Gaussian 09 GINC-KIMIK2132 CBGUSER 000045205 EM64L-G09RevD.01 10-May-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 162.96159999999998 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26509.inp" -scrdir="/scratch/" chk=000045205.chk nprocshared=8 mem=31GB #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 000045205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 6 6 6 7 7 7 8 8 9 9 8 9 5 5 6 7 8 10 11 9 12 13 14 15 16 17 1.7799 1.7799 1.2368 1.3163 1.466 1.4696 1.5209 1.0988 1.0999 1.5209 1.1006 1.0991 1.0948 1.0943 1.0948 1.0938 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 6 3 4 4 4 8 8 10 4 4 4 9 9 12 1 1 1 6 6 14 2 2 2 7 7 16 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 7 4 8 10 11 10 11 11 9 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 111.9864 114.0463 109.4509 111.2101 109.9971 110.7272 111.7951 106.9272 111.3029 105.9152 109.9976 110.5233 111.8341 107.05 111.6525 105.5956 110.2791 107.472 106.999 111.3709 112.0239 108.4918 110.2875 107.4332 107.1273 111.289 112.1274 108.3728 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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 8 10 11 8 10 11 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 149.9994 -85.0132 -81.425 160.6064 42.7616 151.0854 33.1167 -84.7281 144.7577 26.7624 -90.5754 -88.9179 153.0868 35.749 -179.328 -60.099 61.6154 -59.0341 60.1949 -178.0906 56.2008 175.4298 -62.8558 -179.3322 -60.1988 61.3767 -59.2103 59.9231 -178.5013 55.8963 175.0297 -63.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 86 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14746 LenC2= 2805 LenP2D= 9518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.46D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00297 0.00496 0.00532 0.01013 0.03938 0.04556 0.05074 0.05381 0.05608 0.05681 0.05841 0.05986 0.06192 0.09411 0.09820 0.12862 0.13313 0.15386 0.15793 0.15988 0.16182 0.21670 0.21927 0.22117 0.22806 0.23418 0.25216 0.27858 0.29625 0.30564 0.30940 0.31697 0.33604 0.33731 0.34021 0.34261 0.34302 0.34372 0.34663 0.35258 0.38149 0.41071 0.52465 0.80540 RFO step: Lambda=-3.26627167D-08. 1 2 0.00088256 0.00000053 0.00000046 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.55880 3.56472 2.42682 2.63535 2.78641 2.80441 2.90778 2.08873 2.08382 2.90759 2.08903 2.08418 2.07975 2.07811 2.07480 2.07856 2.01167 2.12228 2.14568 1.98789 1.94792 1.91849 1.86598 1.91713 1.91872 1.89429 1.95616 1.88620 1.88653 1.89971 1.92894 1.90531 1.89354 1.84161 1.85649 1.97241 1.95543 1.93641 1.89200 1.85382 1.84578 1.95159 1.97031 1.94260 -3.12151 -0.06792 -1.91529 2.23627 0.18342 1.31562 -0.81601 -2.86886 1.36785 -0.72543 -2.78540 -1.86859 2.32132 0.26135 -3.13191 -1.09602 1.10702 -0.99950 1.03639 -3.04376 1.08381 3.11970 -0.96045 3.06966 -1.17572 1.03086 -1.12815 0.90966 3.11623 0.96412 3.00193 -1.07468 0.00004 0.00004 -0.00010 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00007 0.00003 -0.00005 -0.00014 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00008 0.00002 -0.00010 -0.00006 -0.00008 -0.00007 0.00015 0.00001 -0.00006 0.00004 0.00012 0.00001 -0.00012 -0.00005 -0.00007 0.00011 -0.00001 0.00006 -0.00007 