Gaussian 09 GINC-KIMIK2121 CBGUSER 000145600 EM64L-G09RevD.01 21-Jul-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 173.52410639999994 0 1 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27570.inp" -scrdir="/scratch/" chk=000145600.chk nprocshared=8 mem=21GB #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 000145600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 19 16 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 7 7 8 9 10 11 8 9 11 6 7 11 9 12 8 13 10 10 14 1.7728 1.3395 1.3394 1.2489 1.3948 1.3949 1.4543 1.3949 1.0851 1.3948 1.0866 1.3948 1.3949 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 5 5 8 2 2 7 3 3 6 8 8 9 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 11 11 9 12 12 8 13 13 7 10 10 6 10 10 9 14 14 4 5 5 120.0075 120.0032 119.9893 119.9981 122.761 117.2409 119.994 121.5865 118.4195 120.0093 119.9885 120.0022 120.004 120.0016 119.9944 120.0038 120.0048 119.9914 119.6891 121.2944 119.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 2 2 7 7 3 3 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 12 9 12 8 13 8 13 1 4 1 4 3 10 3 10 2 10 2 10 9 14 9 14 8 14 8 14 0.0047 179.9877 -179.9541 0.0289 0.0047 -179.9829 179.9636 -0.024 -0.0724 -179.995 179.9688 0.0462 179.9899 -0.0047 0.006 -179.9886 -179.9753 -0.0142 0.0127 179.9738 179.9753 -0.0206 0.0142 -179.9817 -179.9994 -0.0035 -0.0047 179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2683 LenP2D= 9595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.99D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01918 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07406 0.11462 0.15281 0.16004 0.16082 0.19981 0.23551 0.23636 0.24393 0.25000 0.25006 0.25518 0.26149 0.35210 0.35347 0.35799 0.37761 0.42419 0.42571 0.45689 0.46451 0.46492 0.48346 0.54171 0.57366 0.86719 RFO step: Lambda=-7.38240292D-05 EMin= 1.37100162D-02 1 2 3 0.00320819 0.00000969 0.00000000 0.00000643 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.59728 2.65500 2.65496 2.32056 2.67802 2.69179 2.81818 2.64981 2.06231 2.64569 2.06477 2.65821 2.65568 2.06359 2.10835 2.14893 2.02591 2.05623 2.11671 2.11025 2.05968 2.10690 2.11660 2.07108 2.05836 2.15374 2.06687 2.05722 2.15909 2.02927 2.12728 2.12664 2.07438 1.99358 2.21520 -0.00012 3.14147 3.14152 -0.00007 0.00017 -3.14150 -3.14146 0.00005 0.00391 3.13719 -3.13763 -0.00436 3.14158 0.00001 -0.00001 -3.14158 -3.14155 -0.00013 0.00012 3.14154 3.14146 -0.00010 0.00003 -3.14152 -3.14154 0.00002 0.00003 3.14159 0.00050 -0.00249 -0.00236 0.00183 -0.00014 -0.00062 -0.00170 0.00053 0.00045 0.00040 0.00031 0.00029 0.00014 0.00038 0.00007 -0.00091 0.00084 0.00037 0.00002 -0.00039 0.00020 0.00017 -0.00037 0.00011 0.00033 -0.00044 0.00030 0.00043 -0.00073 0.00053 -0.00025 -0.00028 0.00009 -0.00006 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00029 0.00031 -0.00030 0.00031 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 -0.00632 -0.00605 0.00250 -0.00130 -0.00223 -0.00581 0.00075 0.00074 0.00053 0.00040 0.00016 -0.00026 0.00060 -0.00051 -0.00442 0.00493 0.00240 0.00098 -0.00338 0.00148 0.00177 -0.00324 0.00095 0.00200 -0.00295 0.00175 0.00237 -0.00412 0.00371 -0.00166 -0.00205 -0.00053 0.00238 -0.00178 0.00010 0.00011 0.00008 0.00009 -0.00016 -0.00008 -0.00015 -0.00007 -0.00418 0.00448 -0.00419 0.00447 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00014 -0.00015 0.00005 0.00016 0.00012 -0.00005 -0.00009 -0.00005 -0.00001 -0.00002 0.00002 -0.00063 -0.00632 -0.00605 0.00250 -0.00130 -0.00223 -0.00581 0.00075 0.00074 0.00053 0.00040 0.00016 -0.00026 0.00060 -0.00052 -0.00442 0.00493 0.00240 0.00098 -0.00338 0.00148 0.00177 -0.00324 0.00095 0.00200 -0.00295 0.00175 0.00237 -0.00412 0.00371 -0.00166 -0.00205 -0.00054 0.00236 -0.00179 0.00010 0.00011 0.00008 0.00009 -0.00016 -0.00008 -0.00015 -0.00007 -0.00418 0.00448 -0.00420 0.00447 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00014 -0.00015 0.00005 0.00016 0.00012 -0.00005 -0.00009 -0.00005 -0.00001 -0.00002 0.00002 3.59665 2.64869 2.64891 2.32305 2.67672 2.68956 2.81237 2.65057 2.06305 2.64622 2.06517 2.65837 2.65542 2.06419 2.10783 2.14451 2.03084 2.05863 2.11769 2.10686 2.06116 2.10867 2.11336 2.07203 2.06036 2.15079 2.06862 2.05959 2.15497 2.03298 2.12561 2.12459 2.07384 1.99594 2.21341 -0.00002 3.14158 -3.14158 0.00002 0.00001 -3.14158 3.14158 -0.00001 -0.00027 -3.14151 3.14136 0.00011 -3.14158 0.00001 0.00000 -3.14159 3.14156 0.00000 -0.00003 -3.14159 -3.14157 0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002493 0.000612 0.008839 0.003209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.692529e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 7 7 8 9 10 11 8 9 11 6 7 11 9 12 8 13 10 10 14 1.9036 1.405 1.4049 1.228 1.4171 1.4244 1.4913 1.4022 1.0913 1.4 1.0926 1.4067 1.4053 1.092 -DE/DX = 0.0005|-DE/DX = -0.0025|-DE/DX = -0.0024|-DE/DX = 0.0018|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0017|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 5 5 9 5 5 8 2 2 7 3 3 6 8 8 9 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 11 11 9 12 12 8 13 13 7 10 10 6 10 10 9 14 14 4 5 5 120.7995 123.1244 116.076 117.8134 121.2784 120.9082 118.0112 120.7165 121.2723 118.6644 117.9353 123.4002 118.4228 117.8702 123.7069 116.2687 121.8839 121.8473 118.8531 114.2236 126.9216 -DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 2 2 7 7 3 3 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 9 12 9 12 8 13 8 13 1 4 1 4 3 10 3 10 2 10 2 10 9 14 9 14 8 14 8 -0.0067 179.9932 -180.004 -0.0042 0.01 -179.9946 180.0076 0.003 0.2243 -180.2521 180.2268 -0.2495 -180.0008 0.0007 -0.0007 -179.9992 180.0022 -0.0077 0.0068 -180.0031 -180.0079 -0.0058 0.002 180.0041 -179.9969 0.0011 0.0017 -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 = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 0 173.52410639999994 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; 0.000000 6.439509 0.000000 5.207648 4.735823 0.000000 2.626004 4.987933 5.935023 0.000000 2.817095 3.638203 3.638054 2.331670 0.000000 3.087872 4.129214 2.368181 3.590832 1.394776 0.000000 4.105410 2.368219 4.129200 2.759745 1.394933 2.416050 0.000000 5.231755 1.339455 3.638136 4.153743 2.415919 2.789759 1.394814 0.000000 4.478031 3.638123 1.339383 4.746819 2.415919 1.394913 2.789817 2.416041 