Gaussian 09 GINC-KIMIK2022 CBGUSER 000181980 EM64L-G09RevD.01 18-Sep-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 163.5374 0 1 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23070.inp" -scrdir="/scratch/" chk=000181980.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 11 9 5 11 11 5 6 8 7 9 12 10 13 14 15 16 10 17 18 1.7256 1.406 1.3822 1.2003 1.4093 1.4035 1.4877 1.3995 1.3963 1.0908 1.3957 1.0896 1.0979 1.1062 1.0997 1.398 1.0899 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 2 2 4 4 4 9 5 5 10 4 4 4 14 14 15 1 1 6 7 7 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 6 8 8 4 7 7 9 12 12 10 13 13 14 15 16 15 16 16 6 10 10 9 17 17 3 18 18 121.6379 117.1936 121.5818 121.2233 121.6865 114.9205 123.1982 119.6416 120.1203 120.238 118.8 119.9338 121.2645 112.9055 110.3549 111.7169 107.0741 107.2096 107.2979 118.7091 118.6917 122.5992 118.5658 120.6914 120.7425 123.9301 104.9941 131.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 5 5 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 4 4 4 4 12 12 5 5 13 13 1 1 6 6 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 4 7 3 18 2 2 7 2 7 9 12 9 12 14 15 16 14 15 16 10 13 10 13 1 10 1 10 9 17 9 17 7 17 7 17 66.8437 -118.0748 -1.7641 178.3643 -179.8354 174.5672 -0.101 -5.833 179.4988 -0.1418 179.7696 -179.7431 0.1683 168.3122 -71.9039 47.38 -12.1041 107.6797 -133.0363 -174.5942 4.934 0.4038 179.932 -179.8771 0.0818 0.2116 -179.8295 -0.4505 179.7527 -179.9722 0.231 -179.819 -0.0223 0.2221 -179.9812 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 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= 3570 NPrTT= 18017 LenC2= 3333 LenP2D= 11769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.01548 0.01865 0.01960 0.02038 0.02089 0.02098 0.02119 0.02126 0.02133 0.02260 0.03339 0.03866 0.07276 0.07398 0.12900 0.15993 0.15997 0.16000 0.16005 0.16119 0.16269 0.17981 0.22497 0.22748 0.23976 0.24989 0.25008 0.25552 0.28887 0.32811 0.33588 0.33721 0.33950 0.34627 0.34742 0.34789 0.34865 0.35266 0.41735 0.43593 0.44191 0.45820 0.46413 0.48725 0.49780 0.54059 0.99028 RFO step: Lambda=-1.38488357D-07. 1 2 3 0.00199935 0.00000482 0.00000000 0.00000466 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3.44652 2.72613 2.65013 2.34362 2.67982 2.68111 2.86094 2.65949 2.65921 2.06771 2.66677 2.06692 2.08297 2.08921 2.08856 2.66007 2.06531 2.08971 2.09915 2.03874 2.13518 2.10926 2.11109 2.02590 2.14341 2.10130 2.08629 2.09559 2.08948 2.08463 2.10907 1.93721 1.92920 1.94417 1.88931 1.88896 1.87276 2.07458 2.07563 2.13295 2.06038 2.11111 2.11170 2.20797 1.86898 2.20623 1.19253 -2.02697 -0.01128 3.13107 -3.14069 3.07291 0.01459 -0.06321 -3.12153 -0.00286 3.14121 3.13335 -0.00577 2.88013 -1.30645 0.77393 -0.25578 1.84083 -2.36197 -3.07731 0.06211 -0.01521 3.12421 3.14080 -0.00827 -0.00328 3.13084 0.00361 -3.13804 -3.13578 0.00576 -3.14120 0.00044 0.00787 -3.13367 0.00000 -0.00016 0.00015 0.00014 0.00004 -0.00004 0.00004 0.00002 0.00000 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 -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 -0.00001 -0.00001 -0.00001 -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 -0.00019 -0.00018 0.00027 0.00017 0.00006 -0.00002 0.00009 0.00000 0.00000 0.00006 -0.00010 -0.00001 0.00002 -0.00002 -0.00005 0.00009 0.00004 -0.00001 -0.00024 0.00003 0.00006 -0.00009 -0.00005 0.00027 -0.00020 0.00026 -0.00012 -0.00014 0.00007 -0.00001 -0.00005 -0.00010 0.00003 -0.00001 0.00005 0.00012 -0.00010 0.00022 0.00020 -0.00042 0.00026 -0.00008 -0.00017 -0.00006 -0.00005 0.00011 -0.00009 0.00022 0.00040 0.00044 0.00005 0.00051 0.00016 0.00025 -0.00010 -0.00005 0.00001 0.00021 0.00026 -0.00421 -0.00420 -0.00430 -0.00448 -0.00447 -0.00457 -0.00055 -0.00032 -0.00023 0.00000 -0.00004 0.00001 -0.00009 -0.00005 0.00018 0.00017 -0.00006 -0.00007 -0.00003 -0.00002 -0.00007 -0.00006 0.00002 -0.00018 0.00013 -0.00002 0.00004 -0.00006 0.00005 0.00006 0.00001 0.00002 -0.00005 0.00004 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00005 0.00008 -0.00013 0.00009 -0.00006 -0.00004 -0.00011 -0.00002 0.00013 0.00005 0.00004 -0.00009 -0.00004 -0.00010 0.00000 0.00008 -0.00001 0.00008 -0.00007 -0.00008 0.00015 -0.00011 -0.00003 0.00014 -0.00005 0.00007 -0.00002 -0.00077 -0.00081 0.00001 -0.00007 -0.00010 -0.00013 -0.00009 0.00005 0.00009 0.00000 0.00007 -0.00018 -0.00011 -0.00127 -0.00126 -0.00123 -0.00108 -0.00107 -0.00104 0.00033 -0.00004 0.00030 -0.00007 0.00004 -0.00011 -0.00003 -0.00018 -0.00039 -0.00025 -0.00002 0.00012 0.00016 0.00002 0.00030 0.00017 -0.00017 -0.00036 0.00040 0.00015 0.00010 -0.00009 0.00014 0.00006 0.00001 0.00007 -0.00015 0.00003 0.00002 0.00001 -0.00005 0.00010 0.00005 -0.00004 -0.00024 0.00009 0.00014 -0.00023 0.00004 0.00021 -0.00024 0.00015 -0.00014 -0.00001 0.00012 0.00002 -0.00014 -0.00014 -0.00007 -0.00001 0.00013 0.00012 -0.00002 0.00014 0.00012 -0.00027 0.00014 -0.00011 -0.00003 -0.00011 0.00002 0.00009 -0.00086 -0.00060 0.00041 0.00037 -0.00005 0.00038 0.00007 0.00030 -0.00001 -0.00005 0.00007 0.00002 0.00015 -0.00548 -0.00546 -0.00553 -0.00556 -0.00554 -0.00561 -0.00022 -0.00035 0.00006 -0.00007 0.00000 -0.00010 -0.00012 -0.00023 -0.00021 -0.00008 -0.00008 0.00005 0.00013 0.00000 0.00023 0.00010 3.44635 2.72577 2.65053 2.34376 2.67992 2.68103 2.86107 2.65955 2.65922 2.06779 2.66661 2.06695 2.08299 2.08922 2.08851 2.66017 2.06536 2.08967 2.09891 2.03883 2.13532 2.10903 2.11113 2.02611 2.14317 2.10145 2.08615 2.09558 2.08959 2.08465 2.10894 1.93707 1.92913 1.94416 1.88943 1.88907 1.87274 2.07473 2.07575 2.13269 2.06052 2.11100 2.11166 2.20786 1.86900 2.20633 1.19167 -2.02757 -0.01088 3.13143 -3.14074 3.07328 0.01466 -0.06291 -3.12154 -0.00291 3.14128 3.13337 -0.00562 2.87464 -1.31191 0.76840 -0.26134 1.83529 -2.36758 -3.07753 0.06176 -0.01515 3.12414 3.14080 -0.00837 -0.00340 3.13061 0.00340 -3.13812 -3.13586 0.00581 -3.14107 0.00045 0.00810 -3.13356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000033 0.009407 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966621e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 11 9 5 11 11 5 6 8 7 9 12 10 13 14 15 16 10 17 18 1.8238 1.4426 1.4024 1.2402 1.4181 1.4188 1.5139 1.4073 1.4072 1.0942 1.4112 1.0938 1.1023 1.1056 1.1052 1.4076 1.0929 1.1058 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 5 5 5 6 2 2 4 4 4 9 5 5 10 4 4 4 14 14 15 1 1 6 7 7 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 6 8 8 4 7 7 9 12 12 10 13 13 14 15 16 15 16 16 6 10 10 9 17 17 3 18 18 120.2724 116.811 122.3367 120.8515 120.9565 116.0758 122.8083 120.3954 119.5358 120.0686 119.7182 119.4406 120.8411 110.9937 110.535 111.3929 108.2492 108.2291 107.3012 118.8649 118.9246 122.2091 118.0511 120.9577 120.9913 126.5075 107.0846 