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00027 -0.00023 0.00061 0.00070 0.00060 0.00057 0.00066 0.00055 -0.00086 -0.00088 -0.00095 -0.00081 -0.00083 -0.00091 0.00011 0.00020 0.00018 -0.00002 0.00007 0.00005 0.00000 0.00009 0.00007 -0.00051 -0.00052 -0.00050 -0.00045 -0.00047 -0.00045 -0.00039 -0.00040 -0.00038 0.00013 0.00016 -0.00007 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00002 0.00005 -0.00010 0.00006 -0.00002 0.00005 0.00002 0.00000 0.00006 -0.00001 0.00005 0.00008 -0.00010 -0.00009 0.00004 -0.00012 0.00000 0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00002 0.00012 -0.00006 -0.00002 0.00030 0.00020 -0.00014 -0.00017 -0.00019 -0.00004 -0.00007 -0.00009 -0.00011 -0.00025 -0.00017 -0.00023 -0.00037 -0.00028 -0.00002 -0.00013 -0.00004 0.00002 -0.00009 0.00000 0.00005 -0.00005 0.00004 -0.00062 -0.00062 -0.00059 -0.00053 -0.00053 -0.00051 -0.00065 -0.00065 -0.00063 0.00020 0.00019 -0.00012 -0.00013 -0.00011 0.00005 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00004 0.00004 -0.00008 -0.00001 -0.00018 -0.00001 0.00014 0.00006 -0.00004 0.00004 0.00018 0.00001 -0.00007 0.00004 -0.00017 0.00002 0.00004 -0.00006 -0.00006 0.00006 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00013 -0.00005 -0.00002 0.00003 -0.00004 0.00047 0.00052 0.00041 0.00053 0.00058 0.00047 -0.00097 -0.00113 -0.00112 -0.00104 -0.00120 -0.00119 0.00009 0.00007 0.00014 -0.00001 -0.00002 0.00005 0.00006 0.00004 0.00011 -0.00113 -0.00114 -0.00110 -0.00098 -0.00099 -0.00095 -0.00104 -0.00105 -0.00101 3.55900 3.56491 2.42671 2.63522 2.78630 2.80446 2.90780 2.08868 2.08380 2.90758 2.08902 2.08417 2.07976 2.07812 2.07478 2.07858 2.01171 2.12231 2.14560 1.98788 1.94774 1.91848 1.86612 1.91719 1.91868 1.89433 1.95635 1.88621 1.88646 1.89975 1.92877 1.90533 1.89358 1.84155 1.85643 1.97247 1.95542 1.93643 1.89195 1.85378 1.84580 1.95171 1.97026 1.94258 -3.12148 -0.06795 -1.91482 2.23679 0.18383 1.31615 -0.81543 -2.86839 1.36688 -0.72656 -2.78652 -1.86963 2.32012 0.26016 -3.13182 -1.09595 1.10717 -0.99950 1.03637 -3.04370 1.08387 3.11974 -0.96033 3.06853 -1.17685 1.02976 -1.12913 0.90867 3.11528 0.96308 3.00088 -1.07570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.003668 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.830531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 6 6 6 7 7 7 8 8 9 9 8 9 5 5 6 7 8 10 11 9 12 13 14 15 16 17 1.8832 1.8864 1.2842 1.3946 1.4745 1.484 1.5387 1.1053 1.1027 1.5386 1.1055 1.1029 1.1006 1.0997 1.0979 1.0999 -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 A27 A28 5 5 6 3 4 4 4 8 8 10 4 4 4 9 9 12 1 1 1 6 6 14 2 2 2 7 7 16 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 7 4 8 10 11 10 11 11 9 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 115.2605 121.5976 122.9382 113.8978 111.6073 109.9213 106.913 109.8435 109.9348 108.5347 112.08 108.0714 108.0902 108.8454 110.5201 109.1663 108.492 105.5166 106.3691 113.011 112.0377 110.9478 108.4034 106.2163 105.7553 111.8177 112.8904 111.3025 -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 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 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 8 