Gaussian 09 GINC-KIMIK2030 CBGUSER 000082288 EM64L-G09RevD.01 12-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 195.58079999999995 0 1 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,3,5,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23ClO1C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s6;s9;s10s12;s1s2s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-778.inp" -scrdir="/scratch/" chk=000082288.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000082288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R23 R24 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 14 4 5 9 7 10 6 14 8 11 8 15 16 12 17 13 18 19 20 21 13 22 23 1.7682 1.2445 1.4152 1.4044 1.4044 1.4045 1.4044 1.3953 1.4633 1.3918 1.495 1.3953 1.0881 1.0869 1.3951 1.0872 1.3952 1.0881 1.0946 1.0957 1.095 1.3918 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 4 4 5 3 3 7 3 3 6 5 5 8 4 4 8 6 6 7 3 3 12 4 4 13 6 6 6 19 19 20 9 9 13 10 10 12 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 9 9 7 10 10 6 14 14 8 11 11 8 15 15 7 16 16 12 17 17 13 18 18 19 20 21 20 21 21 13 22 22 12 23 23 2 5 5 119.2673 119.2717 121.461 119.2819 119.2791 121.439 120.6895 121.3195 117.991 120.0402 121.4416 118.5182 120.6814 120.5272 118.7914 120.0396 121.0361 118.9243 120.6837 121.8197 117.4965 120.6839 120.5343 118.7818 110.6046 111.7453 110.8025 107.1808 109.5044 106.8606 120.0475 119.9716 119.9808 120.0341 119.9539 120.012 120.307 121.0411 118.6519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 3 3 14 14 3 3 6 6 5 5 11 11 5 5 5 8 8 8 4 4 15 15 3 3 17 17 4 4 18 18 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 14 14 14 14 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 7 10 7 10 6 14 6 14 12 17 12 17 8 15 8 15 13 18 13 18 8 11 8 11 1 2 1 2 7 16 7 16 19 20 21 19 20 21 6 16 6 16 13 22 13 22 12 23 12 23 10 23 10 23 -0.0174 -179.9901 179.9854 0.0127 -0.0081 179.9894 179.989 -0.0134 0.0026 -179.8622 -179.9946 0.1406 0.0214 -179.9997 179.9935 -0.0277 -0.0254 179.9933 -179.9974 0.0213 0.0301 -179.9925 -179.9676 0.0098 89.9244 -89.9944 -90.078 90.0032 -0.0261 -179.9697 179.9959 0.0523 64.6024 -176.0761 -57.0259 -115.4199 3.9016 122.9518 0.0003 179.9451 -179.9789 -0.0341 -0.0055 -179.9721 179.865 -0.1017 0.0227 -179.9952 -179.9957 -0.0136 -0.0071 -179.9892 179.9595 -0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5287 LenP2D= 18192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.39D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00485 0.01659 0.01910 0.01993 0.02023 0.02046 0.02088 0.02090 0.02094 0.02109 0.02164 0.02168 0.02170 0.02181 0.02202 0.02367 0.07007 0.07193 0.07509 0.08246 0.14650 0.15728 0.15952 0.16000 0.16003 0.16009 0.16014 0.16096 0.16190 0.21987 0.22378 0.22749 0.22886 0.24474 0.24738 0.25088 0.25525 0.26824 0.31994 0.33531 0.34143 0.34279 0.34389 0.34971 0.35033 0.35111 0.35241 0.35249 0.35281 0.36623 0.39814 0.41895 0.42718 0.43696 0.44669 0.45561 0.45764 0.46161 0.46507 0.48616 0.53025 0.83180 RFO step: Lambda=-3.22175556D-08. 1 2 0.00045193 0.00000017 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A36 A37 A38 A39 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.66347 2.32017 2.73763 2.73680 2.71139 2.70468 2.70891 2.67979 2.80407 2.70631 2.86968 2.63243 2.07186 2.06986 2.64043 2.06558 2.63598 2.07172 2.08814 2.08283 2.08781 2.70156 2.06979 2.06935 2.06505 2.06080 2.15657 2.08008 2.09065 2.11236 2.12313 2.13066 2.02935 2.06274 2.14673 2.07347 2.11121 2.07469 2.09725 2.12307 2.06464 2.09546 2.10960 2.09093 2.08265 2.10730 2.07116 2.10467 1.96001 1.92790 1.94019 1.88418 1.86037 1.88810 2.10939 2.08755 2.08624 2.08823 2.10329 2.09162 2.04430 1.97408 