Gaussian 09 GINC-KIMIK2079 CBGUSER 000257456 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3855.inp" -scrdir="/scratch/" chk=000257456.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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 3 4 4 4 5 5 6 6 7 7 8 9 9 8 7 16 10 17 5 6 7 8 11 9 12 13 14 10 10 15 1.7101 1.4349 0.9799 1.3684 0.9918 1.4032 1.4029 1.5057 1.3928 1.0913 1.3957 1.094 1.1057 1.1105 1.4097 1.4021 1.0861 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 7 10 5 5 6 4 4 8 4 4 9 2 2 2 4 4 13 1 1 5 6 6 10 3 3 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 16 17 6 7 7 8 11 11 9 12 12 4 13 14 13 14 14 5 10 10 10 15 15 8 9 9 110.2229 111.9239 120.1715 120.2407 119.5827 119.5335 120.7987 119.6677 120.8245 119.0914 120.0838 111.504 108.7989 102.5693 112.7297 111.4491 109.2834 120.6913 119.3653 119.9434 118.7047 120.4836 120.8114 115.5877 123.5906 120.8216 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 16 16 16 17 17 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 12 12 1 1 5 5 6 6 15 15 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 13 14 8 9 8 11 8 11 9 12 9 12 2 13 14 2 13 14 1 10 1 10 10 15 10 15 3 9 3 9 3 8 3 8 59.7606 -65.1859 179.1359 -179.7189 0.3444 0.0237 179.9187 -179.1534 0.7416 0.231 -179.9873 179.4136 -0.8048 -143.8046 -21.0822 102.2353 37.0134 159.7359 -76.9467 179.9087 -0.1688 0.0126 179.9351 -0.3314 179.8709 179.8892 0.0915 0.0497 179.9883 -179.8738 0.0648 -179.8821 0.1844 -0.0851 179.9814 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 88 102 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= 3081 NPrTT= 15455 LenC2= 2892 LenP2D= 10241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.41D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.01185 0.01502 0.02017 0.02051 0.02076 0.02092 0.02096 0.02109 0.02114 0.02131 0.02157 0.06363 0.07606 0.12012 0.14244 0.14654 0.15769 0.16009 0.16092 0.16151 0.18425 0.22471 0.22984 0.24085 0.24417 0.25023 0.25278 0.27589 0.32090 0.32748 0.33090 0.34382 0.34783 0.35280 0.40745 0.41120 0.42199 0.44048 0.45387 0.45484 0.46285 0.49575 0.51266 0.53292 RFO step: Lambda=-8.99667302D-09. 1 2 0.00009035 0.00000001 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 3.42764 2.78476 1.87312 2.64117 1.86996 2.67706 2.67895 2.87556 2.65776 2.07007 2.66202 2.06881 2.09832 2.08677 2.67419 2.68031 2.07477 1.89662 1.93339 2.07286 2.10594 2.10437 2.10184 2.10373 2.07761 2.10596 2.07895 2.09827 1.97044 1.94047 1.80166 1.92157 1.94218 1.88286 2.08619 2.08477 2.11219 2.10446 2.09544 2.08329 2.06363 2.15055 2.06900 0.98796 -1.18171 3.08694 -3.13998 0.00498 0.01240 -3.13166 -3.12396 0.01517 -0.00793 3.13043 3.12843 -0.01639 -2.41711 -0.23713 1.84961 0.72981 2.90979 -1.28665 3.14122 -0.00882 0.00205 3.13520 -0.00023 -3.14072 -3.13855 0.00414 -0.00471 3.13367 -3.13786 0.00052 -3.14099 0.00398 -0.00049 -3.13871 0.00000 -0.00001 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00015 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00016 0.00001 -0.00006 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00007 0.00015 0.00009 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00018 -0.00023 -0.00023 -0.00019 -0.00024 -0.00024 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00005 