10 11 8 10 11 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 -178.8493 -3.8914 -109.738 128.1287 10.5093 75.3793 -46.754 -164.3733 78.372 -41.5639 -159.5914 -107.0624 133.0016 14.9742 -179.4451 -62.7973 63.4276 -57.2671 59.3807 -174.3944 62.0978 178.7456 -55.0295 175.8785 -67.3636 59.0637 -64.6384 52.1196 178.5468 55.2399 171.9979 -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 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.983183 0.000000 5.522883 5.229360 0.000000 4.031089 4.034610 2.107218 0.000000 4.606271 4.985090 1.236840 1.316279 0.000000 2.712477 4.699592 3.352660 1.465975 2.307929 0.000000 5.055464 2.712617 2.905780 1.469631 2.338565 2.396612 0.000000 1.779888 5.842443 3.815902 2.446848 3.026042 1.520880 3.682121 0.000000 5.451978 1.779911 3.859854 2.449807 3.560148 3.165228 1.520859 4.154679 0.000000 2.850728 4.203104 4.202483 2.120503 3.228547 1.098766 2.467049 2.119779 2.830536 0.000000 2.893480 5.269740 3.721624 2.134493 2.511119 1.099854 2.879299 2.176733 3.936798 1.754917 0.000000 6.017255 2.855002 2.677084 2.122562 2.452689 3.317667 1.100600 4.543751 2.122711 3.542303 3.661495 0.000000 5.060954 2.896190 3.707210 2.137594 2.888166 2.502638 1.099090 3.985597 2.180492 2.373935 2.635706 1.752068 0.000000 2.353042 5.664150 4.013952 2.720105 3.488019 2.173772 3.844842 1.094834 3.933073 2.468915 3.090638 4.708187 4.342611 0.000000 2.346145 6.546865 3.491246 2.741446 2.832374 2.181470 4.160754 1.094314 4.827737 3.055044 2.561897 4.837542 4.542694 1.776563 0.000000 5.844330 2.352501 3.644256 2.721845 3.682684 3.675779 2.172704 4.379862 1.094796 3.532590 4.564328 2.468647 3.092062 3.958490 4.923982 0.000000 4.827901 2.347617 4.488798 2.743118 4.022395 2.957469 2.182370 3.776556 1.093842 2.322102 3.812867 3.058302 2.571249 3.465038 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.22406 0.97367 1.01217 1.08264 0.91992 1.79280 1.79456 1.80128 0.22807 0.22793 0.22753 0.79754 0.82018 0.90391 0.75119 0.76910 0.92654 0.74381 1.22406 0.97370 1.01215 1.08254 0.91942 1.78642 1.80123 1.80098 0.22848 0.22750 0.22752 0.71783 0.90349 0.90032 0.60055 0.92560 0.91972 1.13269 0.85890 0.99256 0.91139 1.01821 1.23250 1.06221 0.33164 0.35003 0.29734 1.15937 0.83064 0.85658 0.68695 0.94454 0.91352 1.19248 0.10571 -0.04374 0.38584 1.16023 0.82974 0.94976 0.85766 0.92340 0.87100 0.97360 0.20616 0.02159 0.16750 1.17428 0.81416 0.73832 0.60127 0.84277 0.88992 0.92785 0.02951 0.16236 0.16094 1.17430 0.81420 0.73858 0.60732 0.79697 0.93854 0.91678 0.08041 0.17929 0.13146 1.17431 0.81411 0.73105 0.77215 0.83014 0.89028 0.93400 0.11328 0.19927 0.17978 1.17433 0.81412 0.73425 0.75499 0.78062 0.93950 0.93142 0.09553 0.21755 0.17179 0.51453 0.25121 0.50990 0.21892 0.51070 0.22197 0.51402 0.23404 0.51152 0.21384 0.51185 0.20217 0.51036 0.19537 0.51539 0.22031 0.1555 -1.6384 -0.2021 1.6581 -78.9342 -77.9639 -65.6515 -0.1909 -1.6290 -1.2358 -4.7510 -3.7807 8.5317 -0.1909 -1.6290 -1.2358 -3.5573 50.9762 1.7610 -0.1789 52.6844 2.3014 0.2249 20.9493 -1.5877 -3.7251 -2542.8584 -874.7929 -143.7217 -5.6714 -6.3504 -1.5864 -3.8794 1.7625 1.9493 -556.6441 -414.3792 -162.7122 8.0673 -4.3448 -0.4416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.883906 0.000000 6.174622 4.638513 0.000000 4.140391 4.153547 2.246123 0.000000 4.992764 4.962775 1.284220 1.394565 0.000000 2.784323 5.137042 3.572069 1.474504 2.423624 0.000000 4.979655 2.785388 2.695138 1.484028 2.513138 2.599251 0.000000 1.883235 5.220616 4.492242 2.492556 3.435946 1.538729 3.287812 0.000000 5.516131 1.886367 3.137111 2.507262 3.249984 3.578118 1.538630 3.694711 0.000000 2.927275 5.285877 4.248286 2.122849 3.205144 1.105307 2.814735 2.178084 4.020832 0.000000 2.973515 6.101651 3.683016 2.082348 2.408573 1.102712 3.459293 2.177313 4.442905 1.792362 0.000000 5.937834 2.983357 2.467465 2.107653 2.681198 3.364490 1.105469 4.297427 2.165245 3.472973 4.048704 0.000000 4.682705 2.918349 3.737622 2.105988 3.373931 2.651693 1.102899 3.236899 2.184824 2.468734 3.655857 1.799726 0.000000 2.422130 4.520626 4.843881 2.818790 3.979905 2.214245 3.094034 1.100556 3.262370 2.555239 3.114335 4.184310 2.841710 0.000000 2.433760 5.512288 4.384117 2.808889 3.385905 2.201550 3.728054 1.099688 3.831265 3.105198 2.513723 4.706436 3.947960 1.812712 0.000000 6.184769 2.433232 2.648079 2.850225 3.106763 4.112295 2.197394 4.306476 1.097938 4.718553 4.790373 2.476146 3.104081 4.061279 4.206594 0.000000 4.912784 2.427959 3.817657 2.803098 3.660847 3.497345 2.212190 3.149525 1.099924 4.020887 4.398365 3.104805 2.575699 2.568435 3.196466 1.814597 0.000000 1.3742547 0.4909140 0.3783311 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14746 LenC2= 2812 LenP2D= 9473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.08D-03 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= 116 116 116 117 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1261.19828506121 -1261.23752844801 -0.039243386796 -1261.19966706168 0.037861386326 -1261.15540770418 0.044259357504 -1261.32873392133 -0.173326217153 -1261.33733653334 -0.008602612014 -1261.33827742532 -0.000940891978 -1261.33832007911 -0.000042653790 -1261.33832656427 -0.000006485161 -1261.33844642566 -0.000119861386 -1261.33844630710 0.000000118559 -1261.33844609664 0.000000210456 -1261.33844658625 -0.000000489603 -1261.33844660490 -0.000000018650 -1261.33844660569 -0.000000000799 -1261.33844660575 -0.000000000058 -1261.33844660576 -0.000000000012 -1261.33844661 17 1.258208334439e+03 -4.168462083547e+03 1.056528838449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29174349. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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. 6.11948075e-02 -6.44582735e-01 -7.94932222e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.027146813 -0.025968888 -0.012139105 0.036378450 -0.013103879 -0.013286501 0.035118922 0.054135147 0.020854271 0.015373069 -0.104266695 -0.003409637 -0.063201153 0.059528029 -0.027140551 -0.012181651 -0.010787541 -0.004040899 0.032083664 0.003599062 0.014945561 0.013986281 0.023217796 0.012984828 -0.025608359 0.004411882 0.013629543 0.006024338 -0.001271142 0.000428699 -0.003706479 0.005070381 -0.004701974 -0.001193939 0.005204658 0.001317003 -0.003837689 -0.004965894 -0.004482897 0.003467071 -0.000186245 0.003202723 0.000016776 0.005207709 -0.000487835 -0.001541940 