2.26019 -0.00431 -3.13087 3.09661 -0.02996 0.04126 -3.11063 -3.05726 0.07404 0.02447 -3.11580 3.12309 -0.01718 -0.02160 3.12895 3.10477 -0.02787 0.01396 -3.13817 -3.11232 0.01874 -0.05112 3.11491 3.10020 -0.01696 0.99720 -2.25196 -2.15416 0.87986 0.02450 -3.11266 -3.14047 0.00555 0.87100 2.97541 -1.21159 -2.24603 -0.14161 1.95457 0.01168 -3.13442 -3.13897 -0.00189 -0.00266 3.14091 3.13762 -0.00199 0.00832 3.13963 -3.12253 0.00878 -0.01422 3.13759 3.12540 -0.00598 0.00002 0.00003 0.00005 0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00005 0.00011 0.00010 0.00003 -0.00002 0.00000 0.00006 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00009 -0.00003 -0.00011 0.00003 -0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00002 -0.00005 0.00006 -0.00010 0.00019 -0.00010 0.00012 0.00007 0.00002 -0.00003 -0.00003 -0.00029 0.00008 -0.00018 0.00006 0.00005 -0.00005 -0.00006 -0.00008 -0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00008 -0.00003 -0.00010 -0.00009 0.00014 0.00016 -0.00003 -0.00020 -0.00027 -0.00044 0.00015 0.00012 0.00013 0.00010 -0.00098 -0.00091 -0.00096 -0.00097 -0.00089 -0.00094 -0.00006 -0.00003 -0.00012 -0.00009 -0.00002 -0.00007 -0.00002 -0.00006 0.00007 0.00002 0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00005 -0.00008 0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00004 0.00001 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00011 -0.00008 -0.00008 -0.00006 0.00011 0.00013 -0.00013 -0.00020 -0.00033 -0.00041 -0.00014 -0.00008 0.00006 0.00012 0.00016 0.00003 0.00014 0.00001 0.00003 -0.00012 0.00005 -0.00010 0.00026 -0.00009 0.00034 -0.00001 0.00008 0.00023 0.00001 0.00016 -0.00019 -0.00009 0.00015 0.00025 -0.00002 0.00002 0.00004 -0.00037 -0.00033 -0.00031 -0.00002 -0.00013 0.00011 0.00001 0.00000 0.00009 -0.00006 0.00003 -0.00018 -0.00008 -0.00002 0.00008 0.00016 0.00007 0.00007 -0.00002 0.00008 0.00007 0.00016 0.00011 0.00003 -0.00007 0.00000 0.00000 -0.00008 -0.00006 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00008 0.00012 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00006 0.00001 0.00004 -0.00005 0.00006 0.00001 -0.00006 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00004 -0.00003 -0.00011 0.00008 -0.00003 0.00005 0.00003 -0.00008 0.00005 -0.00004 -0.00003 0.00007 -0.00012 0.00030 -0.00018 0.00003 0.00001 0.00012 0.00010 -0.00016 -0.00049 -0.00025 -0.00058 -0.00008 -0.00003 0.00001 0.00006 0.00008 0.00001 0.00011 0.00004 0.00000 -0.00011 -0.00003 -0.00013 0.00016 -0.00017 0.00048 0.00014 0.00005 0.00003 -0.00026 -0.00028 -0.00004 0.00003 0.00028 0.00035 -0.00100 -0.00089 -0.00091 -0.00134 -0.00122 -0.00125 -0.00008 -0.00015 0.00000 -0.00008 -0.00003 0.00002 -0.00008 -0.00003 -0.00010 -0.00006 0.00000 0.00004 0.00012 0.00008 0.00007 0.00003 3.66355 2.32024 2.73778 2.73691 2.71142 2.70461 2.70890 2.67979 2.80399 2.70625 2.86971 2.63245 2.07186 2.06987 2.64041 2.06557 2.63596 2.07174 2.08811 2.08280 2.08783 2.70155 2.06979 2.06934 2.06500 2.06072 2.15670 2.08007 2.09064 2.11238 2.12313 2.13063 2.02937 2.06273 2.14669 2.07352 2.11121 2.07473 2.09721 2.12313 2.06465 2.09540 2.10964 2.09087 2.08267 2.10735 2.07109 2.10469 1.96005 1.92787 1.94008 1.88426 1.86034 1.88814 2.10942 2.08747 2.08630 2.08819 2.10326 2.09169 2.04418 1.97438 2.26001 -0.00427 -3.13087 3.09673 -0.02986 0.04110 -3.11112 -3.05751 0.07345 0.02439 -3.11583 3.12310 -0.01712 -0.02151 3.12895 3.10489 -0.02783 0.01396 -3.13828 -3.11235 0.01860 -0.05095 3.11473 3.10068 -0.01682 0.99726 -2.25193 -2.15442 0.87957 0.02446 -3.11263 -3.14020 0.00590 0.86999 2.97453 -1.21250 -2.24736 -0.14283 1.95332 0.01160 -3.13457 -3.13898 -0.00196 -0.00268 