126.4079 -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 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 11 11 5 5 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 4 4 4 4 12 12 5 5 13 13 1 1 6 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 4 7 3 18 2 2 7 2 7 9 12 9 12 14 15 16 14 15 16 10 13 10 13 1 10 1 10 9 17 9 17 7 17 7 68.327 -116.1369 -0.6466 179.3968 -179.9485 176.0647 0.8359 -3.6217 -178.8505 -0.1637 179.9781 179.5277 -0.3305 165.019 -74.8541 44.343 -14.6549 105.4719 -135.3309 -176.3166 3.5589 -0.8714 179.0042 179.9547 -0.4737 -0.1879 179.3838 0.2069 -179.7962 -179.6669 0.3301 -179.9776 0.0254 0.451 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.864259 0.000000 6.659076 2.281048 0.000000 3.999228 2.458652 3.165897 0.000000 4.464079 1.406042 2.797133 1.409348 0.000000 2.691134 3.707303 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97428 1.01007 1.08662 0.92536 1.78360 1.80351 1.80195 0.22825 0.22690 0.22762 0.68680 0.93713 0.91079 0.53287 0.95189 0.95536 1.13229 0.85937 0.94622 0.87605 1.00304 1.25816 1.20094 0.14389 0.45851 0.38158 1.13249 0.85919 0.97854 0.83519 1.30420 1.01095 1.08692 0.41231 0.34026 0.21815 1.17436 0.81395 0.76139 0.34183 0.92072 0.90473 0.77523 -0.13873 -0.15175 0.18592 1.17437 0.81391 0.76850 0.33758 0.74276 0.96042 0.85800 -0.00984 -0.03737 0.18034 1.17434 0.81400 0.75036 0.53174 0.91364 0.92901 0.79344 0.06923 0.16504 0.23027 1.17435 0.81406 0.75508 0.52619 0.92361 0.93130 0.77920 0.04681 0.14523 0.23912 1.17413 0.81431 0.72125 0.73731 0.92701 0.89106 0.94065 0.22260 0.17744 0.23024 1.17438 0.81397 0.75532 0.60436 0.79539 0.96336 0.83999 -0.05641 0.02213 0.23790 1.17434 0.81410 0.75203 0.50895 0.92477 0.92157 0.78759 0.04333 0.06252 0.21602 1.17459 0.81408 0.81747 0.35161 0.90204 0.74639 0.84729 0.13980 0.12619 0.10169 0.51344 0.22173 0.51263 0.22769 0.51280 0.25404 0.50296 0.21831 0.50937 0.25588 0.51323 0.22665 0.51167 0.27540 -1.2609 0.0456 -1.4414 1.9156 -71.1825 -61.5597 -76.9400 -0.4596 4.3582 -0.3955 -1.2884 8.3344 -7.0459 -0.4596 4.3582 -0.3955 -119.1801 17.5590 -4.8699 -21.5730 12.6290 -16.9695 -17.0432 4.5858 -1.9646 -4.4239 -2178.5790 -503.0208 -188.7207 -66.4605 59.3342 -41.9309 20.5316 17.7289 35.6121 -443.5605 -440.0336 -125.0641 14.3984 1.1105 -14.8873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.033894 0.000000 6.799245 2.360972 0.000000 4.122018 2.489326 3.252867 0.000000 4.594675 1.442606 2.878269 1.418100 0.000000 2.790054 3.755009 4.433625 1.418785 2.416394 0.000000 4.098519 2.417962 3.868248 2.480792 1.407342 2.821871 0.000000 5.333944 2.971318 3.192284 1.513943 2.569003 2.551075 3.873450 0.000000 1.823818 4.210369 5.112597 2.452235 2.770894 1.407192 2.416865 3.843054 0.000000 2.791269 3.723424 4.910730 2.875543 2.437449 2.464402 1.411191 4.389425 1.407649 0.000000 6.908302 1.402388 1.240188 3.185382 2.467293 4.509234 3.475127 3.229417 5.114176 4.727578 0.000000 2.909467 4.655993 5.090547 2.177332 3.415642 1.094187 3.915917 2.756583 2.172639 3.448424 5.287899 0.000000 4.974907 2.602717 4.154089 3.458367 2.165672 3.915273 1.093767 4.734216 3.419905 2.184120 3.600480 5.009391 0.000000 5.261105 4.028449 4.205423 2.168575 3.462921 2.658563 4.638712 1.102260 4.056776 4.890105 4.326115 2.416689 5.589233 0.000000 5.895551 3.181792 2.551760 2.165300 2.989379 3.184589 4.297986 1.105561 4.416770 