0.00001 0.00005 -0.00007 0.00002 0.00006 0.00000 0.00003 -0.00003 -0.00009 -0.00004 -0.00006 -0.00001 0.00007 0.00011 0.00010 0.00003 0.00007 0.00007 -0.00009 0.00002 -0.00002 0.00008 0.00003 0.00005 -0.00002 0.00000 0.00012 0.00003 0.00001 -0.00008 -0.00004 0.00006 -0.00006 0.00003 -0.00002 -0.00003 0.00000 0.00019 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00001 0.00003 -0.00018 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00007 0.00013 0.00016 0.00014 -0.00006 0.00001 0.00009 0.00002 0.00005 -0.00002 -0.00009 -0.00002 -0.00005 0.00002 -0.00011 -0.00012 -0.00013 -0.00015 -0.00017 -0.00018 -0.00009 -0.00002 -0.00002 0.00005 0.00003 0.00005 -0.00005 -0.00003 0.00008 0.00003 0.00001 -0.00005 -0.00001 0.00005 -0.00003 0.00003 3.42762 2.78473 1.87313 2.64135 1.86999 2.67706 2.67893 2.87558 2.65776 2.07007 2.66203 2.06880 2.09832 2.08677 2.67412 2.68028 2.07476 1.89665 1.93321 2.07288 2.10589 2.10440 2.10184 2.10373 2.07761 2.10594 2.07897 2.09827 1.97043 1.94048 1.80168 1.92154 1.94218 1.88287 2.08620 2.08480 2.11215 2.10442 2.09545 2.08331 2.06359 2.15052 2.06907 0.98808 -1.18155 3.08708 -3.14004 0.00498 0.01249 -3.13164 -3.12391 0.01515 -0.00802 3.13041 3.12838 -0.01637 -2.41722 -0.23725 1.84948 0.72966 2.90963 -1.28683 3.14113 -0.00884 0.00203 3.13525 -0.00020 -3.14067 -3.13860 0.00411 -0.00463 3.13370 -3.13786 0.00047 -3.14100 0.00402 -0.00052 -3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.000294 0.000090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.259158e-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 3 4 4 4 5 5 6 6 7 7 8 9 9 8 7 16 10 17 5 6 7 8 11 9 12 13 14 10 10 15 1.8138 1.4736 0.9912 1.3976 0.9895 1.4166 1.4176 1.5217 1.4064 1.0954 1.4087 1.0948 1.1104 1.1043 1.4151 1.4184 1.0979 -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 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 7 10 5 5 6 4 4 8 4 4 9 2 2 2 4 4 13 1 1 5 6 6 10 3 3 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 16 17 6 7 7 8 11 11 9 12 12 4 13 14 13 14 14 5 10 10 10 15 15 8 9 9 108.6681 110.7753 118.7661 120.6614 120.5718 120.4266 120.5351 119.0382 120.6626 119.1149 120.2223 112.898 111.1808 103.2273 110.0978 111.2789 107.8801 119.5301 119.4484 121.0198 120.5766 120.0598 119.3636 118.2372 123.2175 118.545 -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 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 16 16 16 17 17 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 12 12 1 1 5 5 6 6 15 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 7 7 7 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 13 14 8 9 8 11 8 11 9 12 9 12 2 13 14 2 13 14 1 10 1 10 10 15 10 15 3 9 3 9 3 8 3 56.6058 -67.7068 176.8687 -179.9076 0.2851 0.7102 -179.4308 -178.9899 0.8691 -0.4543 179.3604 179.2461 -0.9392 -138.4902 -13.5864 105.9751 41.8152 166.7189 -73.7196 179.9787 -0.5054 0.1177 179.6335 -0.0129 -179.9499 -179.8257 0.2373 -0.2701 179.5463 -179.7864 0.03 -179.9655 0.2279 -0.028 -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 0 151.5267 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.308979 0.000000 2.850832 6.342485 0.000000 3.998676 2.431097 4.153856 0.000000 2.701054 3.655514 3.636876 1.403170 0.000000 4.504662 