3.14093 3.13755 -0.00202 0.00822 3.13956 -3.12253 0.00882 -0.01410 3.13767 3.12547 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.002057 0.000452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039142e-08 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 R23 R24 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 14 4 5 9 7 10 6 14 8 11 8 15 16 12 17 13 18 19 20 21 13 22 23 1.9386 1.2278 1.4487 1.4483 1.4348 1.4313 1.4335 1.4181 1.4838 1.4321 1.5186 1.393 1.0964 1.0953 1.3973 1.0931 1.3949 1.0963 1.105 1.1022 1.1048 1.4296 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A36 A37 A38 A39 4 4 5 3 3 7 3 3 6 5 5 8 4 4 8 6 6 7 3 3 12 4 4 13 6 6 6 19 19 20 9 9 13 10 10 12 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 9 9 7 10 10 6 14 14 8 11 11 8 15 15 7 16 16 12 17 17 13 18 18 19 20 21 20 21 21 13 22 22 12 23 23 2 5 5 118.3184 118.0749 123.5626 119.1798 119.7854 121.0291 121.6462 122.078 116.2734 118.1862 122.9985 118.8008 120.9632 118.8711 120.1637 121.6431 118.2953 120.0612 120.8712 119.8017 119.3271 120.7394 118.669 120.5889 112.3001 110.4604 111.1645 107.9556 106.5914 108.18 120.8592 119.6078 119.5329 119.6468 120.5096 119.841 117.1295 113.1067 129.4994 -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|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 3 3 14 14 3 3 6 6 5 5 11 11 5 5 5 8 8 8 4 4 15 15 3 3 17 17 4 4 18 18 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 14 14 14 14 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 7 10 7 10 6 14 6 14 12 17 12 17 8 15 8 15 13 18 13 18 8 11 8 11 1 2 1 2 7 16 7 16 19 20 21 19 20 21 6 16 6 16 13 22 13 22 12 23 12 23 10 23 10 -0.2468 -179.3857 177.4225 -1.7164 2.3638 -178.2259 -175.1682 4.242 1.4022 -178.5222 178.9399 -0.9846 -1.2375 179.2754 177.8904 -1.5967 0.8001 -179.8039 -178.3225 1.0735 -2.9287 178.4709 177.6286 -0.9718 57.1356 -129.028 -123.4243 50.4121 1.4036 -178.3425 -179.9359 0.3179 49.9044 170.4786 -69.419 -128.6878 -8.1136 111.9888 0.6695 -179.5888 -179.85 -0.1083 -0.1521 179.961 179.7727 -0.1142 0.4767 179.8874 -178.9077 0.503 -0.8148 179.7705 179.0721 -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|-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 0 195.58079999999995 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-5.4785 6.3176 -2184.3011 -1228.8770 -292.5105 -123.7795 -58.0071 -108.5191 -51.3956 -56.3029 -43.2641 -582.0759 -466.3041 -292.4974 -6.2770 -12.1655 -26.1436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.58079999999995 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,3,5,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23ClO1C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s6;s9;s10s12;s1s2s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.726990 0.000000 3.375412 3.615567 0.000000 4.694128 4.863356 1.448689 0.000000 2.866688 2.454972 1.448251 2.487299 0.000000 3.942684 3.057085 2.502692 2.880755 1.418082 0.000000 5.388832 5.175065 2.483750 1.431255 2.833627 2.466716 0.000000 5.086736 4.451082 2.855248 2.457749 2.445491 1.432118 1.393019 0.000000 3.293050 4.023409 1.434807 2.472619 2.540412 3.830998 3.779860 4.288014 0.000000 5.620152 6.075992 2.493350 1.433491 3.802015 4.313907 2.493706 3.768605 2.836370 0.000000 4.397970 2.979239 3.912971 4.398218 2.581208 1.518570 3.835596 2.540173 5.119707 5.831093 0.000000 4.506679 5.403398 2.463400 2.834801 3.808615 4.964167 4.265626 5.117100 1.397253 2.441792 6.356731 0.000000 5.549577 6.303733 2.866758 2.458607 4.313880 5.168532 3.768293 4.915620 2.458712 1.394901 6.666431 1.429605 0.000000 1.938625 1.227781 2.565497 3.867748 1.483848 2.464882 4.315610 3.780206 3.031499 5.057661 2.902597 