Gaussian 09 GINC-KIMIK2132 CBGUSER 000081070 EM64L-G09RevD.01 11-Jun-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 227.00049999999987 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7199.inp" -scrdir="/scratch/" chk=000081070.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 000081070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 6 6 6 7 8 9 10 10 11 13 13 13 14 14 14 8 9 7 13 12 14 12 7 8 12 9 10 11 11 15 16 17 18 19 20 21 22 1.7274 1.7255 1.3657 1.4247 1.3659 1.4316 1.2348 1.3949 1.3949 1.4604 1.3948 1.3949 1.3948 1.3949 1.0871 1.0871 1.0944 1.0944 1.0936 1.094 1.0932 1.094 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 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 A29 A30 A31 A32 A33 A34 A35 7 12 7 7 8 3 3 6 1 1 6 2 2 7 8 8 11 9 9 10 4 4 5 3 3 3 17 17 18 4 4 4 20 20 21 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 8 12 12 6 9 9 6 10 10 7 11 11 11 15 15 10 16 16 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 116.9025 116.6312 120.0026 119.1056 120.8918 119.8059 120.1949 119.9992 121.6145 118.3916 119.9939 121.111 118.8869 120.002 120.0035 120.9209 119.0755 119.9988 120.8808 119.1205 124.4578 111.3416 124.2005 110.6067 111.2008 108.1794 109.7977 108.4602 108.5155 110.1243 108.1448 110.1754 108.8051 110.7165 108.8128 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 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 D36 D37 D38 13 13 7 7 7 14 14 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 6 6 2 2 7 7 8 8 15 15 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 12 12 14 14 14 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 17 18 19 5 6 20 21 22 3 9 3 9 1 10 1 10 4 5 4 5 2 11 2 11 11 15 11 15 10 16 10 16 9 16 9 16 -89.9998 90.0268 65.549 -56.7251 -175.7956 -0.0016 -179.9426 -61.4345 179.7913 60.9783 -179.9782 -0.0047 0.0204 179.9939 -179.982 -0.01 0.0194 179.9914 -60.0622 119.9965 119.9363 -60.0049 -0.0356 179.9928 179.9911 0.0195 179.9829 -0.0167 0.01 -179.9896 -179.9917 0.012 -0.0195 179.9843 0.0047 -179.9989 -179.9957 0.0006 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 105 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5325 LenP2D= 17572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.03D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00777 0.01281 0.01691 0.01956 0.02096 0.02146 0.02157 0.02158 0.02171 0.02173 0.02236 0.02336 0.02366 0.05344 0.10022 0.10253 0.10695 0.10785 0.12844 0.15380 0.15986 0.15990 0.16010 0.16026 0.16078 0.16159 0.18551 0.21729 0.23075 0.24572 0.24941 0.24989 0.25010 0.25211 0.25343 0.25937 0.27004 0.30577 0.32741 0.34303 0.34336 0.34356 0.34376 0.34420 0.34753 0.35157 0.35271 0.37998 0.38661 0.41172 0.42865 0.45049 0.46378 0.46901 0.47566 0.50974 0.51344 0.53283 0.88511 RFO step: Lambda=-1.92405720D-07. 1 2 3 0.00204559 0.00000208 0.00000000 0.00000159 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A29 A30 A31 A32 A33 A34 A35 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 D36 D37 D38 3.44026 3.42970 2.64132 2.81036 2.61547 2.80706 2.36776 2.69300 2.66808 2.84455 2.67596 2.66098 2.65874 2.66734 2.06501 2.06626 2.08640 2.08828 2.07788 2.08354 2.07531 2.08392 2.02637 2.01960 2.07423 2.05171 2.15640 2.07049 2.13080 2.07801 2.10168 2.05418 2.12679 2.08390 2.08008 2.11895 2.08018 2.09977 2.10323 2.08819 2.09548 2.09950 2.16340 1.94192 2.17782 1.90641 1.93221 1.83002 1.94251 1.92901 1.92057 1.92019 1.82493 1.91958 1.94389 1.91064 1.94322 -1.76941 1.46766 1.15361 -0.99131 -3.06193 0.04253 -3.10865 -1.05810 3.13593 1.04788 -3.04767 0.00138 0.13633 -3.09781 -3.11006 -0.00444 -0.01358 3.09203 -2.05908 1.07283 1.12709 -2.02419 -0.07160 3.04556 -3.11732 -0.00015 3.11271 -0.02901 0.00616 -3.13556 3.11908 -0.01761 0.00186 -3.13483 -0.00477 3.13191 3.13696 -0.00955 -0.00005 -0.00011 -0.00002 0.00009 -0.00003 0.00002 -0.00003 0.00006 0.00003 0.00005 0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00003 -0.00002 0.00002 0.00000 0.00013 -0.00012 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00006 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00008 -0.00004 0.00014 -0.00007 0.00013 -0.00011 -0.00012 -0.00011 -0.00015 -0.00009 -0.00007 -0.00005 0.00009 -0.00003 -0.00005 -0.00006 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00020 -0.00001 -0.00001 -0.00001 0.00006 0.00015 -0.00010 -0.00004 -0.00021 0.00009 0.00011 -0.00010 0.00000 0.00010 -0.00009 0.00005 0.00004 -0.00008 0.00007 0.00000 0.00002 -0.00006 0.00004 -0.00003 -0.00010 0.00009 0.00003 0.00011 -0.00009 -0.00006 0.00002 -0.00006 -0.00003 0.00018 -0.00005 0.00144 0.00127 0.00084 0.00089 0.00100 0.00008 -0.00036 0.00021 0.00027 0.00035 -0.00029 -0.00014 -0.00099 -0.00083 0.00009 0.00005 0.00083 0.00079 0.00162 0.00118 0.00089 0.00045 0.00006 0.00028 -0.00011 0.00011 0.00002 0.00006 0.00006 0.00010 0.00023 0.00016 0.00001 -0.00006 -0.00009 -0.00003 -0.00013 -0.00006 -0.00007 -0.00025 0.00000 0.00019 0.00000 0.00004 0.00004 0.00012 0.00006 0.00018 0.00014 -0.00010 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00002 0.00005 -0.00001 -0.00029 0.00007 -0.00008 0.00018 -0.00008 0.00054 -0.00052 -0.00003 -0.00013 0.00003 0.00010 -0.00006 0.00006 0.00001 -0.00002 0.00009 -0.00007 0.00003 0.00003 -0.00006 0.00002 -0.00028 0.00027 -0.00003 -0.00019 -0.00001 0.00005 0.00019 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00007 -0.00003 -0.00031 -0.00012 0.00114 0.00122 0.00133 -0.00023 0.00015 0.00104 0.00104 0.00110 -0.00009 -0.00031 -0.00081 -0.00102 0.00014 0.00033 0.00091 0.00109 0.00057 0.00095 -0.00018 0.00020 -0.00052 -0.00008 -0.00036 0.00008 0.00007 -0.00005 -0.00011 -0.00023 0.00058 0.00046 0.00014 0.00002 -0.00012 -0.00001 -0.00001 0.00011 0.00014 -0.00017 -0.00004 0.00033 -0.00007 0.00017 -0.00008 -0.00001 -0.00006 0.00003 0.00005 -0.00017 -0.00008 0.00010 -0.00002 -0.00002 -0.00008 -0.00001 0.00001 -0.00006 0.00002 -0.00005 -0.00049 0.00006 -0.00009 0.00017 -0.00002 0.00070 -0.00062 -0.00007 -0.00034 0.00013 0.00022 -0.00015 0.00006 0.00011 -0.00011 0.00014 -0.00003 -0.00005 0.00011 -0.00005 0.00004 -0.00035 0.00031 -0.00006 -0.00029 0.00008 0.00007 0.00030 -0.00009 -0.00005 0.00001 -0.00012 -0.00003 0.00025 -0.00008 0.00113 0.00116 0.00198 0.00212 0.00233 -0.00016 -0.00022 0.00125 0.00131 0.00145 -0.00038 -0.00044 -0.00179 -0.00185 0.00023 0.00038 0.00174 0.00188 0.00219 0.00213 0.00071 0.00065 -0.00046 0.00020 -0.00047 0.00018 0.00008 0.00001 -0.00005 -0.00013 0.00080 0.00062 0.00015 -0.00003 -0.00022 -0.00003 -0.00014 0.00005 3.44040 3.42953 2.64128 2.81069 2.61541 2.80724 2.36769 2.69300 2.66802 2.84458 2.67601 2.66081 2.65866 2.66744 2.06499 2.06625 2.08632 2.08827 2.07789 2.08348 2.07533 2.08387 2.02588 2.01966 2.07414 2.05188 2.15638 2.07118 2.13018 2.07794 2.10134 2.05431 2.12701 2.08374 2.08014 2.11906 2.08007 2.09991 2.10321 2.08814 2.09559 2.09945 2.16344 1.94157 2.17813 1.90635 1.93192 1.83009 1.94258 1.92931 1.92048 1.92014 1.82494 1.91946 1.94386 1.91089 1.94315 -1.76828 1.46882 1.15559 -0.98920 -3.05960 0.04237 -3.10887 -1.05685 3.13724 1.04933 -3.04806 0.00094 0.13453 -3.09966 -3.10982 -0.00406 -0.01184 3.09392 -2.05689 1.07496 1.12780 -2.02354 -0.07206 3.04576 -3.11779 0.00004 3.11279 -0.02901 0.00611 -3.13569 3.11988 -0.01699 0.00201 -3.13487 -0.00498 3.13188 3.13682 -0.00950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000030 0.008224 