2.844530 3.687185 1.402871 2.432200 0.000000 5.221222 1.434946 5.659406 1.505707 2.522728 2.514122 0.000000 1.710099 4.783226 2.350773 2.415664 1.392787 2.794789 3.797933 0.000000 4.007666 4.203672 2.441637 2.433643 2.823303 1.395702 3.804900 2.445128 0.000000 2.697407 4.998679 1.368425 2.788100 2.426346 2.407021 4.293665 1.409698 1.402121 0.000000 2.854016 4.001664 4.502937 2.174406 1.091333 3.425867 2.744483 2.153036 3.914622 3.414634 0.000000 5.598594 2.540823 4.594111 2.158064 3.416775 1.093989 2.701378 3.888633 2.162302 3.404149 4.321927 0.000000 5.223791 2.074643 6.166164 2.185454 2.677694 3.428694 1.105679 4.057803 4.601217 4.839085 2.461828 3.745019 0.000000 5.767753 1.996472 6.147103 2.173318 3.150451 2.961392 1.110521 4.367243 4.245080 4.803679 3.332727 2.979151 1.807423 0.000000 4.866621 4.854634 2.723401 3.418670 3.909377 2.159974 4.673297 3.432243 1.086075 2.169219 5.000697 2.495062 5.549654 5.037457 0.000000 6.213168 0.979871 6.226308 2.630394 3.708029 2.982855 1.997822 4.737903 4.201117 4.934676 4.068538 2.784942 2.381164 2.841627 4.836227 0.000000 3.842335 6.671418 0.991762 4.658468 4.386060 3.907218 6.145288 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97436 1.00975 1.09048 0.91597 1.79364 1.79308 1.80227 0.22742 0.22759 0.22751 0.81485 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2.3811 -13.9541 -43.7420 -23.5144 -4.2230 -15.5340 -17.9194 19.8322 -9.2905 -10.2293 -2.8911 -1930.4150 -593.9670 -110.8166 220.9556 -39.8578 153.6506 -31.1473 -27.6680 -46.1051 -341.0576 -263.2034 -131.7683 -1.2369 3.4965 38.4193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.447981 0.000000 2.988483 6.504377 0.000000 4.116560 2.496416 4.249828 0.000000 2.789750 3.707233 3.712619 1.416640 0.000000 4.625121 2.965328 3.753361 1.417637 2.439155 0.000000 5.336698 1.473631 5.771323 1.521680 2.553626 2.553346 0.000000 1.813828 4.864048 2.414019 2.450091 1.406427 2.811321 3.846663 0.000000 4.109858 4.329064 2.477320 2.455797 2.817953 1.408680 3.850670 2.435679 0.000000 2.795782 5.136136 1.397645 2.853154 2.455992 2.455375 4.374769 1.415119 1.418361 0.000000 2.899315 4.029274 4.575163 2.187170 1.095434 3.439562 2.773425 2.161863 3.913215 3.438887 0.000000 5.719848 2.691933 4.648096 2.172206 3.429261 1.094765 2.747191 3.906070 2.176101 3.447517 4.344177 0.000000 5.248420 2.141720 6.232849 2.170176 2.645025 3.455637 1.110383 4.045622 4.619166 4.871490 2.410717 3.802366 0.000000 5.906230 2.033640 6.252133 2.180491 3.198323 2.971924 1.104269 4.425684 4.270431 4.878343 3.398407 2.983754 1.790331 0.000000 4.973732 4.998300 2.730655 3.449421 3.915869 2.176975 4.729093 3.431063 1.097919 2.178156 5.011112 2.509695 5.587732 5.065840 0.000000 6.283807 0.991213 6.342408 2.660141 3.703014 3.083386 2.022173 4.761992 4.300136 5.027146 4.032567 2.935070 2.453869 2.868718 4.964136 0.000000 3.977957 6.805646 0.989542 4.718290 4.430944 3.937735 6.221066 3.250343 2.539140 1.978316 5.379579 4.662440 6.810788 6.653271 2.368192 6.651868 0.000000 2.1013059 0.6614889 0.5141772 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= 120 120 120 120 120 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 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= 3081 NPrTT= 15455 LenC2= 2880 