056 -0.000191103872 -1083.94518245716 0.000001043400 -1083.94518387075 -0.000001413589 -1083.94518376150 0.000000109244 -1083.94518388377 -0.000000122269 -1083.94518391770 -0.000000033929 -1083.94518392002 -0.000000002315 -1083.94518392008 -0.000000000059 -1083.94518392008 -0.000000000004 -1083.94518392010 -0.000000000020 -1083.94518392 23 1.079988721848e+03 -4.216621855701e+03 1.221403525383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176094. 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= 10731 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. 51 vectors produced by pass 0 Test12= 8.97D-15 1.85D-09 XBig12= 4.41D+02 1.30D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.97D-15 1.85D-09 XBig12= 5.98D+02 6.01D+00. 51 vectors produced by pass 2 Test12= 8.97D-15 1.85D-09 XBig12= 1.54D+00 2.53D-01. 51 vectors produced by pass 3 Test12= 8.97D-15 1.85D-09 XBig12= 2.74D-03 6.72D-03. 50 vectors produced by pass 4 Test12= 8.97D-15 1.85D-09 XBig12= 9.35D-07 1.07D-04. 19 vectors produced by pass 5 Test12= 8.97D-15 1.85D-09 XBig12= 1.10D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 8.97D-15 1.85D-09 XBig12= 2.33D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 275 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.692 5.122 128.370 0.070 0.051 39.762 319.432 35.225 348.931 0.437 0.372 56.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT569.800S 2017-04-14T22:21:09.000+02:00 -100.73177 -18.83499 -18.82253 -18.82246 -18.79354 -14.23301 -10.06940 -10.01689 -10.00653 -9.98351 -9.96736 -9.96237 -9.96194 -9.21066 -7.03700 -7.02296 -7.02141 -1.13244 -1.04306 -0.97772 -0.96290 -0.86001 -0.81014 -0.77175 -0.71770 -0.69414 -0.61564 -0.59883 -0.55691 -0.52301 -0.50138 -0.49065 -0.47987 -0.45099 -0.44589 -0.43630 -0.43138 -0.42567 -0.40455 -0.38446 -0.37405 -0.35620 -0.32816 -0.30106 -0.29942 -0.29060 -0.28670 -0.27714 -0.26197 -0.25975 -0.25189 -0.16512 -0.11037 -0.09041 -0.04510 -0.02891 0.01871 0.04325 0.06475 0.09635 0.11060 0.12255 0.12718 0.13225 0.15364 0.16976 0.18733 0.20256 0.22223 0.22493 0.24463 0.25661 0.26953 0.29321 0.29490 0.30640 0.31036 0.33589 0.34074 0.35294 0.35389 0.35922 0.37008 0.37521 0.39077 0.39130 0.44257 0.46778 0.47270 0.47660 0.50780 0.51797 0.52068 0.54256 0.57443 0.57855 0.58713 0.62222 0.62239 0.64937 0.66166 0.66714 0.67873 0.70028 0.71268 0.71336 0.75339 0.77572 0.79796 0.81334 0.83238 0.87354 0.88136 0.90290 0.93938 0.97015 0.99032 1.03734 1.07405 1.09798 1.14625 1.23896 1.28749 1.34848 1.41303 1.51863 1.56759 1.69515 1.72815 5.85144 5.88537 5.91121 8.82740 22.18859 22.44686 22.51264 22.52975 22.60824 22.66482 22.72393 31.31797 41.42505 41.43485 41.51720 41.53416 217.73532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O N C C C C C C C H H H H 0.040497 -0.445608 -0.204515 -0.190808 -0.190332 0.027798 0.378677 0.417386 -0.283634 -0.273484 -0.346881 -0.363430 0.125835 0.299308 0.316585 0.295997 0.396610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O O N C C C C C C C 0.040497 -0.048998 -0.204515 -0.190808 -0.190332 0.027798 0.378677 0.417386 -0.283634 0.025824 -0.030296 -0.067433 0.125835 0.00000 1.05119966e+00 -1.08630052e+00 -8.56121862e-03 1.63691815e+02 5.12191056e+00 1.28370054e+02 6.96136408e-02 5.08831183e-02 3.97624429e+01 -7.0838 -3.5754 -0.0003 0.0012 0.0025 8.6685 13.6711 52.0356 76.5553 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 13.4330 52.0329 76.5492 157.4222 162.5537 193.8236 257.0806 288.2785 305.3061 355.9445 433.7828 475.5277 509.8687 511.2143 544.9115 587.9610 630.1378 665.6580 673.1948 702.0872 733.6798 766.8541 841.0510 870.8883 926.1743 994.9683 1006.1423 1045.4868 1102.4306 1138.9929 1153.5859 1210.9307 1253.8288 1309.1761 1364.3637 1386.4216 1399.1494 1458.6873 1581.0872 1600.2268 1653.5007 3184.4396 3188.8796 3200.9753 3536.0254 13.5852 15.7435 7.1837 11.6175 5.6815 15.7104 6.4100 12.8179 8.7606 18.3368 3.1428 7.9356 6.0967 7.5324 5.4586 1.3142 6.1055 3.9221 6.4260 4.7064 9.1032 4.7800 9.3000 1.4860 1.4588 5.7339 1.3639 2.5148 3.6382 1.3587 1.9767 9.2656 1.4467 2.3204 4.5914 9.3813 7.7832 2.6617 9.2503 7.0155 9.3696 1.0893 1.0928 1.0971 1.0644 0.0014 0.0251 0.0248 0.1696 0.0885 0.3477 0.2496 0.6276 0.4811 1.3688 0.3484 1.0573 0.9338 1.1598 0.9550 0.2677 1.4284 1.0239 1.7158 1.3669 2.8871 1.6562 3.8760 0.6640 0.7373 3.3444 0.8135 1.6195 2.6052 1.0385 1.5498 8.0050 1.3400 2.3432 5.0356 10.6244 8.9771 3.3368 13.6244 10.5845 15.0932 6.5081 6.5475 6.6230 7.8412 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