0.003924907 0.001760480 -0.004030547 -0.003749288 0.000566291 0.104266695 0.024584747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.40279853379 -1261.40281092182 -0.000012388030 -1261.40281048201 0.000000439815 -1261.40281101167 -0.000000529661 -1261.40281109044 -0.000000078768 -1261.40281110405 -0.000000013614 -1261.40281110549 -0.000000001437 -1261.40281110565 -0.000000000166 -1261.40281110565 0.000000000006 -1261.40281111 9 1.257315844368e+03 -4.145650489243e+03 1.045774210404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29173706. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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 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 -100.709758 -100.703662 -18.798432 -14.131366 -14.093182 -9.983973 -9.978145 -9.977181 -9.975294 -9.188338 -9.182251 -7.014326 -7.008165 -7.000412 -7.000111 -6.994388 -6.994059 -1.062500 -0.904991 -0.798183 -0.790459 -0.719088 -0.710292 -0.626180 -0.600652 -0.545006 -0.489197 -0.482446 -0.457756 -0.439954 -0.435747 -0.398254 -0.388490 -0.383729 -0.376844 -0.366561 -0.355419 -0.339138 -0.280304 -0.273339 -0.272355 -0.267621 -0.251960 -0.208047 -0.115873 -0.052287 -0.040126 0.047596 0.060379 0.073043 0.085624 0.090431 0.102182 0.111005 0.130295 0.152835 0.157766 0.166729 0.186887 0.190498 0.214470 0.226593 0.233764 0.252543 0.263474 0.277329 0.300090 0.334904 0.341559 0.359588 0.369928 0.396305 0.425405 0.441924 0.492553 0.525777 0.541828 0.593698 0.634995 0.640354 0.649444 0.675841 0.682859 0.704705 0.716221 0.731075 0.750145 0.771598 0.833513 0.862111 0.867419 0.886714 0.931663 0.987105 1.003815 1.035954 1.044379 1.066853 1.089294 1.119805 1.185779 1.249202 1.336030 1.353809 1.609398 5.883991 5.886023 5.890543 5.891746 5.899807 5.907179 8.610676 8.662702 22.419040 22.460948 22.552022 22.587028 31.275903 31.415424 41.460204 217.479827 217.540075 137.017138 137.017150 29.117201 22.049539 22.045740 15.957941 15.957889 15.958000 15.957981 21.398427 21.398405 20.479578 20.479657 20.497639 20.498061 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1.257315844368D+03 PT1286.400S 2017-05-10T18:47:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O N N C C C C H H H H H H H H 0.003121 0.004680 -0.187480 -0.031872 0.039348 -0.341378 -0.377846 -0.638360 -0.614102 0.234259 0.271185 0.267328 0.251940 0.274639 0.285979 0.294264 0.264298 0.00000 -9.98397 -9.97814 -9.97718 -9.97529 -9.18834 -9.18225 -7.01433 -7.00817 -7.00041 -7.00011 -6.99439 -6.99406 -1.06250 -0.90499 -0.79818 -0.79046 -0.71909 -0.71029 -0.62618 -0.60065 -0.54501 -0.48920 -0.48245 -0.45776 -0.43995 -0.43575 -0.39825 -0.38849 -0.38373 -0.37684 -0.36656 -0.35542 -0.33914 -0.28030 -0.27334 -0.27236 -0.26762 -0.25196 -0.20805 -0.11587 -0.05229 -0.04013 0.04760 0.06038 0.07304 0.08562 0.09043 0.10218 0.11101 0.13029 0.15283 0.15777 0.16673 0.18689 0.19050 0.21447 0.22659 0.23376 0.25254 0.26347 0.27733 0.30009 0.33490 0.34156 0.35959 0.36993 0.39631 0.42541 0.44192 0.49255 0.52578 0.54183 0.59370 0.63499 0.64035 0.64944 0.67584 0.68286 0.70470 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.22403 0.97407 1.01225 1.08445 0.92688 1.78637 1.79946 1.80141 