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.574169e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 6 6 6 7 8 9 10 10 11 13 13 13 14 14 14 8 9 7 13 12 14 12 7 8 12 9 10 11 11 15 16 17 18 19 20 21 22 1.8205 1.8149 1.3977 1.4872 1.384 1.4854 1.253 1.4251 1.4119 1.5053 1.4161 1.4081 1.4069 1.4115 1.0928 1.0934 1.1041 1.1051 1.0996 1.1026 1.0982 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 A29 A30 A31 A32 A33 A34 A35 7 12 7 7 8 3 3 6 1 1 6 2 2 7 8 8 11 9 9 10 4 4 5 3 3 3 17 17 18 4 4 4 20 20 21 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 8 12 12 6 9 9 6 10 10 7 11 11 11 15 15 10 16 16 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 116.1025 115.7144 118.8448 117.5544 123.5528 118.6302 122.0861 119.0614 120.4174 117.6959 121.856 119.3986 119.18 121.4068 119.1858 120.3078 120.5065 119.6444 120.0624 120.2926 123.954 111.2637 124.7799 109.2294 110.7077 104.8522 111.2977 110.5244 110.0408 110.0191 104.5608 109.984 111.3768 109.4714 111.3385 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 13 13 7 7 7 14 14 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 6 6 2 2 7 7 8 8 15 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 12 12 14 14 14 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 17 18 19 5 6 20 21 22 3 9 3 9 1 10 1 10 4 5 4 5 2 11 2 11 11 15 11 15 10 16 10 16 9 16 9 -101.38 84.0909 66.097 -56.7981 -175.4356 2.4365 -178.1126 -60.6246 179.6758 60.0391 -174.6188 0.0789 7.8109 -177.4914 -178.1931 -0.2546 -0.778 177.1605 -117.9765 61.4689 64.5773 -115.9773 -4.1027 174.498 -178.609 -0.0084 178.3451 -1.6624 0.3529 -179.6546 178.71 -1.0092 0.1064 -179.6128 -0.2732 179.4454 179.7343 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.241713 0.000000 5.117926 2.988056 0.000000 4.006850 5.441734 2.831410 0.000000 3.162645 6.104335 3.703218 2.301954 0.000000 2.730545 4.014239 2.388450 2.334633 2.384254 0.000000 4.020521 2.722142 1.365720 2.916314 3.434886 1.394875 0.000000 1.727440 4.515063 3.661439 3.423429 3.081220 1.394867 2.416019 0.000000 4.516777 1.725504 2.393090 4.222343 4.660628 2.415942 1.394825 2.789759 0.000000 2.687226 3.994011 4.155381 4.587348 4.406422 2.415910 2.789666 1.394872 2.415914 0.000000 3.991236 2.692235 3.664390 4.908992 5.052761 2.789688 2.415910 2.416035 1.394799 1.394875 0.000000 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97467 1.00926 1.09274 0.91924 1.79490 1.79157 1.80217 0.22730 0.22767 0.22730 0.83076 0.78764 0.91665 0.75707 0.69381 0.94295 0.74382 1.22404 0.97451 1.00965 1.09032 0.92103 1.79281 1.79372 1.80213 0.22763 0.22743 0.22752 0.80300 0.81543 0.91390 0.71739 0.73521 0.95215 1.13216 0.85957 0.93151 0.89172 1.35912 1.03117 1.09699 0.45453 0.19997 0.29861 1.13233 0.85931 0.95225 0.86909 1.08322 1.19347 1.17060 0.23816 0.37000 0.33769 1.13252 0.85914 0.97712 0.85349 1.21498 1.07654 1.09261 0.34029 0.37524 0.28546 1.17419 0.81377 0.75648 0.35086 0.91042 0.92158 0.83943 -0.06784 -0.28795 0.21002 1.17432 0.81380 0.76984 0.24706 0.93253 0.80668 0.83987 -0.17107 0.00911 0.16863 1.17433 0.81381 0.74278 0.70962 0.89393 0.87245 0.83927 0.09803 0.00063 0.25100 1.17431 0.81386 0.74399 0.66968 0.87606 0.88597 0.85719 0.02447 0.06882 0.26470 1.17433 0.81406 0.75268 0.50609 0.90073 0.95396 0.78368 -0.04451 0.16423 0.22244 1.17436 0.81404 0.75565 0.50296 0.95537 0.90533 0.76946 0.15397 -0.05026 0.21831 1.17449 0.81383 0.79902 0.25654 0.91556 0.77170 0.80968 0.08829 0.16870 0.08804 1.17429 0.81432 0.74818 0.67556 0.98115 0.92562 0.75786 0.19165 0.17694 0.08905 1.17428 0.81435 0.75184 0.65672 0.71835 0.96036 0.99008 0.05940 0.18471 0.20266 0.51400 0.22188 0.51384 0.22305 0.51863 0.25095 0.51753 0.25437 0.51607 0.24183 0.51422 0.24779 0.51536 0.24318 