LenP2D= 10160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.92D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -880.610948630029 -880.643012475602 -0.032063845573 -880.785904096225 -0.142891620622 -880.793641915053 -0.007737818828 -880.807469420218 -0.013827505165 -880.808210239265 -0.000740819047 -880.808248092146 -0.000037852882 -880.808252213227 -0.000004121081 -880.808252981558 -0.000000768331 -880.808228620942 0.000024360616 -880.808228660279 -0.000000039337 -880.808228628941 0.000000031338 -880.808228731599 -0.000000102659 -880.808228733632 -0.000000002032 -880.808228733705 -0.000000000074 -880.808228733718 -0.000000000013 -880.808228733714 0.000000000004 -880.808228734 17 8.780937319572e+02 -3.231369305122e+03 8.952820373390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185721. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18027286e-03 -6.51669891e-01 -3.73944809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.034265970 0.035263511 0.001722949 0.020566665 -0.016217516 -0.005834067 -0.025582030 -0.011764567 -0.005054344 0.005407185 0.006814787 0.004245859 0.003078097 0.002304738 0.000265422 0.008548162 -0.009510829 -0.000986899 0.003457627 0.002764422 0.010209610 0.024483076 -0.025025682 -0.000818709 0.001220191 0.002045469 0.000711958 0.004110038 0.003087474 0.001027296 0.000710591 0.002581520 0.000382728 0.000899449 0.000349983 0.000062939 -0.005231413 0.004980251 0.004786594 -0.002461351 0.004808052 -0.001327679 -0.002968817 -0.006649125 -0.001423394 -0.002247459 0.001291811 -0.008446752 0.000275961 0.002875700 0.000476489 0.035263511 0.010730167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.817090120181 -880.817105172195 -0.000015052014 -880.817104545934 0.000000626260 -880.817105479757 -0.000000933823 -880.817105485176 -0.000000005419 -880.817105489417 -0.000000004242 -880.817105489722 -0.000000000305 -880.817105489733 -0.000000000011 -880.817105489745 -0.000000000011 -880.817105490 9 8.775284956946e+02 -3.207412769809e+03 8.836100778902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29184777. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -100.703506 -18.809822 -18.766603 -9.990449 -9.970996 -9.956174 -9.928523 -9.927645 -9.926857 -9.921879 -9.182357 -7.008446 -6.994393 -6.993702 -0.990470 -0.932469 -0.812972 -0.768157 -0.707734 -0.678758 -0.628982 -0.581845 -0.544462 -0.511356 -0.463680 -0.454509 -0.420254 -0.406872 -0.398270 -0.391638 -0.377670 -0.367593 -0.337330 -0.315964 -0.310117 -0.291325 -0.285917 -0.265253 -0.234470 -0.230963 -0.206057 -0.056394 -0.047727 -0.019172 0.021424 0.043112 0.080814 0.098912 0.102275 0.126713 0.127690 0.148428 0.165132 0.172041 0.180715 0.212159 0.220549 0.253162 0.264796 0.276638 0.292192 0.307761 0.326861 0.330372 0.340321 0.354480 0.363572 0.372495 0.378520 0.392777 0.399780 0.405239 0.426267 0.426989 0.466252 0.490209 0.497806 0.509708 0.556867 0.600818 0.625110 0.643877 0.655985 0.662846 0.688059 0.709833 0.731749 0.739375 0.767613 0.799085 0.836503 0.856874 0.898261 0.920065 0.929206 0.963298 1.001077 1.025952 1.045600 1.069380 1.099244 1.147954 1.154097 1.242064 1.301562 1.405068 1.596780 1.704223 5.878559 5.910917 5.912270 8.817627 22.240824 22.500646 22.555259 22.584071 22.630066 