4.428282 5.286015 0.000000 6.431589 6.255661 3.473153 2.183090 3.929934 3.458439 1.096379 2.162725 4.652764 2.713022 4.702793 4.895235 4.102831 5.411555 0.000000 5.974293 5.163367 3.950536 3.450190 3.431147 2.176650 2.160755 1.095323 5.383248 4.652015 2.707808 6.184996 5.886958 4.639364 2.492594 0.000000 2.696036 3.555315 2.193709 3.468759 2.790759 4.199517 4.670125 4.946837 1.093057 3.929195 5.267779 2.154807 3.443876 2.701753 5.618373 6.026882 0.000000 6.625989 7.009953 3.478848 2.182816 4.668254 4.933665 2.710235 4.098492 3.932578 1.096308 6.417707 3.443014 2.168875 6.013110 2.466610 4.795038 5.025414 0.000000 3.889629 2.819978 4.265825 4.944852 2.870286 2.191016 4.543787 3.336096 5.328959 6.361777 1.104999 6.631033 7.081732 2.765929 5.451001 3.560494 5.320548 7.023414 0.000000 5.379085 4.070076 4.665980 4.865783 3.473497 2.165875 3.999211 2.608283 5.977295 6.269554 1.102185 7.128250 7.261640 3.979150 4.668359 2.311403 6.239384 6.696765 1.785147 0.000000 4.740827 2.681930 4.314396 4.913605 2.974794 2.176737 4.452341 3.225414 5.396324 6.317208 1.104824 6.663729 7.068755 3.021052 5.327814 3.395305 5.430523 6.944401 1.771683 1.787544 0.000000 4.902631 5.973919 3.452894 3.930030 4.696267 5.940607 5.360732 6.187468 2.159670 3.429429 7.272814 1.095285 2.187941 5.075393 5.972581 7.262987 2.473763 4.344006 7.475743 8.102054 7.521033 0.000000 6.515443 7.362919 3.961698 3.454609 5.408933 6.237776 4.657735 5.891260 3.444125 2.166991 7.743172 2.191090 1.095053 6.355826 4.807894 6.811391 4.337314 2.508737 8.167987 8.305555 8.144178 2.514398 0.000000 0.8457190 0.5506983 0.3637626 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5270 LenP2D= 18026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.56D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -996.862758395706 -996.514013567738 0.348744827968 -996.997609875121 -0.483596307383 -997.153423226456 -0.155813351334 -997.156118980293 -0.002695753837 -997.161086132154 -0.004967151861 -997.161623624936 -0.000537492782 -997.161808062721 -0.000184437785 -997.161827996743 -0.000019934022 -997.161838444719 -0.000010447976 -997.162044731957 -0.000206287238 -997.162044826520 -0.000000094563 -997.162045004248 -0.000000177728 -997.162045145876 -0.000000141628 -997.162045187691 -0.000000041815 -997.162045189570 -0.000000001879 -997.162045189713 -0.000000000143 -997.162045189753 -0.000000000041 -997.162045189745 0.000000000009 -997.162045190 19 9.940661598473e+02 -4.181963685568e+03 1.271259074697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.77719765e-01 -9.38947924e-01 4.01734053e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009487690 0.012153647 0.033291054 0.007850560 0.008708364 0.003721465 0.002770894 0.012262225 -0.000354441 -0.006331318 -0.009123125 -0.000124563 0.009533936 -0.016708084 0.020197455 0.019755814 0.006552324 -0.001445849 0.011249683 -0.019507034 0.000834555 -0.028389080 -0.015607568 0.000333050 -0.014585447 0.021139667 0.000124804 -0.022005059 0.006243162 0.000234720 0.007008035 -0.002887729 -0.000883106 0.016209968 0.018117732 -0.001073343 -0.015274247 -0.021280162 0.001305097 -0.005226559 -0.000999417 -0.057117939 -0.005479334 -0.002720884 0.000435838 0.004618693 -0.003633481 -0.000142809 0.006293486 0.002542000 -0.000614342 -0.001099932 -0.006012930 0.000135474 0.006551696 0.004390805 0.003904224 -0.000105197 -0.004564348 0.000415421 0.005396252 0.004725547 -0.003071209 -0.001874356 0.005878178 -0.000236073 -0.006356180 0.000331112 0.000130517 0.057117939 0.012485053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.182286573803 -997.182315283377 -0.000028709574 -997.182449238347 -0.000133954970 -997.182436034524 