0.51371 0.24269 -0.4254 0.8963 0.0264 0.9925 -86.2010 -88.4468 -97.1880 10.6202 -7.0227 5.9972 4.4109 2.1651 -6.5761 10.6202 -7.0227 5.9972 60.4859 29.0417 -1.8361 10.1005 8.9052 -24.7970 11.5254 15.6776 10.5295 -3.2809 -2218.5332 -1665.6827 -297.8516 226.7999 -85.2421 164.8520 37.3006 -27.1284 8.0537 -637.5974 -457.1213 -337.8159 -1.4135 -10.2675 49.3845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428377 0.000000 5.237782 3.076723 0.000000 3.219436 6.161849 3.701100 0.000000 4.048576 5.750812 3.053164 2.328663 0.000000 2.812542 4.121304 2.427613 2.385908 2.446932 0.000000 4.131274 2.796839 1.397727 3.449455 3.114997 1.425075 0.000000 1.820509 4.608707 3.709657 3.084741 3.536447 1.411886 2.442464 0.000000 4.613717 1.814918 2.462032 4.659618 4.451316 2.448779 1.416057 2.794067 0.000000 2.771282 4.103961 4.237569 4.407472 4.762909 2.464721 2.843072 1.408128 2.436454 0.000000 4.092267 2.786277 3.746623 5.054631 5.132972 2.841810 2.461938 2.431786 1.406942 1.411494 0.000000 3.181312 5.296659 2.798639 1.384049 1.252966 1.505273 2.506256 2.570713 3.808604 3.863119 4.345489 0.000000 6.090306 3.506233 1.487178 4.673255 3.254787 3.389240 2.448361 4.637288 3.279770 5.131544 4.569144 3.539075 0.000000 4.272082 7.457639 4.716706 1.485435 2.745166 3.760263 4.746868 4.479123 6.045632 5.844104 6.514293 2.430262 5.463255 0.000000 2.884482 4.966204 5.329986 5.154132 5.649354 3.450582 3.935794 2.174850 3.430876 1.092755 2.180000 4.743236 6.200426 6.545366 0.000000 4.949424 2.910483 4.629372 6.122625 6.203762 3.935193 3.448735 3.427070 2.171712 2.178272 1.093420 5.438671 5.362253 7.590820 2.517771 0.000000 5.730873 4.346479 2.124203 4.392099 2.531950 3.284870 2.771621 4.509724 3.776573 5.193849 4.887020 3.141103 1.104074 5.036203 6.218228 5.762161 0.000000 6.483634 2.923489 2.143624 5.523872 4.113665 3.858499 2.727189 4.906219 3.079180 5.117561 4.335951 4.328563 1.105072 6.436020 6.140592 4.956996 1.823860 0.000000 6.986970 4.100189 2.063749 5.160312 3.822881 4.255759 3.323867 5.577070 4.156815 6.114237 5.510534 4.189842 1.099565 5.760105 7.197518 6.270985 1.810883 1.806386 0.000000 5.173226 7.429792 4.486546 2.131547 2.720922 4.122706 4.839777 5.097326 6.214178 6.421098 6.896429 2.725644 5.085988 1.102562 7.231821 7.975034 4.690692 6.137745 5.189189 0.000000 4.602738 8.081105 5.470455 2.057383 3.807158 4.441680 5.445655 4.986191 6.660256 6.296725 7.031796 3.303780 6.368095 1.098207 6.907221 8.073003 6.038186 7.332541 6.627417 1.817802 0.000000 4.175325 7.995354 5.286428 2.131257 2.741810 4.099444 5.214417 4.676332 6.500543 6.083087 6.874760 2.720983 5.840810 1.102763 6.706706 7.956049 5.225292 6.773001 6.219399 1.800642 1.817553 0.000000 0.7582705 0.4009643 0.2828019 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5290 LenP2D= 17294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1492.36594948764 -1492.32227558372 0.043673903929 -1492.48343336672 -0.161157783006 -1492.09269269037 0.390740676347 -1492.58358855886 -0.490895868482 -1492.61375045349 -0.030161894631 -1492.61639060991 -0.002640156421 -1492.61643219915 -0.000041589239 -1492.61644073912 -0.000008539966 -1492.61644257800 -0.000001838881 -1492.61654428658 -0.000101708583 -1492.61654443174 -0.000000145164 -1492.61654430039 0.000000131348 -1492.61654453686 -0.000000236465 -1492.61654454844 -0.000000011582 -1492.61654454878 -0.000000000341 -1492.61654454888 -0.000000000103 -1492.61654454889 -0.000000000005 -1492.61654455 18 1.488508804362e+03 -5.763683559836e+03 1.663471132522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67379679e-01 3.52646372e-01 1.03916567e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027005898 -0.029981636 0.002235769 -0.026561071 0.030527815 -0.003269174 0.005482178 0.015793442 -0.026798880 -0.015671694 0.000011809 -0.016637617 0.020394051 -0.004579741 0.021609519 -0.001105940 -0.006763965 -0.003981115 -0.006674054 -0.000112390 0.001079983 -0.020799071 0.012489756 -0.000454495 0.006457807 -0.022378131 0.001842063 -0.006534584 -0.008999089 -0.000123862 -0.005725398 -0.005192488 -0.001404668 0.001352285 0.004743233 -0.003631355 0.001431691 0.011413030 0.017954923 0.020199389 0.007838970 -0.002218355 0.000699534 -0.004783504 0.000032205 -0.004926227 0.000788764 -0.000537642 0.005442378 -0.003612968 0.007361938 -0.007122938 -0.000323341 0.005643016 0.000927906 0.003892084 -0.003814531 0.004142566 0.001644614 0.006512103 -0.004130045 0.001531398 -0.005158338 0.005715341 -0.003947662 0.003758513 0.030527815 0.011368374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1492.63670656317 -1492.63676072063 -0.000054157455 -1492.63675614446 0.000004576164 -1492.63676142232 -0.000005277859 -1492.63684563305 -0.000084210731 -1492.63684553080 0.000000102253 -1492.63684561588 -0.000000085076 -1492.63684583085 -0.000000214969 -1492.63684587353 -0.000000042687 -1492.63684587382 -0.000000000285 -1492.63684587393 -0.000000000116 -1492.63684587396 -0.000000000026 -1492.63684587396 0.000000000001 -1492.63684587 13 1.487426517362e+03 -5.709346086052e+03 1.637085543076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719199 -100.717141 -18.819780 -18.794752 -18.774831 -10.047589 -9.997899 -9.991093 -9.985063 -9.956885 -9.956209 -9.946573 -9.944952 -9.941148 -9.198036 -9.196091 -7.024062 -7.022099 -7.010064 -7.009459 -7.008070 -7.007573 -1.022875 -0.974318 -0.943511 -0.836828 -0.806716 -0.764118 -0.727884 -0.685396 -0.666013 -0.638947 -0.599120 -0.557033 -0.527170 -0.486954 -0.474774 -0.469089 -0.440650 -0.428718 -0.421677 -0.414750 -0.410470 -0.396630 -0.386965 -0.374085 -0.371275 -0.362668 -0.350851 -0.330351 -0.314928 -0.313145 -0.284623 -0.282241 -0.280939 -0.265301 -0.258469 -0.240778 -0.234743 -0.226761 -0.086412 -0.065186 -0.049499 -0.033900 -0.025364 0.038182 0.040123 0.070939 0.089137 0.109967 0.117921 0.133861 0.147697 0.159173 0.161402 0.164266 0.172129 0.181942 0.189289 0.204789 0.215181 0.225213 0.232887 0.240861 0.256437 0.264343 0.267547 0.271367 0.279561 0.304701 0.308218 0.327135 0.335141 0.339978 0.344189 0.364027 0.372026 0.378396 0.389755 0.393652 0.406784 0.419238 0.436804 0.437264 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0.35125 0.18421 0.10711 0.13469 -0.38283 -0.02789 -0.13201 0.02120 0.37993 0.39889 -0.07511 -0.00372 -0.00354 -0.00347 -0.00784 0.02380 0.03135 0.00415 0.01777 -0.00081 -0.17881 0.00160 -0.00615 0.01686 0.00054 0.00489 0.00160 0.00103 0.06007 -0.00097 -0.00425 0.00079 0.00352 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97483 1.00987 1.09196 0.92567 1.79201 1.79288 1.80244 0.22801 0.22797 0.22764 0.78791 0.79911 0.91603 0.75006 0.76224 0.96622 0.74384 1.22401 0.97477 1.01004 1.09104 0.92613 1.79041 1.79452 1.80239 0.22821 0.22774 0.22774 0.76722 0.82072 0.91426 0.71326 0.78958 0.97091 1.13232 0.85942 0.94118 0.91040 1.35983 1.00441 1.06711 0.46692 0.22422 0.31358 1.13244 0.85924 0.95740 0.88503 1.02146 1.23900 1.14847 0.20847 0.45061 0.33293 1.13255 0.85913 0.97685 0.86722 1.24716 1.02555 1.09834 0.40114 0.33996 0.28643 1.17429 0.81383 0.75335 0.42304 0.89117 0.90315 0.82971 -0.05877 -0.30146 0.21551 1.17441 0.81384 0.76699 0.32402 0.92187 0.78900 0.82649 -0.13716 0.00905 0.18266 1.17447 0.81384 0.74284 0.72744 0.85049 0.85758 0.82903 0.05331 -0.01692 0.24822 1.17445 0.81390 0.74164 0.69678 0.82829 0.87455 0.84792 -0.00774 0.06802 0.26325 1.17436 0.81410 0.75334 0.51827 