0.000000 5.382430 2.367974 2.368170 4.971038 2.789610 2.416010 2.415919 1.394818 1.394933 0.000000 1.772801 4.835737 4.835737 1.248927 1.454260 2.467556 2.467518 3.746507 3.746629 4.243869 0.000000 2.658639 5.213291 2.568784 3.971245 2.181911 1.085074 3.417067 3.873929 2.123394 3.379917 2.731270 0.000000 4.478978 2.589930 5.215462 2.483218 2.171253 3.411120 1.086590 2.137473 3.876109 3.389688 2.711610 4.336471 0.000000 6.431587 2.616543 2.616638 6.035032 3.875407 3.399921 3.399897 2.153876 2.153836 1.085797 5.329666 4.269035 4.282022 0.000000 1.4114441 0.6321929 0.4366259 -10.02982 -10.02946 -9.97102 -9.95389 -9.94918 -9.94832 -9.21416 -7.03889 -7.02727 -7.02534 -1.17074 -1.16996 -1.00870 -0.84429 -0.81285 -0.74744 -0.72700 -0.64255 -0.60414 -0.56239 -0.51457 -0.50289 -0.48884 -0.48309 -0.45588 -0.45422 -0.43346 -0.41726 -0.41383 -0.40596 -0.38270 -0.35324 -0.35066 -0.34292 -0.30389 -0.30224 -0.27338 -0.25878 -0.25738 -0.13355 -0.07055 -0.03465 -0.02077 0.03827 0.07224 0.07796 0.10340 0.13071 0.14097 0.15687 0.17561 0.21462 0.22522 0.23747 0.24432 0.26046 0.26141 0.29237 0.29580 0.33404 0.33838 0.34039 0.34192 0.34486 0.35871 0.37079 0.38632 0.39765 0.40992 0.42242 0.43949 0.45446 0.49619 0.54368 0.55097 0.58183 0.60927 0.62205 0.63931 0.65232 0.66055 0.73567 0.74056 0.74589 0.81736 0.84129 0.84765 0.85666 0.88504 0.90858 0.92744 0.94739 0.96342 0.98821 1.01596 1.08113 1.08889 1.13640 1.21876 1.24853 1.36770 1.61994 1.88454 1.94153 5.84864 5.87653 5.90144 8.80659 22.18494 22.43261 22.45375 22.54599 22.61063 22.63589 22.73718 41.49063 52.94546 52.97254 217.71498 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 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 -100.73375 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97504 1.00945 1.09848 0.89994 1.79582 1.79167 1.80027 0.22742 0.22764 0.22762 0.83965 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3.6426 0.0004 -0.0008 111.9784 25.3033 0.0099 13.7145 -8.3831 -0.0007 22.3764 8.9064 -0.0021 0.0005 -1840.7438 -804.4994 -66.4758 -50.2451 0.0099 -57.6623 -0.0061 -0.0165 -0.0081 -482.6462 -307.5868 -141.9787 -0.0031 -0.0016 -27.8927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.52410639999994 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; 0.000000 6.553063 0.000000 5.246083 4.815947 0.000000 2.718037 5.141530 6.092328 0.000000 2.859596 3.704813 3.695941 2.435612 0.000000 3.095875 4.212607 2.411530 3.704473 1.417148 0.000000 4.182591 2.412699 4.205762 2.870611 1.424436 2.470740 0.000000 5.277375 1.404968 3.670736 4.268337 2.421223 2.807649 1.400040 0.000000 4.494557 3.671008 1.404945 4.849036 2.414316 1.402222 2.800827 2.388190 0.000000 5.458320 2.409223 2.407230 5.131079 2.844582 2.475537 2.471245 1.406665 1.405324 0.000000 1.903598 4.886247 4.968427 1.227986 1.491318 2.557760 2.473978 3.758630 3.811445 4.333957 0.000000 2.611782 5.303813 2.648474 4.043584 2.192088 1.091325 3.465607 3.898886 2.174699 3.457607 2.816518 0.000000 4.553278 2.658022 5.298373 2.561560 2.193814 3.461963 1.092627 2.177642 3.893447 3.458448 2.668250 4.373363 0.000000 6.510023 2.660253 2.656962 6.201875 3.936584 3.464263 3.461051 