0.22895 0.22790 0.22777 0.71123 0.87791 0.90233 0.64762 0.90817 0.94995 0.74383 1.22403 0.97401 1.01238 1.08373 0.92636 1.78840 1.79631 1.80256 0.22882 0.22819 0.22773 0.73672 0.83753 0.91644 0.68948 0.84260 0.98140 1.13272 0.85893 0.98875 0.93060 1.02487 1.27141 1.00330 0.24574 0.42654 0.37648 1.15945 0.83081 0.85009 0.67723 0.95938 0.91244 1.12935 0.11598 0.02989 0.40827 1.16053 0.82957 0.96581 0.84594 1.04508 0.85545 0.77580 0.11836 0.11303 0.22801 1.17432 0.81427 0.73945 0.60611 0.80208 0.93123 0.90816 0.09636 0.13975 0.11551 1.17431 0.81429 0.73720 0.61031 0.81977 0.92003 0.90194 0.08687 0.18569 0.09646 1.17447 0.81414 0.73668 0.75994 0.75444 0.91277 0.91976 0.12512 0.20445 0.16456 1.17446 0.81414 0.73584 0.76724 0.77562 0.90080 0.90975 0.13107 0.22842 0.12901 0.50908 0.24489 0.50605 0.22306 0.50324 0.21698 0.50993 0.24951 0.51147 0.22168 0.50863 0.20950 0.50684 0.18671 0.51167 0.22903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O N N C C C C H H H H H H H H -0.034588 -0.040518 -0.259330 -0.072898 0.062410 -0.327259 -0.346879 -0.566334 -0.566336 0.246030 0.270891 0.279783 0.240554 0.266851 0.281872 0.306451 0.259300 0.00000 -3.75827724e-01 -7.31070067e-01 -1.53392080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9553 -1.8582 -0.3899 2.1254 -81.6724 -80.2027 -64.0300 -2.5820 -1.8656 0.8489 -6.3707 -4.9010 11.2717 -2.5820 -1.8656 0.8489 -3.6107 56.0375 -15.3651 -5.8083 49.8824 -12.6787 -2.8348 27.3653 -6.5462 3.5529 -2421.2624 -949.1390 -222.9589 -111.6843 -148.0994 -121.9939 68.2311 -133.9545 68.4090 -566.5265 -416.7442 -179.4065 35.0399 -47.8952 -25.7601 0 -1261.4028111 7.011E-9 2.454E-5 -4.7364396,-3.6437989,8.3802386,-1.9196317,-1.3870519,0.6311229 C01 [X(C4H8Cl2N2O1)] -0.3758277 -0.7310701 -0.1533921 @ -0.000026651 -0.000027760 -0.000008599 0.000037993 -0.000017592 -0.000007095 -0.000093808 -0.000040798 -0.000015235 -0.000030079 -0.000015346 0.000011747 0.000068407 0.000028844 0.000027656 0.000018469 0.000028108 -0.000041863 0.000002817 0.000018580 0.000017201 0.000049437 0.000015116 0.000014519 -0.000025424 0.000030202 -0.000011046 0.000003541 0.000009798 0.000010944 -0.000004018 -0.000011044 0.000004119 -0.000008576 0.000005093 -0.000004663 0.000011971 -0.000000618 0.000004389 -0.000001505 -0.000011292 -0.000006058 -0.000002968 -0.000004044 0.000001045 0.000005173 -0.000009415 0.000003825 -0.000004780 0.000002170 -0.000000887 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000045205 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.96159999999998 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28629.inp" -scrdir="/scratch/" chk=000045205-Freq.chk nprocshared=8 mem=31GB #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 000045205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000118 0.000044 0.064811 0.021722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.696357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.1576341073 122 272 122 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.883906 0.000000 6.174621 4.638513 0.000000 4.140392 4.153548 2.246122 0.000000 4.992763 4.962775 1.284221 1.394565 0.000000 2.784323 5.137043 3.572070 1.474504 2.423624 