22.677129 22.762755 41.465363 41.501974 217.720029 137.016914 29.116700 29.119160 15.956609 15.955659 15.959093 15.954861 15.954385 15.955255 15.955034 21.398328 20.478869 20.497741 20.498284 2.578466 2.536321 1.913835 2.269538 1.728647 2.064596 1.720516 1.517395 1.821506 1.536594 1.654431 1.408470 1.447025 1.465391 1.285843 1.653424 1.353867 1.777298 1.662331 2.001266 1.789003 1.629496 2.139278 2.413830 1.566270 2.164285 1.848434 1.458536 1.692834 2.659034 1.523231 1.570693 1.776384 1.423528 1.659865 1.515449 1.422343 1.806065 1.628463 1.362524 1.532320 1.250159 1.183774 1.357882 1.640000 1.290389 1.727408 1.223375 1.996803 1.424846 2.147215 1.736890 1.838346 1.913270 1.770194 1.878184 1.547918 2.142130 2.169640 1.666778 2.042316 1.657824 2.367603 2.345835 2.478301 3.304579 2.536602 2.729178 2.861470 2.703072 2.569362 2.523306 2.905306 2.551756 2.699549 2.641983 3.240868 3.062575 2.843284 2.925326 2.894384 3.004173 2.960661 2.715116 3.027149 2.651425 2.808642 3.260109 2.827973 2.800020 2.800371 2.944855 4.721625 5.071477 16.517820 16.579653 16.514138 34.864299 57.409386 57.410476 57.407658 57.397554 57.387593 57.397242 57.383061 105.852949 105.845876 561.932468 8.775284956946D+02 PT559.300S 2018-02-23T03:31:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C H H H H H H H 0.028804 -0.434468 -0.407920 0.413791 -0.430504 -0.337529 -0.447950 -0.313174 -0.365873 0.392738 0.262251 0.273142 0.200994 0.230157 0.233102 0.338459 0.363979 0.00000 -9.95617 -9.92852 -9.92765 -9.92686 -9.92188 -9.18236 -7.00845 -6.99439 -6.99370 -0.99047 -0.93247 -0.81297 -0.76816 -0.70773 -0.67876 -0.62898 -0.58185 -0.54446 -0.51136 -0.46368 -0.45451 -0.42025 -0.40687 -0.39827 -0.39164 -0.37767 -0.36759 -0.33733 -0.31596 -0.31012 -0.29132 -0.28592 -0.26525 -0.23447 -0.23096 -0.20606 -0.05639 -0.04773 -0.01917 0.02142 0.04311 0.08081 0.09891 0.10227 0.12671 0.12769 0.14843 0.16513 0.17204 0.18071 0.21216 0.22055 0.25316 0.26480 0.27664 0.29219 0.30776 0.32686 0.33037 0.34032 0.35448 0.36357 0.37249 0.37852 0.39278 0.39978 0.40524 0.42627 0.42699 0.46625 0.49021 0.49781 0.50971 0.55687 0.60082 0.62511 0.64388 0.65599 0.66285 0.68806 0.70983 0.73175 0.73937 0.76761 0.79908 0.83650 0.85687 0.89826 0.92006 0.92921 0.96330 1.00108 1.02595 1.04560 1.06938 1.09924 1.14795 1.15410 1.24206 1.30156 1.40507 1.59678 1.70422 5.87856 5.91092 5.91227 8.81763 22.24082 22.50065 22.55526 22.58407 22.63007 22.67713 22.76276 41.46536 41.50197 217.72003 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 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 -100.70351 -18.80982 -18.76660 -9.99045 -9.97100 -9.95617 -9.92852 -9.92765 -9.92686 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22402 0.97468 1.01018 1.09110 0.92303 1.79342 1.79146 1.80250 0.22790 0.22816 0.22781 0.80604 0.78024 0.91504 0.77364 0.73704 0.97467 1.13238 0.85947 0.94926 0.90586 1.19528 1.25441 0.97897 0.46335 0.49601 0.20535 1.13231 0.85942 0.95130 0.89510 1.06092 1.08916 1.30301 0.32086 0.28173 0.51244 1.17439 0.81406 0.75563 0.39255 0.89744 0.90560 0.78820 -0.11564 -0.22991 0.22394 1.17438 0.81402 0.75053 0.54360 0.89561 0.94487 0.77753 0.07626 0.20751 0.23436 1.17439 0.81407 0.75269 0.54429 0.92228 0.92674 0.76211 0.10685 0.10794 