2.189498 2.187902 1.092004 5.425806 4.357197 4.360852 0.000000 1.3516125 0.6133884 0.4219153 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2672 LenP2D= 9505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.52D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1002.58869238180 -1002.18166689835 0.407025483455 -1002.58943862688 -0.407771728529 -1002.79059354733 -0.201154920459 -1002.79901833482 -0.008424787487 -1002.80465480946 -0.005636474641 -1002.80508090521 -0.000426095743 -1002.80545998053 -0.000379075326 -1002.80547931721 -0.000019336679 -1002.80548158350 -0.000002266291 -1002.80563746125 -0.000155877747 -1002.80563733812 0.000000123133 -1002.80563753624 -0.000000198120 -1002.80563761476 -0.000000078521 -1002.80563762395 -0.000000009195 -1002.80563762493 -0.000000000978 -1002.80563762496 -0.000000000032 -1002.80563762496 0.000000000000 -1002.80563762497 -0.000000000011 -1002.80563762 19 9.997458224212e+02 -3.658197397245e+03 1.010936175126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 2818572288 MDV= 2788470722 LenX= 2788470722 LenY= 2788454905 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.13807273e-01 -4.24479020e-01 3.74477610e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 9 8 6 6 6 6 6 6 6 1 1 1 -0.014610276 -0.029493968 0.000018714 0.025218094 0.034580346 -0.000007663 0.019302068 -0.039244075 0.000008910 -0.009309906 -0.005605321 0.000064725 0.005436945 -0.024411587 0.000071251 0.006202351 -0.023118386 0.000006777 0.004152133 0.025680382 -0.000013861 -0.030311473 -0.036664217 0.000033358 -0.020225096 0.042078864 -0.000024232 0.022305258 -0.003338479 -0.000011963 -0.002412936 0.060082670 -0.000142147 -0.006928028 -0.002992171 -0.000002512 -0.005533292 0.003093513 -0.000001996 0.006714158 -0.000647572 0.000000639 0.060082670 0.019229708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.82118116409 -1002.82118123995 -0.000000075865 -1002.82128153393 -0.000100293974 -1002.82128070497 0.000000828960 -1002.82128175186 -0.000001046890 -1002.82128170212 0.000000049739 -1002.82128177446 -0.000000072346 -1002.82128177707 -0.000000002606 -1002.82128177708 -0.000000000011 -1002.82128177706 0.000000000021 -1002.82128178 10 9.990684164714e+02 -3.632783164840e+03 9.986892292402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 2818572288 MDV= 2788470722 LenX= 2788470722 LenY= 2788454905 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.716678 -24.309390 -24.309124 -18.826876 -10.072207 -10.038326 -10.038179 -9.988070 -9.968566 -9.963961 -9.963840 -9.195461 -7.020027 -7.008916 -7.007351 -1.139200 -1.138602 -1.032828 -0.846589 -0.782776 -0.747732 -0.731720 -0.645293 -0.603074 -0.555057 -0.510301 -0.502064 -0.485213 -0.472754 -0.452302 -0.442519 -0.422201 -0.418602 -0.415091 -0.408280 -0.389303 -0.358853 -0.349184 -0.345840 -0.293621 -0.293496 -0.280805 -0.274944 -0.265937 -0.143495 -0.081823 -0.055876 -0.047171 0.001519 0.042246 0.059425 0.094270 0.116268 0.122042 0.152727 0.158650 0.191019 0.217216 0.220550 0.233240 0.247543 0.257108 0.283343 0.293262 0.314021 0.318084 0.324202 0.333484 0.339282 0.356621 0.361030 0.377729 0.386276 0.405290 