0.000013203823 -997.182450071334 -0.000014036810 -997.182450501715 -0.000000430381 -997.182450633979 -0.000000132264 -997.182450636653 -0.000000002674 -997.182450636809 -0.000000000156 -997.182450636867 -0.000000000058 -997.182450636855 0.000000000012 -997.182450637 11 9.931471585243e+02 -4.150780868015e+03 1.256311523283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 V -100.690200 -18.813124 -10.052949 -9.949136 -9.948837 -9.942471 -9.934924 -9.929925 -9.925559 -9.921605 -9.920921 -9.920583 -9.918353 -9.905354 -9.168910 -6.993120 -6.982882 -6.980846 -1.016659 -0.819135 -0.773027 -0.752371 -0.724825 -0.706190 -0.678022 -0.645937 -0.597166 -0.571772 -0.559148 -0.513404 -0.481173 -0.463025 -0.451220 -0.431515 -0.420536 -0.414312 -0.396495 -0.394207 -0.387520 -0.379122 -0.365079 -0.359910 -0.357391 -0.340147 -0.317932 -0.314683 -0.301430 -0.280824 -0.269729 -0.262668 -0.251024 -0.236822 -0.213262 -0.113205 -0.080513 -0.058314 -0.043415 -0.010570 0.033029 0.087322 0.093551 0.100675 0.112654 0.115462 0.123666 0.129421 0.142421 0.148492 0.151950 0.160921 0.190000 0.199043 0.202080 0.215933 0.221714 0.229758 0.241917 0.248256 0.251294 0.258564 0.262805 0.288974 0.300612 0.304842 0.316178 0.324585 0.335123 0.340652 0.346316 0.352638 0.358568 0.367126 0.372362 0.380003 0.385462 0.389273 0.398246 0.405526 0.417292 0.428346 0.438736 0.439734 0.453338 0.474273 0.481588 0.499072 0.504917 0.536836 0.564794 0.573689 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|23 H 1S|2S 0.74386 1.22398 0.97482 1.01113 1.08510 0.93044 1.80160 1.79452 1.79066 0.22774 0.22862 0.22896 0.90410 0.81019 0.76002 0.97634 0.84706 0.76780 1.13259 0.85904 0.98672 0.86342 1.07938 1.18021 1.09786 0.24359 0.36365 0.28688 1.17435 0.81376 0.75275 0.47865 0.90127 0.92641 0.77330 -0.11735 -0.15415 0.20829 1.17434 0.81383 0.75545 0.44439 0.92297 0.91402 0.77491 -0.17713 -0.25036 0.20809 1.17429 0.81383 0.74751 0.44478 0.90074 0.87940 0.84146 -0.14295 -0.09227 0.23423 1.17445 0.81388 0.75989 0.41945 0.91503 0.90539 0.73616 -0.07237 -0.18606 0.19880 1.17440 0.81396 0.75704 0.55559 0.93900 0.92931 0.73755 0.19274 0.10688 0.23491 1.17438 0.81403 0.75223 0.54880 0.92260 0.92675 0.76738 0.11785 0.15979 0.25062 1.17437 0.81398 0.75293 0.55584 0.93469 0.92579 0.75643 0.08401 0.11912 0.23815 1.17438 0.81400 0.75314 0.55529 0.91374 0.94228 0.75718 0.08708 0.17964 0.24802 1.17417 0.81430 0.72158 0.74098 0.86462 0.93873 0.93740 0.14041 0.24427 0.23236 1.17442 0.81411 0.75649 0.53511 0.92213 0.93477 0.74543 0.00851 0.11895 0.24127 1.17441 0.81414 0.75477 0.53586 0.94161 0.91371 0.75093 0.14624 -0.03038 0.24044 1.17480 0.81360 0.78493 0.66765 0.82554 0.80141 0.76350 0.14591 0.14497 0.10626 0.51481 0.24232 0.51538 0.24310 0.51390 0.22793 0.51550 0.24147 0.50651 0.24936 0.51209 0.25704 0.50442 0.23425 0.51530 0.25078 0.51544 0.25044 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 23 Cl O C C C C C C C C C C C C H H H H H H H H H -0.106952 -0.093344 0.242724 0.419483 0.198991 0.335389 -0.441387 -0.434439 -0.355308 -0.424767 -0.808804 -0.251190 -0.241740 -0.228589 0.242869 0.241514 0.258164 0.243026 0.244127 0.230863 0.261333 0.233913 0.234125 0.00000 -1.00820746e+00 -1.31092429e+00 -1.38903795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5626 -3.3320 -0.3531 4.2183 -82.5413 -81.8299 -94.5365 -8.9703 0.3672 -1.9115 3.7613 4.4726 -8.2339 -8.9703 0.3672 -1.9115 -84.2106 -68.9902 -38.1380 -34.3222 -39.2809 -5.2609 -9.6255 -16.8156 -15.7528 1.9460 -2166.6030 -1387.3225 -281.7176 -128.8111 -9.8859 -95.4968 -116.8968 -24.9866 -98.5508 -605.5184 -462.8344 -315.2856 -29.3161 -12.7291 -18.1763 0 -997.1824506 3.608E-9 2.226E-5 