0.000000 4.979655 2.785387 2.695138 1.484029 2.513138 2.599251 0.000000 1.883235 5.220616 4.492241 2.492555 3.435945 1.538728 3.287811 0.000000 5.516130 1.886367 3.137111 2.507262 3.249983 3.578118 1.538630 3.694710 0.000000 2.927275 5.285878 4.248285 2.122849 3.205144 1.105306 2.814736 2.178083 4.020832 0.000000 2.973515 6.101651 3.683016 2.082347 2.408572 1.102711 3.459292 2.177312 4.442904 1.792361 0.000000 5.937834 2.983357 2.467465 2.107653 2.681198 3.364490 1.105469 4.297427 2.165245 3.472973 4.048703 0.000000 4.682705 2.918350 3.737622 2.105988 3.373931 2.651692 1.102899 3.236898 2.184824 2.468734 3.655856 1.799727 0.000000 2.422130 4.520627 4.843881 2.818790 3.979905 2.214245 3.094033 1.100556 3.262370 2.555239 3.114334 4.184310 2.841710 0.000000 2.433759 5.512288 4.384116 2.808889 3.385905 2.201550 3.728054 1.099688 3.831264 3.105197 2.513722 4.706436 3.947959 1.812711 0.000000 6.184769 2.433233 2.648079 2.850226 3.106763 4.112296 2.197394 4.306476 1.097938 4.718553 4.790372 2.476145 3.104081 4.061280 4.206594 0.000000 4.912784 2.427959 3.817657 2.803098 3.660846 3.497345 2.212190 3.149525 1.099924 4.020888 4.398364 3.104804 2.575699 2.568436 3.196466 1.814597 0.000000 C4H8Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.96159999999998 AuxInfo=1/0/N:8,9,6,7,1,2,5,4,3/E:(1,2)(3,4)(5,6)/CRV:7.2,9.1/rA:17ClClO1NN2CCCCHHHHHHHH/rB:;;;s3s4;s4;s4;s1s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.3742547 0.4909140 0.3783312 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= 14746 LenC2= 2812 LenP2D= 9473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.08D-03 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= 117 117 117 117 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1261.24662456025 -1261.25576832710 -0.009143766850 -1261.23680054595 0.018967781154 -1261.04962700940 0.187173536545 -1261.39464724184 -0.345020232441 -1261.40048006873 -0.005832826883 -1261.40268463881 -0.002204570082 -1261.40277326408 -0.000088625271 -1261.40278222320 -0.000008959123 -1261.40279965622 -0.000017433023 -1261.40279759723 0.000002058999 -1261.40279986920 -0.000002271976 -1261.40279985645 0.000000012750 -1261.40279989230 -0.000000035849 -1261.40279989349 -0.000000001195 -1261.40279989369 -0.000000000192 -1261.40279989366 0.000000000026 -1261.40279989 17 1.257315833572e+03 -4.145650543351e+03 1.045774275779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29173906. IVT= 65144 IEndB= 65144 NGot= 4160749568 MDV= 4132533169 LenX= 4132533169 LenY= 4132517844 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= 4160749272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29159929. 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= 6.36D-15 1.85D-09 XBig12= 1.52D+02 7.30D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.36D-15 1.85D-09 XBig12= 1.47D+02 3.46D+00. 51 vectors produced by pass 2 Test12= 6.36D-15 1.85D-09 XBig12= 5.86D-01 9.36D-02. 51 vectors produced by pass 3 Test12= 6.36D-15 1.85D-09 XBig12= 3.52D-04 2.89D-03. 32 vectors produced by pass 4 Test12= 6.36D-15 1.85D-09 XBig12= 6.36D-08 2.72D-05. 3 vectors produced by pass 5 Test12= 6.36D-15 1.85D-09 XBig12= 5.65D-12 3.20D-07. 