0.22422 1.17438 0.81419 0.74049 0.66083 0.82533 0.90949 0.86222 0.10057 0.18885 0.16216 1.17443 0.81398 0.74020 0.68444 0.86669 0.82832 0.86097 0.06043 -0.03759 0.25437 1.17433 0.81416 0.74643 0.52608 0.90978 0.91204 0.81048 0.04228 0.13459 0.27319 1.17443 0.81401 0.77363 0.28875 0.77928 0.93517 0.82314 0.01507 -0.15493 0.18078 0.51119 0.22828 0.51168 0.22040 0.51521 0.28440 0.51318 0.25197 0.51226 0.26298 0.48887 0.17265 0.48325 0.15440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C H H H H H H H -0.024780 -0.440345 -0.406238 0.393749 -0.418659 -0.335579 -0.438504 -0.246231 -0.343377 0.370676 0.260531 0.267917 0.200396 0.234849 0.224767 0.338478 0.362350 0.00000 8.76395667e-02 -7.59263629e-01 -3.00110989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2228 -1.9299 -0.7628 2.0871 -76.1148 -57.0730 -64.2561 12.1972 -0.0588 2.1568 -10.3002 8.7416 1.5586 12.1972 -0.0588 2.1568 -15.7788 -48.6982 -21.9707 -3.2422 -18.2347 -14.5782 21.2872 -10.2200 -9.2543 -3.3897 -2039.5138 -628.1128 -111.3848 227.3192 -33.4203 162.8626 -27.7082 -30.9208 -42.8452 -355.8186 -272.8645 -138.9275 -2.5385 4.2951 41.7908 0 -880.8171055 5.869E-9 1.744E-5 -7.6579509,6.4991858,1.1587652,9.0682888,-0.0437366,1.6035248 C01 [X(C7H7Cl1O2)] 0.0876396 -0.7592636 -0.300111 @ -0.000002203 -0.000003482 0.000001281 -0.000008162 0.000008113 0.000005730 -0.000066965 0.000003330 -0.000011907 -0.000008880 -0.000013995 0.000003141 -0.000001141 0.000007183 -0.000003474 0.000005994 0.000009767 -0.000004234 0.000007469 0.000003808 0.000003842 -0.000016533 -0.000022871 -0.000008545 -0.000013426 -0.000008244 -0.000005372 0.000088231 0.000019221 0.000016905 -0.000003916 -0.000002507 0.000002672 0.000001362 0.000000906 -0.000000363 -0.000003913 0.000001500 0.000002956 -0.000001441 0.000002579 0.000003019 0.000006307 0.000001843 -0.000002118 0.000003611 0.000005105 0.000001731 0.000013606 -0.000012256 -0.000005266 151.5267 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000257456 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4381.inp" -scrdir="/scratch/" chk=000257456-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000135 0.000040 0.016468 0.004356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.599116e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.4571421831 122 280 122 41 41 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 0 151.5267 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.447980 0.000000 2.988483 6.504376 0.000000 4.116559 2.496415 4.249828 0.000000 2.789749 3.707232 3.712619 1.416640 0.000000 4.625119 2.965328 3.753361 1.417638 2.439155 0.000000 5.336698 1.473631 5.771323 1.521680 2.553626 2.553346 0.000000 1.813828 4.864047 2.414019 2.450091 1.406427 2.811320 3.846663 0.000000 4.109857 4.329063 2.477320 2.455797 2.817952 1.408680 3.850669 2.435679 0.000000 2.795782 5.136135 1.397645 2.853154 2.455992 2.455374 4.374768 1.415119 1.418360 0.000000 2.899314 4.029275 4.575163 2.187170 1.095434 3.439562 2.773425 2.161863 3.913215 3.438888 0.000000 5.719848 2.691932 4.648096 2.172206 3.429261 1.094765 2.747191 3.906070 2.176101 3.447517 4.344177 0.000000 5.248420 2.141720 6.232850 2.170175 2.645025 3.455637 1.110382 4.045621 4.619165 4.871490 2.410718 3.802366 0.000000 