2.7964302,3.3253057,-6.1217359,-6.6691752,0.2729753,-1.4211274 C01 [X(C12H9Cl1O1)] -1.0082075 -1.3109243 -0.1389038 @ 0.000015001 0.000028127 0.000002636 0.000022399 0.000001328 -0.000025806 0.000025978 0.000063321 -0.000015119 -0.000028000 -0.000079303 0.000001051 0.000070609 -0.000036349 -0.000010451 -0.000017592 -0.000021798 0.000013719 -0.000018189 0.000023450 0.000002319 0.000011868 0.000032812 -0.000008940 -0.000044340 0.000013207 0.000005786 -0.000002180 0.000028621 0.000008812 0.000025097 -0.000007723 0.000002957 0.000005605 -0.000013302 0.000001500 -0.000008245 -0.000005504 -0.000001908 -0.000064383 -0.000024513 0.000025780 0.000004945 -0.000004581 0.000003486 0.000001456 -0.000001672 0.000008789 0.000001156 -0.000007099 -0.000005428 0.000005233 -0.000010371 0.000001527 -0.000004740 0.000007699 -0.000007931 -0.000005987 0.000014606 0.000000183 -0.000002418 0.000008056 -0.000002088 0.000004422 -0.000000081 -0.000001480 0.000002305 -0.000008930 0.000000608 195.58079999999995 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,3,5,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23ClO1C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s6;s9;s10s12;s1s2s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000082288 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,3,5,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23ClO1C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s6;s9;s10s12;s1s2s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14218.inp" -scrdir="/scratch/" chk=000082288-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000082288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000104 0.000029 0.007144 0.002453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.276835e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.1397224360 166 384 166 53 53 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 23 23 23 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 0 195.58079999999995 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,3,5,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23ClO1C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s6;s9;s10s12;s1s2s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.726991 0.000000 3.375412 3.615567 0.000000 4.694128 4.863357 1.448690 0.000000 2.866687 2.454972 1.448251 2.487300 0.000000 3.942685 3.057085 2.502692 2.880756 1.418082 0.000000 5.388832 5.175065 2.483751 1.431256 2.833628 2.466716 0.000000 5.086736 4.451081 2.855247 2.457749 2.445491 1.432117 1.393019 0.000000 3.293049 4.023409 1.434807 2.472619 2.540412 3.830998 3.779861 4.288014 0.000000 5.620152 6.075992 2.493350 1.433491 3.802015 4.313907 2.493707 3.768604 2.836369 0.000000 4.397970 2.979239 3.912971 4.398218 2.581208 1.518570 3.835596 2.540174 5.119707 5.831093 0.000000 4.506679 5.403399 2.463400 2.834801 3.808615 4.964167 4.265627 5.117100 1.397253 2.441792 6.356732 0.000000 5.549577 6.303734 2.866759 2.458606 4.313881 5.168533 3.768293 4.915619 2.458712 1.394900 6.666431 1.429606 0.000000 1.938625 1.227781 2.565496 3.867748 1.483847 2.464883 4.315611 3.780206 3.031499 5.057661 2.902597 4.428281 5.286015 0.000000 6.431588 6.255661 3.473153 2.183090 3.929934 3.458438 1.096379 2.162725 4.652764 2.713022 4.702793 4.895235 4.102830 5.411555 0.000000 5.974293 5.163367 3.950535 3.450191 3.431148 2.176650 2.160755 1.095324 5.383248 4.652015 2.707808 6.184996 5.886958 4.639364 2.492594 0.000000 2.696036 3.555316 2.193710 3.468759 2.790759 4.199518 4.670125 4.946836 1.093056 3.929194 5.267780 2.154806 3.443876 2.701753 5.618373 6.026882 0.000000 6.625989 7.009953 3.478848 2.182815 4.668254 4.933665 2.710235 4.098492 