1 vectors produced by pass 6 Test12= 6.36D-15 1.85D-09 XBig12= 7.00D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.931 -4.097 83.776 2.245 -7.094 53.726 184.467 -26.455 163.301 11.815 -29.757 88.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT288.300S 2017-05-10T18:48:53.000+02:00 -100.70976 -100.70366 -18.79843 -14.13136 -14.09317 -9.98398 -9.97815 -9.97718 -9.97529 -9.18834 -9.18225 -7.01433 -7.00816 -7.00041 -7.00011 -6.99438 -6.99406 -1.06249 -0.90499 -0.79819 -0.79046 -0.71909 -0.71029 -0.62618 -0.60065 -0.54500 -0.48920 -0.48245 -0.45776 -0.43996 -0.43575 -0.39826 -0.38849 -0.38373 -0.37684 -0.36656 -0.35542 -0.33913 -0.28030 -0.27334 -0.27235 -0.26762 -0.25195 -0.20804 -0.11587 -0.05228 -0.04013 0.04761 0.06037 0.07304 0.08560 0.09043 0.10217 0.11101 0.13030 0.15284 0.15778 0.16672 0.18689 0.19049 0.21446 0.22659 0.23377 0.25254 0.26346 0.27731 0.30009 0.33490 0.34155 0.35958 0.36991 0.39626 0.42539 0.44191 0.49254 0.52578 0.54181 0.59369 0.63499 0.64034 0.64944 0.67584 0.68288 0.70470 0.71621 0.73107 0.75014 0.77162 0.83351 0.86211 0.86740 0.88671 0.93165 0.98709 1.00381 1.03595 1.04438 1.06686 1.08931 1.11980 1.18577 1.24920 1.33602 1.35381 1.60941 5.88399 5.88598 5.89054 5.89169 5.89980 5.90721 8.61068 8.66270 22.41904 22.46094 22.55202 22.58703 31.27591 31.41543 41.46021 217.47983 217.54007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O N N C C C C H H H H H H H H -0.034577 -0.040501 -0.259331 -0.072895 0.062416 -0.327480 -0.346926 -0.566148 -0.566349 0.246061 0.270948 0.279821 0.240562 0.266812 0.281837 0.306448 0.259303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O N N C C C C -0.034577 -0.040501 -0.259331 -0.072895 0.062416 0.189530 0.173457 -0.017499 -0.000599 0.00000 4.78585427e-01 -6.38216651e-01 2.50959354e-01 1.07930704e+02 -4.09706929e+00 8.37760093e+01 2.24471048e+00 -7.09352481e+00 5.37255677e+01 -5.9442 -3.4345 -0.0017 0.0011 0.0030 9.4026 39.8036 66.2447 70.2509 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 39.7799 66.2296 70.2399 81.9153 105.3167 190.6602 219.6468 246.3786 311.9738 355.1714 383.1157 447.1347 645.6540 687.4914 715.5816 774.1265 779.8818 846.0765 943.7758 992.1744 1041.1096 1049.5434 1059.9537 1124.6835 1220.4590 1239.4374 1259.6222 1262.4712 1299.3338 1326.5317 1339.6743 1358.1166 1364.9955 1440.8403 1453.8284 1458.2060 1464.2549 3017.5490 3019.2203 3057.4510 3069.1767 3093.0918 3095.7748 3145.9909 3160.9712 11.1461 4.1339 2.3007 3.2597 5.2757 4.9623 8.4943 4.5714 6.2596 5.2572 3.0447 6.8045 5.9706 6.6279 3.1413 1.4409 1.1762 4.6803 2.7706 1.4891 2.6687 3.6546 1.8294 1.3228 1.7665 1.8985 1.2046 1.2082 1.2714 1.7057 1.7103 1.5185 1.5611 1.0940 1.0810 1.0932 1.0930 1.0608 1.0606 1.0568 1.0575 1.1027 1.1028 1.1120 1.1110 0.0104 0.0107 0.0067 0.0129 0.0345 0.1063 0.2414 0.1635 0.3589 0.3907 0.2633 0.8015 1.4664 1.8457 0.9477 0.5088 0.4215 1.9740 1.4540 0.8637 1.7043 2.3718 1.2110 0.9858 1.5502 1.7183 1.1261 1.1345 1.2646 1.7685 1.8085 1.6502 1.7137 1.3381 1.3461 1.3695 1.3808 5.6909 5.6965 5.8206 5.8689 6.2158 6.2268 6.4842 6.5403 1.1623 4.5776 1.9036 3.6417 6.2334 1.2841 6.9852 0.5095 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