4.894837 2.954629 3.365638 5.079895 1.788984 0.000000 6.116889 2.755081 3.377438 2.175820 2.808900 3.364463 4.168561 1.105217 4.548008 4.898833 3.068677 3.657153 4.876730 1.788479 1.780599 0.000000 2.927731 4.600870 5.801829 3.968415 3.434798 3.453573 2.184644 5.482266 2.181800 1.092915 5.603177 4.347349 2.534128 5.960493 5.969335 5.972238 0.000000 7.915286 2.025029 2.094969 4.148419 3.365686 5.511482 4.282828 4.043318 6.101857 5.620214 1.105827 6.284786 4.208054 5.115871 3.792717 3.626375 6.440359 0.000000 2.2434015 0.5013211 0.4453003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 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 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= 3570 NPrTT= 18017 LenC2= 3323 LenP2D= 11681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.653439702501 -918.616024141360 0.037415561141 -918.774005981673 -0.157981840312 -918.795593215879 -0.021587234206 -918.871675402674 -0.076082186795 -918.873643634946 -0.001968232272 -918.874093715858 -0.000450080912 -918.874188848931 -0.000095133073 -918.874192878131 -0.000004029201 -918.874221811384 -0.000028933252 -918.874221912232 -0.000000100848 -918.874221895864 0.000000016368 -918.874222082287 -0.000000186423 -918.874222098285 -0.000000015999 -918.874222099601 -0.000000001316 -918.874222099697 -0.000000000096 -918.874222099700 -0.000000000003 -918.874222099706 -0.000000000006 -918.874222100 18 9.160984103335e+02 -3.471568783590e+03 9.831213890786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.96078249e-01 1.79525790e-02 -5.67098777e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045770981 -0.003059771 0.006726732 -0.007624421 0.005608609 -0.020204425 -0.001295492 -0.019865469 0.063288559 -0.000388262 0.001669664 -0.000040828 0.006965942 0.002888368 0.000558674 -0.000735110 -0.002309876 0.000700550 -0.001204723 0.001400488 -0.001333687 -0.008886294 -0.011958488 0.003741595 -0.021867687 0.002036865 -0.003226240 0.002672454 0.007734154 -0.000127383 -0.003164227 0.015682861 -0.047249225 0.000790542 -0.001986548 0.000267466 -0.001652241 0.001817332 -0.001022548 0.004030141 -0.001187142 -0.000515267 -0.000653891 -0.000115243 -0.000854573 -0.003519176 0.000098976 -0.002608587 0.002020421 0.001589981 0.000111280 -0.011258957 -0.000044762 0.001787907 0.063288559 0.014005014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.884453879205 -918.884471080346 -0.000017201142 -918.884469982023 0.000001098323 -918.884471169835 -0.000001187812 -918.884471202057 -0.000000032222 -918.884471205196 -0.000000003139 -918.884471205268 -0.000000000072 -918.884471205268 0.000000000000 -918.884471205273 -0.000000000005 -918.884471205 9 9.154200668972e+02 -3.445861157735e+03 9.706778263114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -100.708525 -18.834942 -18.789668 -10.047530 -9.984341 -9.977033 -9.945301 -9.932916 -9.932292 -9.930347 -9.905694 -9.187537 -7.013338 -6.999550 -6.999204 -1.033141 -0.964459 -0.821249 -0.775208 -0.723370 -0.692350 -0.648382 -0.605526 -0.571483 -0.529514 -0.489959 -0.461744 -0.448684 -0.426798 -0.412042 -0.399786 -0.393075 -0.390633 -0.369089 -0.356149 -0.349171 -0.338193 -0.333424 -0.295783 -0.284866 -0.274276 -0.255140 -0.244194 -0.224833 -0.077532 -0.058768 -0.053321 -0.021105 0.047704 0.072936 0.096256 0.100530 0.119912 0.125101 0.140265 0.149110 0.156230 0.169480 0.173937 0.180779 