0.88965 0.94887 0.78285 -0.04089 0.16949 0.22815 1.17439 0.81408 0.75629 0.51857 0.95202 0.89394 0.76752 0.14486 -0.02613 0.21793 1.17459 0.81386 0.80000 0.27955 0.87684 0.76916 0.80383 0.07964 0.17359 0.06376 1.17439 0.81428 0.74963 0.69861 0.98169 0.92000 0.71938 0.18901 0.18184 0.08821 1.17437 0.81434 0.75325 0.67324 0.68626 0.95685 0.98616 0.06601 0.18384 0.20204 0.50985 0.22543 0.50966 0.22675 0.50861 0.23099 0.51162 0.26193 0.51324 0.24935 0.50930 0.24377 0.51263 0.24817 0.50933 0.24488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H -0.022705 -0.016786 -0.279398 -0.235056 -0.234348 0.356187 0.328833 -0.280305 -0.301052 -0.238180 -0.213471 0.165175 -0.517034 -0.496354 0.264717 0.263591 0.260405 0.226456 0.237407 0.246933 0.239200 0.245786 0.00000 5.57539956e-02 -1.93280167e-01 6.78654627e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1417 -0.4913 0.1725 0.5396 -83.3373 -90.4035 -96.4186 6.7429 -6.1708 3.2363 6.7158 -0.3504 -6.3655 6.7429 -6.1708 3.2363 92.8474 5.3800 6.2644 2.6864 -12.4982 -22.4377 13.4221 6.9820 12.9548 -13.3278 -2430.9615 -1563.7910 -349.7429 256.3184 42.0972 220.6731 -113.1354 102.4551 -158.1718 -694.6080 -506.1955 -326.7067 -67.8200 31.6297 55.5344 0 -1492.6368459 3.879E-9 4.334E-5 4.9930593,-0.2604969,-4.7325623,5.0131653,-4.5878198,2.4061008 C01 [X(C9H8Cl2O3)] 0.055754 -0.1932802 0.0678655 @ -0.000029181 0.000034776 0.000016166 0.000081103 -0.000069457 0.000000404 -0.000054442 -0.000025016 -0.000107290 -0.000036987 -0.000028849 0.000040457 0.000018440 -0.000030770 -0.000022598 0.000012669 -0.000084400 0.000009308 0.000091978 0.000040172 0.000035328 -0.000058921 -0.000059802 -0.000017268 -0.000130505 0.000079984 -0.000021406 0.000075389 -0.000010766 -0.000006128 0.000005580 0.000040619 0.000003564 0.000035796 0.000082209 -0.000001424 0.000001993 0.000014582 0.000134572 0.000024269 0.000035374 0.000029226 -0.000017123 0.000007071 -0.000004873 -0.000000149 -0.000008751 -0.000008564 -0.000006634 0.000002229 -0.000023256 0.000001349 -0.000004534 -0.000019505 -0.000015090 0.000010644 -0.000002427 -0.000005223 -0.000012704 -0.000008628 0.000012064 0.000003990 -0.000006571 -0.000006375 -0.000016601 -0.000019087 227.00049999999987 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000081070 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.00049999999987 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18246.inp" -scrdir="/scratch/" chk=000081070-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 000081070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 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| 0.000156 0.000054 0.023310 0.006326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.1971742041 172 392 172 60 60 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428377 0.000000 5.237782 3.076724 0.000000 3.219435 6.161849 3.701100 0.000000 4.048576 5.750812 3.053164 2.328663 0.000000 2.812541 4.121303 2.427613 2.385908 2.446933 0.000000 4.131274 2.796839 1.397727 3.449455 3.114997 1.425075 0.000000 1.820509 4.608707 3.709657 3.084741 3.536447 1.411885 2.442464 0.000000 4.613717 1.814917 2.462032 4.659618 4.451316 2.448778 1.416058 2.794067 0.000000 2.771283 4.103961 4.237569 4.407472 4.762910 2.464720 2.843073 1.408129 2.436454 0.000000 4.092267 2.786277 3.746623 5.054630 5.132972 2.841809 2.461938 2.431786 1.406942 1.411493 0.000000 3.181312 5.296659 2.798639 1.384049 1.252967 1.505274 2.506256 2.570713 3.808604 3.863119 4.345489 0.000000 6.090307 3.506234 1.487178 4.673255 3.254786 3.389240 2.448362 4.637288 3.279770 5.131544 4.569144 3.539075 0.000000 4.272081 7.457639 4.716706 1.485435 2.745166 3.760264 4.746868 4.479123 6.045632 5.844104 