5.906230 2.033640 6.252132 2.180491 3.198322 2.971924 1.104269 4.425683 4.270430 4.878342 3.398407 2.983754 1.790330 0.000000 4.973732 4.998300 2.730655 3.449422 3.915869 2.176975 4.729093 3.431063 1.097920 2.178156 5.011113 2.509696 5.587733 5.065840 0.000000 6.283807 0.991214 6.342408 2.660142 3.703014 3.083386 2.022173 4.761992 4.300135 5.027146 4.032567 2.935071 2.453869 2.868718 4.964137 0.000000 3.977957 6.805645 0.989542 4.718290 4.430943 3.937735 6.221066 3.250343 2.539140 1.978315 5.379579 4.662440 6.810787 6.653270 2.368191 6.651868 0.000000 C7H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:6,9,5,7,4,8,10,1,2,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:17ClOOC3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s1s5;s6;s3s8s9;s5;s6;s7;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;; 2.1013064 0.6614891 0.5141773 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= 3081 NPrTT= 15455 LenC2= 2880 LenP2D= 10160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.92D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -880.637363956811 -880.655947962131 -0.018584005320 -880.793786137613 -0.137838175483 -880.800620563538 -0.006834425925 -880.816118447610 -0.015497884072 -880.816918080226 -0.000799632615 -880.816984489451 -0.000066409225 -880.816989205788 -0.000004716337 -880.816990223906 -0.000001018118 -880.817082555706 -0.000092331800 -880.817082661341 -0.000000105635 -880.817082592329 0.000000069012 -880.817082722255 -0.000000129926 -880.817082725150 -0.000000002896 -880.817082725199 -0.000000000049 -880.817082725220 -0.000000000021 -880.817082725224 -0.000000000005 -880.817082725 17 8.775285428580e+02 -3.207413142086e+03 8.836103743198e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29184977. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29174824. 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= 7503 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= 6.15D-15 1.85D-09 XBig12= 2.67D+02 8.19D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 6.87D+01 1.50D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 3.61D-01 1.06D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 3.35D-04 2.87D-03. 40 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 5.21D-08 2.52D-05. 7 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 4.04D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 8.95D-16 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.351 2.093 99.525 -3.768 1.240 45.202 244.584 8.787 194.994 -10.857 2.609 67.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.100S 2018-02-23T03:33:10.000+01:00 -100.70348 -18.80983 -18.76661 -9.99045 -9.97100 -9.95617 -9.92853 -9.92765 -9.92686 -9.92188 -9.18234 -7.00843 -6.99437 -6.99368 -0.99047 -0.93247 -0.81297 -0.76815 -0.70773 -0.67876 -0.62898 -0.58185 -0.54446 -0.51136 -0.46368 -0.45451 -0.42025 -0.40687 -0.39827 -0.39163 -0.37767 -0.36759 -0.33733 -0.31596 -0.31012 -0.29132 -0.28592 -0.26523 -0.23447 -0.23096 -0.20605 -0.05640 -0.04773 -0.01918 0.02142 0.04311 0.08081 0.09891 0.10227 0.12672 0.12769 0.14842 0.16512 0.17203 0.18072 0.21215 0.22053 0.25313 0.26477 0.27660 0.29219 0.30771 0.32687 0.33036 0.34033 0.35446 0.36357 0.37249 0.37853 0.39271 0.39976 0.40523 