0.203138 0.214244 0.232597 0.245364 0.264070 0.268093 0.285724 0.298547 0.311485 0.334343 0.343632 0.350411 0.357772 0.360853 0.371636 0.388951 0.391407 0.398052 0.409704 0.419823 0.435446 0.458375 0.481581 0.500052 0.507736 0.542227 0.576055 0.604863 0.608611 0.622595 0.641582 0.680109 0.689874 0.695268 0.724856 0.761947 0.786672 0.796609 0.856329 0.868643 0.900869 0.906853 0.937850 0.947103 0.994298 1.002055 1.046800 1.093428 1.120138 1.130912 1.153185 1.169544 1.264462 1.281184 1.404278 1.579925 1.711399 5.870001 5.901882 5.904563 8.799055 22.252380 22.357097 22.489842 22.561446 22.610696 22.632482 22.666430 22.759855 41.460903 41.507950 217.700554 137.016893 29.115250 29.117281 15.957472 15.956136 15.956530 15.955647 15.954467 15.955093 15.954182 15.955624 21.398089 20.479028 20.497568 20.497601 2.529585 2.826211 1.829128 2.335738 1.588589 2.104233 1.552497 1.926237 1.453599 1.605425 1.466431 1.398621 1.725887 2.095697 1.588314 1.651513 1.120018 1.331171 1.608578 1.544554 1.342425 1.529454 1.795202 2.057009 2.194544 2.391908 2.367135 1.201334 1.782135 2.142423 1.454706 1.740373 2.661231 2.308515 1.824542 1.508324 1.365432 1.546766 1.135746 1.279176 1.201595 1.258332 1.361207 1.411826 1.346308 1.203849 1.951377 1.388553 1.415383 1.548038 1.411510 1.315177 1.485234 1.260174 1.748334 1.884906 1.581244 1.828744 2.126027 1.561588 1.947949 1.754904 2.140780 1.880646 2.338364 1.726542 2.435162 2.169006 2.109006 2.324670 2.429539 2.449319 3.243186 2.350852 2.551099 3.033585 2.905526 2.780632 2.514967 2.600539 2.656267 2.741874 2.707950 2.784693 2.774764 2.828277 2.960919 2.913485 2.967263 3.000203 2.910211 3.155458 3.061222 2.776193 2.702865 2.835231 2.897453 2.698037 2.673907 2.983954 5.007174 5.270441 16.518926 16.519335 16.575277 34.859118 57.407483 57.396380 57.407748 57.408043 57.400476 57.392183 57.392882 57.383913 105.847448 105.846121 561.916782 9.154200668972D+02 PT624.700S 2017-09-18T21:12:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.010862 -0.260052 -0.178193 0.412337 0.211333 -0.371075 -0.334945 -0.835999 -0.150387 -0.205229 -0.021144 0.264830 0.259682 0.233168 0.278726 0.234754 0.260126 0.212930 0.00000 -9.97703 -9.94530 -9.93292 -9.93229 -9.93035 -9.90569 -9.18754 -7.01334 -6.99955 -6.99920 -1.03314 -0.96446 -0.82125 -0.77521 -0.72337 -0.69235 -0.64838 -0.60553 -0.57148 -0.52951 -0.48996 -0.46174 -0.44868 -0.42680 -0.41204 -0.39979 -0.39307 -0.39063 -0.36909 -0.35615 -0.34917 -0.33819 -0.33342 -0.29578 -0.28487 -0.27428 -0.25514 -0.24419 -0.22483 -0.07753 -0.05877 -0.05332 -0.02111 0.04770 0.07294 0.09626 0.10053 0.11991 0.12510 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.70852 -18.83494 -18.78967 -10.04753 -9.98434 -9.97703 -9.94530 -9.93292 -9.93229 -9.93035 -9.90569 -9.18754 -7.01334 -6.99955 -6.99920 -1.03314 -0.96446 -0.82125 -0.77521 -0.72337 -0.69235 -0.64838 -0.60553 -0.57148 -0.52951 -0.48996 -0.46174 -0.44868 -0.42680 -0.41204 -0.39979 -0.39307 -0.39063 -0.36909 -0.35615 -0.34917 -0.33819 -0.33342 -0.29578 -0.28487 -0.27428 -0.25514 -0.24419 -0.22483 -0.07753 -0.05877 -0.05332 -0.02111 0.04770 0.07294 0.09626 0.10053 0.11991 0.12510 0.14027 0.14911 0.15623 0.16948 0.17394 0.18078 0.20314 0.21424 0.23260 0.24536 0.26407 0.26809 0.28572 0.29855 0.31149 0.33434 0.34363 0.35041 0.35777 0.36085 0.37164 0.38895 0.39141 0.39805 0.40970 0.41982 0.43545 0.45837 