6.514293 2.430261 5.463255 0.000000 2.884483 4.966204 5.329986 5.154132 5.649354 3.450582 3.935795 2.174850 3.430876 1.092756 2.180001 4.743236 6.200427 6.545366 0.000000 4.949424 2.910482 4.629372 6.122624 6.203762 3.935193 3.448735 3.427069 2.171712 2.178271 1.093420 5.438670 5.362252 7.590819 2.517772 0.000000 5.730873 4.346480 2.124203 4.392099 2.531949 3.284871 2.771622 4.509724 3.776573 5.193849 4.887020 3.141103 1.104074 5.036202 6.218229 5.762161 0.000000 6.483635 2.923490 2.143623 5.523872 4.113664 3.858499 2.727189 4.906218 3.079180 5.117561 4.335951 4.328563 1.105071 6.436020 6.140592 4.956996 1.823860 0.000000 6.986970 4.100189 2.063749 5.160312 3.822881 4.255759 3.323867 5.577070 4.156816 6.114237 5.510534 4.189842 1.099565 5.760105 7.197519 6.270985 1.810883 1.806385 0.000000 5.173226 7.429792 4.486546 2.131547 2.720922 4.122706 4.839777 5.097326 6.214178 6.421099 6.896429 2.725643 5.085988 1.102562 7.231821 7.975033 4.690691 6.137744 5.189189 0.000000 4.602737 8.081105 5.470455 2.057383 3.807158 4.441680 5.445655 4.986191 6.660256 6.296725 7.031795 3.303780 6.368095 1.098207 6.907222 8.073003 6.038186 7.332541 6.627417 1.817802 0.000000 4.175324 7.995354 5.286428 2.131257 2.741810 4.099444 5.214417 4.676332 6.500543 6.083087 6.874760 2.720983 5.840810 1.102763 6.706706 7.956049 5.225292 6.773000 6.219400 1.800643 1.817554 0.000000 C9H8Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,1,2,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClClOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s6;s2s7;s8;s9s10;s4s5s6;s3;s4;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7582705 0.4009643 0.2828019 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= 5886 NPrTT= 29236 LenC2= 5290 LenP2D= 17294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1492.40229588062 -1492.31161565035 0.090680230266 -1492.50043355722 -0.188817906869 -1492.47890944249 0.021524114726 -1492.61422057172 -0.135311129230 -1492.63545348427 -0.021232912551 -1492.63642945373 -0.000975969451 -1492.63668352193 -0.000254068205 -1492.63669954027 -0.000016018340 -1492.63670387863 -0.000004338363 -1492.63686496414 -0.000161085503 -1492.63686492573 0.000000038402 -1492.63686505260 -0.000000126863 -1492.63686530930 -0.000000256703 -1492.63686533243 -0.000000023130 -1492.63686533404 -0.000000001606 -1492.63686533418 -0.000000000143 -1492.63686533419 -0.000000000014 -1492.63686533421 -0.000000000015 -1492.63686533 19 1.487426572085e+03 -5.709346280480e+03 1.637085668857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.74D-15 1.45D-09 XBig12= 3.03D+02 8.34D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 9.42D+01 1.89D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 5.77D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 7.07D-04 3.09D-03. 57 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.56D-07 4.79D-05. 9 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 1.76D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 5.69D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.186 -6.096 139.444 -1.662 -1.887 68.699 302.101 -22.902 261.715 -8.874 -10.844 123.