3.932578 1.096308 6.417707 3.443014 2.168875 6.013109 2.466610 4.795037 5.025414 0.000000 3.889628 2.819977 4.265825 4.944852 2.870285 2.191016 4.543787 3.336096 5.328959 6.361777 1.104999 6.631033 7.081732 2.765930 5.451001 3.560495 5.320549 7.023413 0.000000 5.379085 4.070076 4.665980 4.865784 3.473497 2.165875 3.999212 2.608284 5.977295 6.269554 1.102185 7.128251 7.261640 3.979150 4.668359 2.311403 6.239385 6.696765 1.785147 0.000000 4.740826 2.681930 4.314395 4.913606 2.974794 2.176737 4.452341 3.225414 5.396324 6.317207 1.104823 6.663729 7.068755 3.021052 5.327814 3.395305 5.430523 6.944400 1.771682 1.787543 0.000000 4.902631 5.973920 3.452895 3.930030 4.696267 5.940607 5.360733 6.187468 2.159670 3.429428 7.272815 1.095285 2.187942 5.075393 5.972582 7.262987 2.473763 4.344006 7.475744 8.102054 7.521033 0.000000 6.515443 7.362919 3.961698 3.454608 5.408932 6.237776 4.657735 5.891260 3.444125 2.166991 7.743172 2.191089 1.095053 6.355826 4.807894 6.811391 4.337313 2.508737 8.167986 8.305554 8.144178 2.514398 0.000000 C12H9ClO 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 0 195.58079999999995 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,3,5,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:23ClO1C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s6;s9;s10s12;s1s2s5;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8457190 0.5506982 0.3637626 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= 5671 NPrTT= 28761 LenC2= 5270 LenP2D= 18026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.56D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -996.927507455354 -996.652883162694 0.274624292660 -997.030357585872 -0.377474423178 -997.162958673390 -0.132601087518 -997.169415391399 -0.006456718008 -997.181680921872 -0.012265530473 -997.182291974519 -0.000611052647 -997.182408723159 -0.000116748640 -997.182428447792 -0.000019724633 -997.182430070794 -0.000001623002 -997.182467672885 -0.000037602091 -997.182467081490 0.000000591395 -997.182467916729 -0.000000835239 -997.182468003359 -0.000000086631 -997.182468102093 -0.000000098733 -997.182468105774 -0.000000003681 -997.182468105862 -0.000000000088 -997.182468105890 -0.000000000028 -997.182468105904 -0.000000000014 -997.182468106 19 9.931471054653e+02 -4.150780789198e+03 1.256311493190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406217. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 5.31D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 1.20D+02 2.03D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 6.79D-01 8.42D-02. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 4.11D-04 1.81D-03. 53 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 9.84D-08 2.95D-05. 11 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 1.48D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 2.70D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.35D-15 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.817 14.363 170.800 6.042 -4.341 74.939 392.078 33.886 379.506 34.838 -8.076 147.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1091.400S 2017-06-12T23:34:31.000+02:00 -100.69020 -18.81312 -10.05295 -9.94914 -9.94884 -9.94247 -9.93492 -9.92993 -9.92557 -9.92160 -9.92092 -9.92058 -9.91835 -9.90536 -9.16891 -6.99312 -6.98288 -6.98085 -1.01666 -0.81914 -0.77303 -0.75237 -0.72483 -0.70619 -0.67802 -0.64594 -0.59717 -0.57177 -0.55915 -0.51341 -0.48118 -0.46302 -0.45122 -0.43151 -0.42054 -0.41431 -0.39649 -0.39421 -0.38752 -0.37912 -0.36508 -0.35991 -0.35739 -0.34015 -0.31793 -0.31468 -0.30143 -0.28082 -0.26973 -0.26267 -0.25103 -0.23682 -0.21326 -0.11321 -0.08051 -0.05831 -0.04341 -0.01057 0.03303 0.08732 