0.48158 0.50005 0.50774 0.54223 0.57605 0.60486 0.60861 0.62260 0.64158 0.68011 0.68987 0.69527 0.72486 0.76195 0.78667 0.79661 0.85633 0.86864 0.90087 0.90685 0.93785 0.94710 0.99430 1.00206 1.04680 1.09343 1.12014 1.13091 1.15318 1.16954 1.26446 1.28118 1.40428 1.57992 1.71140 5.87000 5.90188 5.90456 8.79905 22.25238 22.35710 22.48984 22.56145 22.61070 22.63248 22.66643 22.75985 41.46090 41.50795 217.70055 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00134 0.00000 0.00000 0.00002 -0.00005 0.01593 0.02487 0.00528 0.01588 0.00246 -0.00901 -0.00016 -0.00605 0.00151 -0.00370 0.00714 -0.00442 0.00193 0.00146 0.00161 0.00086 0.00374 0.00043 -0.00110 -0.00071 -0.00132 -0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00001 -0.00006 0.00003 -0.00001 -0.01032 -0.00219 0.00120 -0.00110 -0.00090 0.00054 -0.00196 0.00127 -0.00181 -0.00265 -0.00166 0.00441 -0.00037 -0.00040 -0.00452 -0.00476 -0.00346 -0.00092 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-0.02170 0.03647 -0.03077 -0.00566 0.03570 -0.01124 0.57157 0.14280 -0.54073 -0.41681 0.56970 -0.08801 0.27036 -0.27074 -0.19762 -0.32516 -0.70830 0.09065 -0.12457 -0.63993 0.77910 0.09992 0.31991 0.50133 -0.69803 0.33437 1.90126 -0.07968 0.41992 0.24537 0.02269 0.03682 0.48506 0.45939 -0.54396 -0.64467 -1.25316 0.42853 -0.11371 -0.17909 0.03620 -0.46556 0.00576 0.22825 0.69574 -0.02878 -0.23245 -0.51055 -0.41177 -0.00714 0.12878 -0.11438 -0.06752 0.19588 -0.42345 0.65526 0.00184 -0.59820 1.41646 -0.79455 1.49958 -0.80604 0.31812 -1.09782 0.78891 -0.15746 -1.80437 0.53453 -1.21221 0.56415 -0.31407 -0.19891 0.11281 -1.43685 -0.74317 -0.01728 0.00553 0.01905 -0.00708 -0.09778 -0.07652 0.03848 0.03255 -0.00475 0.03180 0.01489 0.02243 -0.10043 -0.04356 -0.00121 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97460 1.01039 1.08826 0.92857 1.78235 1.80324 1.80193 0.22889 0.22725 0.22789 0.66379 0.92981 0.90728 0.57480 0.96844 0.96889 1.13238 0.85930 0.95094 0.89101 0.99199 1.25439 1.18104 0.16658 0.46224 0.37637 1.13257 0.85913 0.98135 0.85757 1.30622 0.99987 1.05981 0.42307 0.35686 0.22450 1.17441 0.81397 0.76012 0.37477 0.90812 0.89817 0.77035 -0.12565 -0.14831 0.18769 1.17443 0.81392 0.76725 0.36962 0.72889 0.95353 0.85212 -0.01269 -0.04437 0.18469 1.17437 0.81403 0.75149 0.54271 0.90373 0.92835 0.78941 0.05707 0.16073 0.23289 1.17437 0.81408 0.75491 0.53503 0.91325 0.92783 0.77985 0.04585 0.14145 0.24012 1.17417 0.81432 0.72157 0.74020 0.92249 0.87886 0.93989 0.21665 0.17220 0.22938 1.17451 0.81398 0.75126 0.64409 0.75377 0.95079 0.82814 -0.03887 -0.00790 0.23310 1.17437 0.81413 0.75309 0.52368 0.91487 0.92062 0.78358 0.04702 0.06505 0.21532 1.17468 0.81412 0.81777 0.36941 0.89359 0.72405 0.83361 0.14800 0.14159 0.08941 0.51124 0.22589 0.51022 0.23243 0.51083 0.25903 0.50360 0.22234 0.50679 0.25798 0.51074 0.22720 0.50613 0.28105 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.054229 -0.266253 -0.200955 0.386347 0.212608 -0.354765 -0.326745 -0.809711 -0.102884 -0.211721 -0.006232 0.262878 0.257346 0.230139 0.274060 0.235226 0.262064 0.212825 0.00000 -5.39736680e-01 -1.71008944e-02 -6.54156996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3719 -0.0435 -1.6627 2.1560 -72.5824 -61.2160 -77.7802 0.0320 4.4373 -0.7943 -2.0562 9.3102 -7.2540 0.0320 4.4373 -0.7943 -127.7648 16.1891 -8.9350 -22.1623 11.4683 -19.2685 -16.8570 