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.100S 2017-06-11T15:54:51.000+02:00 -100.71919 -100.71713 -18.81978 -18.79475 -18.77482 -10.04759 -9.99791 -9.99110 -9.98507 -9.95689 -9.95622 -9.94657 -9.94496 -9.94115 -9.19803 -9.19608 -7.02406 -7.02209 -7.01006 -7.00945 -7.00806 -7.00756 -1.02287 -0.97432 -0.94351 -0.83683 -0.80672 -0.76412 -0.72789 -0.68540 -0.66601 -0.63895 -0.59912 -0.55703 -0.52717 -0.48695 -0.47477 -0.46909 -0.44065 -0.42872 -0.42168 -0.41475 -0.41047 -0.39663 -0.38696 -0.37408 -0.37127 -0.36267 -0.35085 -0.33035 -0.31493 -0.31314 -0.28462 -0.28224 -0.28094 -0.26530 -0.25847 -0.24077 -0.23474 -0.22676 -0.08641 -0.06519 -0.04950 -0.03390 -0.02537 0.03818 0.04012 0.07093 0.08914 0.10996 0.11792 0.13385 0.14770 0.15917 0.16139 0.16427 0.17212 0.18192 0.18929 0.20475 0.21515 0.22520 0.23289 0.24085 0.25642 0.26435 0.26755 0.27137 0.27956 0.30469 0.30820 0.32713 0.33513 0.33995 0.34418 0.36403 0.37203 0.37839 0.38973 0.39361 0.40676 0.41922 0.43678 0.43723 0.45873 0.46170 0.49442 0.52113 0.52567 0.53938 0.57704 0.59006 0.62100 0.63492 0.65166 0.66458 0.68788 0.69876 0.70797 0.71877 0.74959 0.76549 0.79283 0.81303 0.83135 0.84134 0.85381 0.88652 0.89798 0.91249 0.92639 0.95941 0.99602 1.00325 1.01956 1.03013 1.04969 1.07939 1.09367 1.11499 1.13034 1.15075 1.16932 1.18214 1.19083 1.24310 1.38246 1.64467 1.68001 1.75811 5.86919 5.87363 5.89379 5.90229 5.90725 5.91939 8.78835 8.84939 22.22420 22.49149 22.49796 22.52064 22.53270 22.55834 22.62950 22.65622 22.76199 41.48326 41.52052 41.55901 217.69137 217.75602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H -0.022603 -0.016760 -0.279352 -0.235051 -0.234349 0.356095 0.328722 -0.280332 -0.301020 -0.238241 -0.213420 0.165210 -0.517060 -0.496373 0.264743 0.263586 0.260418 0.226471 0.237384 0.246941 0.239195 0.245794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O O C C C C C C C C C -0.022603 -0.016760 -0.279352 -0.235051 -0.234349 0.356095 0.328722 -0.280332 -0.301020 0.026502 0.050166 0.165210 0.207213 0.235557 0.00000 -1.10527518e-01 1.44459576e-01 1.09775840e-01 1.71185642e+02 -6.09633624e+00 1.39443685e+02 -1.66198393e+00 -1.88659132e+00 6.86985837e+01 -7.4133 -5.0338 0.0019 0.0023 0.0024 9.7394 43.5505 61.5429 85.5009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5249 61.5388 85.4954 90.2059 104.7412 107.7128 130.0920 151.2264 184.1710 203.0105 225.8644 246.4874 282.4306 311.3217 314.0719 329.0072 405.4559 450.4828 528.9931 542.4609 579.9477 617.6314 688.9189 717.2127 763.1116 798.0336 805.9205 823.7863 920.3779 940.3962 956.1813 1066.9649 1110.4994 1111.5115 1124.2354 1148.5646 1152.0131 1159.5128 1217.5054 1233.8776 1347.0778 1380.8011 1415.1734 1427.9828 1441.7239 1452.6339 1460.0449 1460.5024 1472.5511 1554.2226 1580.6574 1624.0737 2984.2079 3008.2360 3089.4082 3112.2970 3135.3557 3157.4695 3166.6926 3186.1649 4.9743 4.8857 1.5157 5.4879 2.4594 3.1888 4.0914 1.1050 14.4661 6.2863 5.4950 8.0994 5.5289 10.1747 10.9730 5.3697 5.9845 6.1756 6.5811 7.8836 5.5903 6.5129 7.3013 8.3087 8.4499 6.7296 1.3753 7.5304 8.7344 1.3453 9.5405 7.5235 1.2745 1.2521 1.7847 1.5313 1.3304 2.1839 2.8036 3.4765 11.0601 3.0055 1.5883 1.7867 1.3871 1.0507 1.0520 1.0546 1.0553 7.3937 9.1227 10.3672 1.0297 1.0294 1.1060 1.1049 1.1030 1.1049 1.0889 1.0975 0.0056 0.0109 0.0065 0.0263 0.0159 0.0218 0.0408 0.0149 0.2891 0.1526 0.1652 0.2899 0.2598 0.5810 0.6377 0.3425 0.5797 0.7384 1.0851 1.3668 1.1078 1.4638 2.0417 2.5181 2.8992 2.5251 0.5263 3.0109 4.3593 0.7010 5.1393 5.0463 0.9261 0.9114 1.3290 1.1902 1.0403 1.7300 2.4485 3.1184 11.8248 3.3762 1.8741 2.1466 1.6987 1.3063 1.3213 1.3254 1.3482 10.5230 13.4292 16.1110 5.4030 5.4887 6.2194 6.3055 6.3884 6.4902 6.4338 6.5644 1.5753 2.8254 0.5059 2.0330 0.1303 7.8966 5.1477 0.7125 1.0759 1.7705 6.7708 1.1351 11.5590 2.5647 0.8480 5.9246 7.2132 7.1086 25.3212 11.2267 13.7352 8.7698 6.8303 15.5471 6.5272 15.0808 42.2317 20.8499 37.1077 0.9705 116.2504 57.2814 0.2577 2.3187 3.5236 7.6256 3.2824 146.7631 58.7133 230.3852 1.7919 97.7947 43.0253 30.0752 46.4251 12.4151 10.1849 12.1584 12.9856 8.6921 25.2493 199.9254 50.9564 29.0573 15.7432 19.3040 18.1732 12.9441 0.2006 0.7685 17 17 8 8 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