0.420600 0.441192 0.445962 0.491791 0.535736 0.542414 0.563024 0.595152 0.611279 0.625295 0.651661 0.656427 0.729168 0.738260 0.752643 0.791591 0.835238 0.844301 0.845678 0.879460 0.905417 0.923129 0.933318 0.959061 0.975446 1.011990 1.066828 1.078059 1.108476 1.211152 1.239315 1.357205 1.610862 1.860731 1.923028 5.861760 5.899245 5.918994 8.764272 22.176602 22.418859 22.436053 22.534372 22.587274 22.620981 22.706720 41.468900 52.938418 52.967542 217.657452 137.016855 37.167817 37.167807 29.115941 15.956466 15.957469 15.957429 15.955078 15.953370 15.953175 15.953452 21.398298 20.480791 20.496095 20.497468 3.656493 3.669988 2.708214 1.633932 2.595575 2.041318 1.952175 1.735752 1.991375 2.245292 1.688587 1.569606 2.165468 2.440279 1.853716 1.680050 2.152466 1.794228 2.574159 1.898886 1.697052 2.850603 3.079131 2.087451 2.336838 2.372179 1.665974 2.587917 1.781993 1.847689 1.778788 2.886955 2.006375 2.900761 2.587663 1.958539 1.374746 1.644483 1.759533 1.314932 1.533780 2.188009 2.022622 1.294636 1.155387 1.207092 1.279849 1.396142 1.349673 2.214641 2.120191 1.446527 1.388098 2.156956 1.478544 2.115260 2.508223 2.533467 1.494188 2.155997 1.425668 2.972813 2.236341 2.895512 2.642187 3.025731 1.969363 2.405133 2.829091 3.107543 2.655138 2.809152 2.540035 2.943607 2.712248 2.850736 3.355027 2.953088 3.384641 3.038741 2.898011 2.993760 3.109963 3.108186 3.129876 3.500593 3.233360 3.460184 2.636451 2.703815 2.867876 5.127864 6.388915 6.457314 16.519444 16.571641 16.514602 34.831718 57.409275 57.406208 57.401320 57.402700 57.390868 57.399883 57.383203 105.844503 135.437079 135.433281 561.877956 9.990684164714D+02 PT324.200S 2017-07-21T15:21:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F O C C C C C C C H H H 0.019686 -0.157134 -0.158385 -0.140774 0.547515 -0.501610 -0.538947 0.412346 0.402399 -0.551324 -0.216055 0.285580 0.307296 0.289406 0.00000 -10.03833 -10.03818 -9.98807 -9.96857 -9.96396 -9.96384 -9.19546 -7.02003 -7.00892 -7.00735 -1.13920 -1.13860 -1.03283 -0.84659 -0.78278 -0.74773 -0.73172 -0.64529 -0.60307 -0.55506 -0.51030 -0.50206 -0.48521 -0.47275 -0.45230 -0.44252 -0.42220 -0.41860 -0.41509 -0.40828 -0.38930 -0.35885 -0.34918 -0.34584 -0.29362 -0.29350 -0.28080 -0.27494 -0.26594 -0.14350 -0.08182 -0.05588 -0.04717 0.00152 0.04225 0.05943 0.09427 0.11627 0.12204 0.15273 0.15865 0.19102 0.21722 0.22055 0.23324 0.24754 0.25711 0.28334 0.29326 0.31402 0.31808 0.32420 0.33348 0.33928 0.35662 0.36103 0.37773 0.38628 0.40529 0.42060 0.44119 0.44596 0.49179 0.53574 0.54241 0.56302 0.59515 0.61128 0.62530 0.65166 0.65643 0.72917 0.73826 0.75264 0.79159 0.83524 0.84430 0.84568 0.87946 0.90542 0.92313 0.93332 0.95906 0.97545 1.01199 1.06683 1.07806 1.10848 1.21115 1.23932 1.35720 1.61086 1.86073 1.92303 5.86176 5.89924 5.91899 8.76427 22.17660 22.41886 22.43605 22.53437 22.58727 22.62098 22.70672 41.46890 52.93842 52.96754 217.65745 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 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 -100.71668 -24.30939 -24.30912 -18.82688 -10.07221 -10.03833 -10.03818 -9.98807 -9.96857 -9.96396 -9.96384 -9.19546 -7.02003 -7.00892 -7.00735 -1.13920 -1.13860 -1.03283 -0.84659 -0.78278 -0.74773 -0.73172 -0.64529 -0.60307 -0.55506 -0.51030 -0.50206 -0.48521 -0.47275 -0.45230 -0.44252 -0.42220 -0.41860 -0.41509 -0.40828 -0.38930 -0.35885 -0.34918 -0.34584 -0.29362 -0.29350 -0.28080 -0.27494 -0.26594 -0.14350 -0.08182 -0.05588 -0.04717 0.00152 0.04225 0.05943 0.09427 0.11627 0.12204 0.15273 0.15865 0.19102 0.21722 0.22055 0.23324 0.24754 0.25711 0.28334 0.29326 0.31402 0.31808 0.32420 0.33348 0.33928 0.35662 0.36103 0.37773 0.38628 0.40529 0.42060 0.44119 0.44596 0.49179 0.53574 0.54241 0.56302 0.59515 0.61128 0.62530 0.65166 0.65643 0.72917 0.73826 0.75264 0.79159 0.83524 0.84430 0.84568 0.87946 0.90542 0.92313 0.93332 0.95906 0.97545 1.01199 1.06683 1.07806 1.10848 1.21115 1.23932 1.35720 1.61086 1.86073 1.92303 5.86176 5.89924 5.91899 8.76427 22.17660 22.41886 22.43605 22.53437 22.58727 22.62098 22.70672 41.46890 52.93842 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22397 0.97504 1.01028 1.09268 0.91674 1.79673 1.78992 1.80013 0.22794 0.22853 0.22817 0.84419 0.75577 0.88209 0.87030 0.72223 0.96436 1.13100 0.86130 1.02795 0.91776 1.31534 1.20266 1.39455 0.44407 0.39087 0.50385 1.13100 0.86130 1.02796 0.91737 1.36925 1.14897 1.39450 0.46983 0.36514 0.50392 1.13259 0.85904 0.98825 0.85070 1.25259 1.10663 0.99883 0.34416 0.22158 0.34360 1.17437 0.81402 0.75851 0.40028 0.86743 0.92831 0.80664 -0.20314 -0.26282 0.23922 1.17433 0.81403 0.75071 0.58354 0.91566 0.94996 0.76745 0.12598 0.15081 0.22067 1.17432 0.81405 0.75043 0.59087 0.90540 0.95590 0.77175 0.15863 0.17751 0.21885 1.17452 0.81399 0.78295 0.30355 0.88050 0.77659 0.83167 -0.11522 -0.05071 0.19323 1.17452 0.81398 0.78324 0.30298 0.92319 0.73303 0.83195 -0.13584 -0.02242 0.19423 1.17431 0.81414 0.75172 0.56893 0.96278 0.89601 0.78664 0.18472 0.12882 0.23676 1.17477 0.81376 0.78969 0.59435 0.89091 0.81742 0.70060 0.10297 0.08958 0.18633 0.50127 0.20189 0.50261 0.19298 0.50118 0.20174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F O C C C C C C C H H H -0.072913 -0.189355 -0.189242 -0.097971 0.477183 -0.453138 -0.517729 0.408920 0.401138 -0.504848 -0.160372 0.296843 0.304413 0.297071 0.00000 8.79551657e-01 -1.32993694e-01 -2.79256475e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2356 -0.3380 -0.0071 2.2610 -77.2204 -73.5283 -68.1057 1.3002 0.0193 -0.0049 -4.2689 -0.5768 4.8458 1.3002 0.0193 -0.0049 122.4499 29.1621 -0.0866 10.7538 -2.3749 -0.0657 22.7795 9.8609 -0.0393 0.0132 -1924.2459 -846.3991 -67.1389 -77.6752 0.4303 -64.5748 0.0890 0.3124 0.1194 -508.2976 -318.2659 -148.6975 -0.0414 0.0755 -30.5059 0 -1002.8212818 7.625E-9 0.001264 -3.1738536,-0.4288448,3.6026984,0.9666876,0.0143287,-0.0036317 C01 [X(C7H3Cl1F2O1)] 0.8795517 -0.1329937 -0.0027926 @ -0.000232537 -0.000448618 -0.000177991 -0.001514328 -0.001981439 -0.000004535 -0.001038605 0.002117002 -0.000000927 -0.000825363 0.001626444 -0.000331443 -0.001208542 0.001498587 -0.000227586 -0.000667404 0.001218645 -0.000040196 -0.000668023 -0.001447217 -0.000035034 0.002347477 0.002881995 0.000029252 0.002044639 -0.003374402 0.000017406 -0.001280561 0.000095313 -0.000005416 0.002642797 -0.002049582 