3.8847 -3.4825 -3.9964 -2281.5684 -508.6788 -207.5578 -60.5381 50.8043 -38.2120 18.3102 10.0229 33.6239 -459.8576 -465.5337 -128.4152 11.9676 -2.5221 -12.9723 0 -918.8844712 4.664E-9 6.433E-5 -1.5287587,6.9219131,-5.3931543,0.023824,3.2989925,-0.5905784 C01 [X(C8H7Cl1O2)] -0.5397367 -0.0171009 -0.654157 @ -0.000002722 -0.000001254 -0.000003094 0.000258479 0.000027970 -0.000049653 0.000038609 -0.000036500 0.000134435 0.000082699 0.000025827 0.000012929 -0.000230376 0.000040851 -0.000076146 -0.000061649 0.000034409 -0.000002796 0.000093183 -0.000030869 0.000026070 -0.000032751 -0.000072431 0.000017261 0.000059759 -0.000026179 0.000015778 -0.000087868 0.000003054 -0.000019241 -0.000160694 0.000001953 -0.000038395 0.000000478 -0.000020747 -0.000004223 0.000003659 0.000014598 0.000001729 0.000015837 0.000009446 -0.000019878 0.000012571 -0.000000199 -0.000004302 -0.000005111 0.000017587 0.000001589 0.000001064 0.000014299 -0.000000046 0.000014834 -0.000001814 0.000007982 163.5374 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000181980 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15751.inp" -scrdir="/scratch/" chk=000181980-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 000181980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000072 0.022706 0.006141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.8787814137 132 304 132 44 44 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 0 163.5374 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.033895 0.000000 6.799244 2.360972 0.000000 4.122017 2.489326 3.252867 0.000000 4.594675 1.442606 2.878269 1.418100 0.000000 2.790054 3.755009 4.433625 1.418784 2.416394 0.000000 4.098519 2.417963 3.868248 2.480792 1.407342 2.821871 0.000000 5.333944 2.971318 3.192284 1.513943 2.569004 2.551074 3.873451 0.000000 1.823818 4.210369 5.112596 2.452234 2.770894 1.407192 2.416866 3.843053 0.000000 2.791269 3.723424 4.910730 2.875542 2.437449 2.464403 1.411191 4.389425 1.407650 0.000000 6.908302 1.402388 1.240189 3.185382 2.467293 4.509234 3.475127 3.229417 5.114176 4.727578 0.000000 2.909468 4.655993 5.090547 2.177332 3.415642 1.094187 3.915918 2.756582 2.172639 3.448425 5.287899 0.000000 4.974907 2.602717 4.154089 3.458366 2.165672 3.915273 1.093767 4.734216 3.419905 2.184120 3.600479 5.009391 0.000000 5.261105 4.028450 4.205422 2.168576 3.462922 2.658562 4.638712 1.102260 4.056776 4.890106 4.326116 2.416689 5.589233 0.000000 5.895550 3.181792 2.551760 2.165300 2.989379 3.184588 4.297986 1.105561 4.416769 4.894836 2.954629 3.365637 5.079895 1.788983 0.000000 6.116888 2.755081 3.377438 2.175820 2.808900 3.364462 4.168560 1.105217 4.548007 4.898832 3.068677 3.657152 4.876729 1.788479 1.780599 0.000000 2.927732 4.600870 5.801829 3.968415 3.434799 3.453574 2.184644 5.482266 2.181800 1.092915 5.603177 4.347350 2.534128 5.960493 5.969335 5.972237 0.000000 7.915286 2.025028 2.094970 4.148419 3.365685 5.511481 4.282828 4.043318 6.101856 5.620214 1.105827 6.284786 4.208054 5.115871 3.792717 3.626375 6.440359 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:8,10,7,6,11,4,9,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s6;s7;s8;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.2434011 0.5013211 0.4453003 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= 3570 NPrTT= 18017 LenC2= 3323 LenP2D= 11681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.671340420723 -918.588145778818 0.083194641905 -918.772444021226 -0.184298242408 -918.770049393163 0.002394628063 -918.857489896990 -0.087440503827 -918.883602365368 -0.026112468379 -918.884090305777 -0.000487940409 -918.884374956562 -0.000284650785 -918.884390674167 -0.000015717605 -918.884391708855 -0.000001034688 -918.884469003958 -0.000077295102 -918.884469098253 -0.000000094296 -918.884469023333 0.000000074920 -918.884469254243 -0.000000230910 -918.884469277765 -0.000000023522 -918.884469278332 -0.000000000566 -918.884469278345 -0.000000000013 -918.884469278338 0.000000000007 -918.884469278 18 9.154198527866e+02 -3.445860685696e+03 9.706775822178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 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. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 2.54D+02 8.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 5.30D+01 1.53D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 5.91D-01 1.50D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 6.88D-04 3.55D-03. 41 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.11D-07 2.78D-05. 8 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.08D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.32D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.093 1.214 96.354 -4.574 2.926 54.994 252.331 -0.286 188.854 -13.237 17.374 105.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.900S 2017-09-18T21:14:22.000+02:00 -100.70854 -18.83494 -18.78967 -10.04753 -9.98435 -9.97704 -9.94530 -9.93292 -9.93230 -9.93035 -9.90570 -9.18755 -7.01335 -6.99956 -6.99921 -1.03314 -0.96446 -0.82125 -0.77521 -0.72337 -0.69235 -0.64838 -0.60553 -0.57148 -0.52952 -0.48996 -0.46175 -0.44869 -0.42680 -0.41204 -0.39979 -0.39308 -0.39063 -0.36909 -0.35615 -0.34918 -0.33819 -0.33343 -0.29579 -0.28487 -0.27427 -0.25514 -0.24419 -0.22483 -0.07753 -0.05877 -0.05332 -0.02111 0.04770 0.07293 0.09625 0.10053 0.11991 0.12509 0.14026 0.14910 0.15623 0.16947 0.17393 0.18077 0.20313 0.21425 0.23259 0.24536 0.26405 0.26808 0.28570 0.29856 0.31145 0.33435 0.34364 0.35041 0.35776 0.36084 0.37161 0.38894 0.39137 0.39799 0.40965 0.41980 0.43545 0.45837 0.48156 0.50006 0.50773 0.54223 0.57602 0.60485 0.60859 0.62261 0.64156 0.68010 0.68986 0.69527 0.72488 0.76191 0.78666 0.79661 0.85632 0.86864 0.90087 0.90685 0.93786 0.94711 0.99429 1.00204 1.04676 1.09340 1.12014 1.13090 1.15320 1.16954 1.26445 1.28118 1.40427 1.57993 1.71138 5.87000 5.90187 5.90455 8.79903 22.25238 22.35710 22.48984 22.56144 22.61070 22.63248 22.66643 22.75985 41.46090 41.50795 217.70054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.054246 -0.266228 -0.200908 0.386431 0.212701 -0.354827 -0.326884 -0.809852 -0.102850 -0.211722 -0.006314 0.262889 0.257361 0.230168 0.274119 0.235279 0.262053 0.212831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.054246 -0.266228 -0.200908 0.386431 0.212701 -0.091938 -0.069523 -0.070286 -0.102850 0.050331 0.206517 0.00000 5.39507649e-01 -1.18445828e-01 -6.43858115e-01 1.45093212e+02 1.21423924e+00 9.63539189e+01 -4.57415209e+00 2.92587694e+00 5.49938028e+01 -7.6121 -2.9993 0.0003 0.0009 0.0026 8.8640 54.8743 80.7859 149.6779 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 54.8717 80.7768 149.6766 168.3245 196.5503 199.3962 233.8626 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