0.42627 0.42699 0.46626 0.49021 0.49782 0.50971 0.55689 0.60082 0.62515 0.64387 0.65598 0.66284 0.68808 0.70985 0.73175 0.73939 0.76763 0.79908 0.83650 0.85687 0.89825 0.92007 0.92919 0.96329 1.00106 1.02594 1.04561 1.06938 1.09926 1.14792 1.15407 1.24206 1.30150 1.40505 1.59678 1.70425 5.87852 5.91094 5.91223 8.81762 22.24082 22.50065 22.55525 22.58407 22.63007 22.67712 22.76275 41.46536 41.50197 217.72005 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 C C C C C C C H H H H H H H -0.024674 -0.440376 -0.406227 0.393786 -0.418657 -0.335627 -0.438430 -0.246392 -0.343391 0.370653 0.260548 0.267952 0.200389 0.234821 0.224791 0.338480 0.362353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.024674 -0.101895 -0.043874 0.393786 -0.158109 -0.067675 -0.003220 -0.246392 -0.118599 0.370653 0.00000 2.29233097e-01 7.66536364e-01 1.83977895e-01 1.27350990e+02 2.09306511e+00 9.95252728e+01 -3.76783222e+00 1.23958676e+00 4.52017571e+01 -11.6833 -5.3554 0.0023 0.0028 0.0030 2.1865 38.5504 110.9020 155.0384 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 38.5106 110.8937 155.0378 193.0422 229.3490 280.6767 342.8047 354.3066 373.9620 397.9800 436.9184 480.0979 520.3172 596.0526 676.6928 711.3699 748.1028 803.8788 858.9916 875.1238 936.5370 954.5546 983.3604 1031.1723 1116.8770 1155.8809 1158.5480 1207.0852 1262.8903 1279.3967 1303.0766 1360.9439 1394.4171 1404.2466 1467.5255 1497.8197 1581.8148 1621.2574 2962.7547 3052.6896 3116.8227 3147.0564 3159.7742 3554.7127 3582.0056 3.7039 4.8108 5.5829 4.9222 6.0766 3.1269 4.0532 1.1493 1.7646 3.7225 3.2063 4.7373 4.0591 4.7746 6.8262 3.9511 4.6995 1.4628 3.8166 1.6156 1.3438 2.3863 2.5981 3.0730 1.4818 1.1263 1.1527 2.2510 2.8215 1.5377 1.3061 1.3208 4.9808 2.8763 1.1059 2.8316 6.6924 6.9379 1.0672 1.0956 1.0894 1.0921 1.0949 1.0661 1.0661 0.0032 0.0349 0.0791 0.1081 0.1883 0.1451 0.2806 0.0850 0.1454 0.3474 0.3606 0.6433 0.6475 0.9994 1.8417 1.1780 1.5496 0.5569 1.6592 0.7290 0.6945 1.2811 1.4803 1.9252 1.0891 0.8866 0.9116 1.9324 2.6513 1.4830 1.3067 1.4413 5.7060 3.3417 1.4033 3.7429 9.8661 10.7445 5.5194 6.0152 6.2354 6.3726 6.4409 7.9374 8.0593 5.4481 0.0436 2.2587 4.2250 5.5359 36.4291 24.9281 127.3419 115.4628 33.6223 8.1078 5.8596 29.5020 17.1623 17.2314 3.6545 21.4362 50.5035 42.4095 17.1798 5.1986 66.1256 8.6907 26.4963 160.6949 28.1685 29.1419 76.4851 64.7478 6.4422 4.6132 54.2515 9.5477 21.5713 10.4387 59.5561 9.4991 19.2449 59.2945 18.6990 14.1044 2.2598 3.6120 6.4929 46.6010 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.05 -0.02 0.07 -0.10 -0.19 0.25 -0.01 -0.01 0.04 0.01 0.06 -0.12 0.03 0.04 -0.07 -0.02 0.06 -0.12 0.02 0.09 -0.13 0.02 0.01 -0.01 -0.02 0.03 -0.07 -0.01 0.01 -0.02 0.05 0.04 -0.07 -0.03 0.08 -0.14 -0.02 0.02 -0.49 0.18 0.43 -0.03 -0.05 0.03 -0.07 -0.28 -0.43 0.19 -0.03 -0.01 0.03 -0.03 0.02 -0.04 -0.11 0.18 0.11 0.07 0.01 0.30 0.00 -0.07 -0.12 -0.01 -0.05 -0.10 0.02 -0.07 -0.21 0.03 -0.05 0.13 0.00 -0.02 -0.05 0.04 -0.04 -0.14 0.04 -0.02 0.03 -0.03 -0.05 -0.08 0.03 -0.09 -0.28 0.06 -0.01 0.36 0.15 -0.26 0.15 0.06 -0.04 -0.16 -0.25 0.41 0.07 0.10 0.01 0.33 -0.03 0.04 0.16 -0.11 0.15 0.05 0.04 -0.01 -0.15 0.00 -0.07 -0.12 -0.02 -0.06 -0.32 0.04 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