0.09355 0.10068 0.11265 0.11546 0.12367 0.12942 0.14241 0.14850 0.15197 0.16093 0.19000 0.19906 0.20209 0.21595 0.22171 0.22977 0.24192 0.24825 0.25129 0.25860 0.26282 0.28898 0.30062 0.30485 0.31619 0.32457 0.33514 0.34065 0.34634 0.35264 0.35857 0.36711 0.37236 0.38001 0.38546 0.38924 0.39828 0.40554 0.41731 0.42835 0.43877 0.43974 0.45332 0.47428 0.48160 0.49906 0.50491 0.53684 0.56480 0.57367 0.57695 0.59773 0.61411 0.62774 0.63059 0.66594 0.68168 0.70294 0.71731 0.74405 0.74727 0.78069 0.78694 0.80524 0.83585 0.86297 0.87317 0.90038 0.92484 0.93660 0.96979 0.98343 0.98752 1.01041 1.07939 1.08251 1.10352 1.12676 1.15691 1.17886 1.19014 1.20514 1.24016 1.29415 1.30846 1.40813 1.45575 1.62554 5.89965 5.93002 5.93777 8.73705 22.24043 22.45747 22.48832 22.55458 22.57047 22.59401 22.62726 22.66392 22.67843 22.71537 22.75346 22.78351 41.48442 217.61860 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 23 Cl O C C C C C C C C C C C C H H H H H H H H H -0.106963 -0.093387 0.242794 0.419417 0.198912 0.335406 -0.441377 -0.434405 -0.355398 -0.424738 -0.808792 -0.251178 -0.241709 -0.228536 0.242884 0.241511 0.258192 0.243021 0.244123 0.230869 0.261333 0.233904 0.234117 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 O C C C C C C C C C C C C -0.106963 -0.093387 0.242794 0.419417 0.198912 0.335406 -0.198493 -0.192894 -0.097206 -0.181717 -0.072466 -0.017274 -0.007592 -0.228536 0.00000 -1.18183636e+00 1.16257309e+00 -7.70382046e-02 1.90817241e+02 1.43632046e+01 1.70800182e+02 6.04246383e+00 -4.34135533e+00 7.49388101e+01 -9.1530 0.0011 0.0012 0.0026 3.1786 10.1827 47.9247 72.2997 108.8149 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 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|A|A|A 47.9237 72.2873 108.8134 128.8158 158.2602 177.0153 239.6927 268.6930 313.5649 362.2799 401.1480 417.3925 444.6073 451.0992 509.5773 521.0148 537.2205 616.1421 646.8918 682.9765 705.1581 750.7164 764.3488 798.2193 833.6027 857.1046 889.4592 916.4125 962.6180 982.8028 997.3216 1012.8680 1036.7774 1044.9044 1068.7068 1156.6535 1177.3092 1188.6067 1240.4041 1243.3760 1285.8940 1346.2723 1393.2451 1402.4170 1412.0118 1428.2074 1459.6872 1467.3647 1477.0759 1517.5937 1563.4423 1599.1076 1630.0554 1715.5454 2990.8261 3071.9833 3097.3337 3126.4825 3127.9429 3141.1374 3151.8150 3160.3878 3175.5796 12.1469 5.1469 3.5413 1.0642 7.6647 4.7709 5.3166 3.9067 4.1900 8.1190 4.5807 4.6466 4.7533 4.6215 3.3092 5.3913 4.7061 4.1656 6.9108 4.9726 5.4193 2.4430 1.9536 2.7503 1.3293 4.9144 1.7421 3.9044 1.3449 1.4070 1.3509 1.9867 2.2275 1.5632 2.7973 1.4203 1.2264 1.3852 1.8240 2.9665 1.7435 2.9063 4.0307 1.4449 2.4160 3.4601 2.1675 1.1110 1.0956 3.3741 6.9546 6.2258 6.4867 12.6768 1.0373 1.0972 1.0998 1.0874 1.0867 1.0899 1.0975 1.0958 1.0981 0.0164 0.0158 0.0247 0.0104 0.1131 0.0881 0.1800 0.1662 0.2427 0.6278 0.4343 0.4770 0.5536 0.5541 0.5063 0.8623 0.8002 0.9317 1.7039 1.3666 1.5877 0.8112 0.6725 1.0325 0.5442 2.1271 0.8120 1.9319 0.7342 0.8007 0.7917 1.2008 1.4107 1.0056 1.8824 1.1195 1.0015 1.1531 1.6535 2.7020 1.6986 3.1036 4.6098 1.6743 2.8381 4.1584 2.7210 1.4094 1.4083 4.5785 10.0157 9.3800 10.1549 21.9819 5.4669 6.1006 6.2163 6.2624 6.2645 6.3358 6.4237 6.4486 6.5241 1.3601 0.3851 1.9557 0.1784 2.4623 1.1778 1.2970 4.7607 1.5989 2.0995 13.8482 4.7771 19.8424 5.1504 2.2623 30.1510 16.9344 15.1266 14.2005 10.2423 22.4012 39.8891 78.9264 37.2133 55.6268 52.1703 2.9923 3.0629 0.5888 4.3841 0.2588 5.7165 8.8716 10.5490 32.5135 16.8772 11.0712 29.1718 6.9217 18.2442 2.8812 2.4691 20.9845 23.9881 0.4822 6.8271 11.1696 14.0592 9.2328 32.2681 9.8477 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