0.000780898 -0.000086225 -0.000484234 -0.000004993 0.000104728 0.000392059 -0.000000421 0.000381948 -0.000044553 0.000000987 173.52410639999994 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000145600 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H3ClF2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.52410639999994 0 1 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24802.inp" -scrdir="/scratch/" chk=000145600-Freq.chk nprocshared=8 mem=21GB #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 000145600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 19 16 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 0 0 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 (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| 0.003395 0.001267 0.008061 0.003373 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.473912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.2042018153 124 288 124 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.52410639999994 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; 0.000000 6.553063 0.000000 5.246083 4.815948 0.000000 2.718037 5.141531 6.092328 0.000000 2.859596 3.704813 3.695941 2.435612 0.000000 3.095875 4.212607 2.411530 3.704474 1.417149 0.000000 4.182591 2.412699 4.205762 2.870611 1.424436 2.470740 0.000000 5.277375 1.404969 3.670736 4.268337 2.421223 2.807649 1.400040 0.000000 4.494558 3.671008 1.404945 4.849036 2.414316 1.402222 2.800827 2.388190 0.000000 5.458320 2.409223 2.407229 5.131079 2.844582 2.475537 2.471246 1.406666 1.405323 0.000000 1.903598 4.886248 4.968428 1.227986 1.491319 2.557760 2.473979 3.758630 3.811445 4.333958 0.000000 2.611783 5.303812 2.648474 4.043584 2.192088 1.091324 3.465607 3.898885 2.174699 3.457606 2.816517 0.000000 4.553278 2.658022 5.298373 2.561561 2.193814 3.461963 1.092627 2.177641 3.893446 3.458448 2.668251 4.373363 0.000000 6.510024 2.660252 2.656963 6.201875 3.936584 3.464263 3.461052 2.189498 2.187902 1.092004 5.425807 4.357197 4.360852 0.000000 C7H3ClF2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.52410639999994 AuxInfo=1/0/N:6,7,10,5,9,8,11,1,3,2,4/E:(1,2)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClFFO1C3C3C3C3C3C3C3HHH/rB:;;;;s5;s5;s2s7;s3s6;s8s9;s1s4s5;s6;s7;s10;/rC:;;;;;;;;;;;;;; 1.3516124 0.6133883 0.4219153 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= 2926 NPrTT= 15117 LenC2= 2672 LenP2D= 9505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.52D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1002.63957430617 -1002.31554494405 0.324029362125 -1002.64458472869 -0.329039784646 -1002.80673493311 -0.162150204417 -1002.81761099885 -0.010876065738 -1002.82030313180 -0.002692132950 -1002.82092276938 -0.000619637585 -1002.82126724725 -0.000344477865 -1002.82128714861 -0.000019901358 -1002.82129189023 -0.000004741627 -1002.82129264218 -0.000000751949 -1002.82127969928 0.000012942905 -1002.82127977031 -0.000000071032 -1002.82127971734 0.000000052967 -1002.82127981156 -0.000000094220 -1002.82127981358 -0.000000002017 -1002.82127981382 -0.000000000243 -1002.82127981389 -0.000000000066 -1002.82127981388 0.000000000010 -1002.82127981 19 9.990682358431e+02 -3.632782564147e+03 9.986888466745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078267. IVT= 66642 IEndB= 66642 NGot= 2818572288 MDV= 2788470522 LenX= 2788470522 LenY= 2788454705 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31043845. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.82D-15 2.22D-09 XBig12= 3.00D+02 1.28D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.82D-15 2.22D-09 XBig12= 1.32D+02 2.89D+00. 42 vectors produced by pass 2 Test12= 7.82D-15 2.22D-09 XBig12= 5.22D-01 1.27D-01. 42 vectors produced by pass 3 Test12= 7.82D-15 2.22D-09 XBig12= 6.66D-04 3.96D-03. 41 vectors produced by pass 4 Test12= 7.82D-15 2.22D-09 XBig12= 2.01D-07 7.81D-05. 14 vectors produced by pass 5 Test12= 7.82D-15 2.22D-09 XBig12= 3.38D-11 9.61D-07. 2 vectors produced by pass 6 Test12= 7.82D-15 2.22D-09 XBig12= 6.26D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 225 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.456 -2.893 103.181 -0.002 -0.017 33.350 243.306 -7.632 259.358 -0.009 -0.014 46.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT263S 2017-07-21T15:22:26.000+02:00 -100.71668 -24.30939 -24.30913 -18.82687 -10.07220 -10.03834 -10.03820 -9.98808 -9.96858 -9.96397 -9.96385 -9.19547 -7.02003 -7.00892 -7.00736 -1.13920 -1.13861 -1.03283 -0.84660 -0.78277 -0.74773 -0.73173 -0.64530 -0.60308 -0.55506 -0.51031 -0.50207 -0.48522 -0.47276 -0.45230 -0.44253 -0.42220 -0.41860 -0.41510 -0.40829 -0.38931 -0.35886 -0.34919 -0.34585 -0.29362 -0.29350 -0.28080 -0.27494 -0.26594 -0.14350 -0.08183 -0.05588 -0.04717 0.00150 0.04224 0.05942 0.09426 0.11626 0.12203 0.15270 0.15864 0.19100 0.21715 0.22043 0.23322 0.24754 0.25706 0.28331 0.29324 0.31403 0.31808 0.32405 0.33348 0.33924 0.35661 0.36105 0.37768 0.38626 0.40529 0.42060 0.44120 0.44596 0.49178 0.53573 0.54237 0.56300 0.59517 0.61138 0.62527 0.65166 0.65642 0.72915 0.73825 0.75274 0.79161 0.83523 0.84430 0.84568 0.87946 0.90542 0.92312 0.93330 0.95905 0.97546 1.01199 1.06677 1.07803 1.10843 1.21115 1.23927 1.35716 1.61086 1.86073 1.92303 5.86182 5.89919 5.91905 8.76426 22.17659 22.41886 22.43604 22.53436 22.58726 22.62097 22.70671 41.46891 52.93842 52.96754 217.65745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F O C C C C C C C H H H -0.072920 -0.189336 -0.189246 -0.097940 0.477288 -0.453187 -0.517835 0.408938 0.401136 -0.504884 -0.160424 0.296876 0.304446 0.297087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl F F O C C C C C C C -0.072920 -0.189336 -0.189246 -0.097940 0.477288 -0.156311 -0.213389 0.408938 0.401136 -0.207796 -0.160424 0.00000 8.48187566e-01 2.68345778e-01 2.53334538e-03 1.25456220e+02 -2.89342325e+00 1.03181417e+02 -1.95386289e-03 -1.66951866e-02 3.33498037e+01 0.0016 0.0029 0.0031 1.2685 10.1430 10.3146 35.1991 138.3113 145.2356 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 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 34.0435 138.3071 145.2184 223.6900 244.3376 250.3593 311.3112 374.9678 432.3817 474.3122 492.8619 506.6041 543.3688 576.6591 644.3280 693.9415 724.0122 867.7572 893.0803 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