Gaussian 09 GINC-KIMIK2063 CBGUSER 000097569 EM64L-G09RevD.01 27-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 203.55819999999994 0 1 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3s6;s6;s9;s10;s11s12;s1s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28252.inp" -scrdir="/scratch/" chk=000097569.chk nprocshared=4 mem=3GB #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 000097569 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 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 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 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 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 5 6 9 14 14 7 8 15 9 10 16 17 18 19 20 21 11 12 22 13 23 13 24 25 1.7453 1.4263 1.3623 1.3623 1.4141 1.2281 1.5211 1.521 1.0985 1.3948 1.3948 1.0943 1.0946 1.0956 1.0943 1.0953 1.0957 1.3949 1.395 1.086 1.3949 1.0866 1.3948 1.086 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|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 A40 A41 5 9 2 2 2 7 7 8 2 2 9 5 5 5 16 16 17 5 5 5 19 19 20 3 3 6 6 6 12 9 9 13 10 10 13 11 11 12 1 1 3 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 6 11 11 12 22 22 13 23 23 13 24 24 12 25 25 3 4 4 117.0269 115.3389 109.2151 109.2245 111.2383 111.8723 108.1655 107.1257 120.5519 119.4454 120.0027 111.2997 110.9645 110.8016 108.464 108.5839 106.5665 111.4257 110.4136 110.8896 108.5988 108.7088 106.6534 120.5669 119.4323 120.0008 120.0015 121.101 118.8943 119.9987 120.4067 119.5946 119.9957 120.0131 119.991 120.0007 120.0034 119.9959 113.3678 124.3188 122.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 14 14 4 9 9 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 2 2 10 10 2 2 9 9 3 3 6 6 6 6 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 9 9 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 15 9 10 6 11 1 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 11 3 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 118.6719 -118.6883 -0.6468 119.9965 -59.9997 90.0431 -90.0052 179.9903 -179.9983 0.0115 179.7918 -59.317 58.8597 58.7505 179.6417 -62.1817 -59.0033 61.8879 -179.9355 -179.9079 59.3204 -58.6708 -58.872 -179.6437 62.3651 59.5022 -61.2696 -179.2608 -0.0379 -179.9894 179.9582 0.0067 179.998 -0.6615 0.0019 179.3423 -179.9588 0.0069 -0.0067 179.959 -0.0105 179.8481 -179.3655 0.4932 -0.0019 -179.9658 -179.9679 0.0683 0.0106 179.9744 -179.8481 0.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5610 LenP2D= 18757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.83D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00424 0.00486 0.01054 0.01912 0.02097 0.02147 0.02157 0.02158 0.02161 0.02165 0.02188 0.02229 0.03217 0.04156 0.04237 0.05225 0.05578 0.05617 0.05704 0.05746 0.05827 0.08126 0.14248 0.15547 0.15948 0.16000 0.16004 0.16005 0.16027 0.16094 0.16154 0.16174 0.16497 0.18272 0.19715 0.21972 0.22630 0.24091 0.24686 0.25319 0.25657 0.26893 0.27750 0.30218 0.31488 0.33859 0.34188 0.34192 0.34298 0.34325 0.34381 0.34491 0.35021 0.35212 0.35271 0.35349 0.36570 0.39034 0.42497 0.42971 0.44049 0.46478 0.46586 0.47045 0.47923 0.51877 0.53092 0.92542 RFO step: Lambda=-1.85155590D-07. 1 2 0.00108927 0.00000093 0.00000075 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 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 3.50122 2.83126 2.62741 2.73127 2.60719 2.31791 2.90472 2.89224 2.09706 2.68584 2.67887 2.08866 2.08540 2.08535 2.08757 2.08441 2.08569 2.64672 2.67040 2.06682 2.67273 2.06763 2.66910 2.06971 2.06721 2.09182 2.05394 1.91730 1.82328 1.88650 1.97895 1.93791 1.91459 2.02113 2.20607 2.05546 1.91878 1.95456 1.91711 1.88838 1.89777 1.88602 1.92076 1.93290 1.92457 1.89705 1.89539 1.89237 2.08907 2.05383 2.13724 2.09745 2.10064 2.08501 2.07998 2.07865 2.12455 2.11179 2.07844 2.09294 2.08395 2.09355 2.10567 1.86017 2.15408 2.26870 1.23995 -2.91506 -0.87697 -2.91134 0.26642 1.09985 -2.12346 3.11837 -3.04118 0.12363 3.11308 -1.07026 1.02547 1.08055 -3.10279 -1.00706 -1.08432 1.01552 3.11125 3.11371 1.01573 -1.07888 -1.08236 3.10285 1.00823 1.09515 -1.00283 -3.09744 -0.01684 -3.07267 3.09184 0.03602 3.07914 -0.04859 -0.02565 3.12981 -3.08008 0.06398 -0.02261 3.12145 0.00298 -3.13542 3.13083 -0.00757 -0.00147 -3.13772 3.13759 0.00134 0.01104 -3.13593 -3.13377 0.00244 -0.00013 -0.00002 -0.00010 -0.00002 -0.00003 0.00007 0.00002 0.00003 0.00004 0.00000 0.00008 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00003 0.00003 -0.00001 0.00002 0.00008 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00011 -0.00002 0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00006 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00006 0.00006 -0.00006 0.00012 0.00005 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00009 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00009 -0.00004 0.00122 0.00119 0.00127 -0.00116 -0.00136 0.00041 0.00036 -0.00025 -0.00022 0.00003 -0.00007 -0.00007 -0.00002 -0.00014 -0.00015 -0.00010 -0.00007 -0.00008 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00009 -0.00012 -0.00011 -0.00026 -0.00021 -0.00008 -0.00003 0.00021 0.00014 0.00001 -0.00006 0.00008 0.00009 0.00003 0.00004 0.00000 -0.00004 0.00007 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00073 -0.00024 -0.00031 -0.00019 0.00004 0.00011 0.00011 -0.00001 0.00012 -0.00004 0.00018 0.00003 0.00003 0.00004 -0.00001 0.00004 0.00006 0.00012 -0.00007 0.00006 -0.00005 0.00004 0.00016 0.00000 0.00003 -0.00010 0.00021 0.00003 -0.00015 -0.00006 0.00009 0.00002 0.00006 0.00003 -0.00001 -0.00002 -0.00007 0.00029 -0.00009 -0.00009 -0.00005 0.00000 -0.00015 0.00000 0.00013 0.00002 -0.00001 0.00001 -0.00011 0.00020 -0.00009 0.00009 -0.00019 0.00011 0.00013 -0.00014 0.00002 -0.00006 -0.00003 0.00009 -0.00004 -0.00004 0.00008 0.00001 0.00030 -0.00029 -0.00082 -0.00079 -0.00083 0.00043 0.00018 0.00084 0.00082 0.00064 -0.00116 -0.00180 -0.00183 -0.00180 -0.00167 -0.00171 -0.00168 -0.00155 -0.00187 -0.00184 -0.00171 -0.00138 -0.00131 -0.00141 -0.00140 -0.00132 -0.00142 -0.00127 -0.00119 -0.00129 -0.00045 -0.00045 -0.00022 -0.00022 0.00036 0.00038 0.00010 0.00013 0.00017 0.00008 0.00015 0.00006 0.00007 -0.00002 0.00005 -0.00005 0.00004 -0.00015 0.00012 -0.00007 -0.00015 0.00004 -0.00005 0.00014 -0.00084 -0.00026 -0.00027 -0.00023 0.00006 0.00012 0.00009 0.00005 0.00014 -0.00004 0.00020 0.00002 0.00004 0.00006 0.00000 0.00005 0.00006 0.00014 -0.00008 0.00008 -0.00006 0.00005 0.00018 0.00001 0.00003 -0.00004 0.00027 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00001 -0.00015 0.00032 -0.00009 -0.00006 -0.00004 0.00003 -0.00012 0.00001 0.00009 0.00002 -0.00001 0.00001 -0.00014 0.00024 -0.00011 0.00010 -0.00025 0.00015 0.00014 -0.00017 0.00003 -0.00008 -0.00003 0.00011 -0.00003 -0.00006 0.00009 -0.00004 0.00038 -0.00033 0.00040 0.00040 0.00044 -0.00073 -0.00118 0.00125 0.00118 0.00039 -0.00138 -0.00177 -0.00190 -0.00187 -0.00169 -0.00186 -0.00183 -0.00165 -0.00194 -0.00191 -0.00173 -0.00136 -0.00132 -0.00140 -0.00140 -0.00136 -0.00144 -0.00136 -0.00131 -0.00139 -0.00071 -0.00065 -0.00030 -0.00025 0.00057 0.00052 0.00012 0.00007 0.00025 0.00017 0.00018 0.00010 0.00008 -0.00005 0.00012 -0.00001 0.00002 -0.00014 0.00010 -0.00006 -0.00015 0.00001 -0.00002 0.00014 3.50038 2.83101 2.62714 2.73104 2.60724 2.31803 2.90481 2.89228 2.09720 2.68580 2.67907 2.08868 2.08544 2.08541 2.08758 2.08446 2.08575 2.64686 2.67033 2.06689 2.67267 2.06768 2.66928 2.06971 2.06725 2.09178 2.05421 1.91727 1.82324 1.88650 1.97899 1.93789 1.91465 2.02118 2.20604 2.05545 1.91863 1.95488 1.91701 1.88831 1.89772 1.88605 1.92064 1.93291 1.92466 1.89707 1.89537 1.89238 2.08894 2.05406 2.13713 2.09755 2.10039 2.08517 2.08012 2.07848 2.12458 2.11171 2.07841 2.09306 2.08392 2.09349 2.10576 1.86013 2.15446 2.26837 1.24034 -2.91466 -0.87653 -2.91208 0.26524 1.10110 -2.12228 3.11877 -3.04257 0.12185 3.11118 -1.07213 1.02378 1.07869 -3.10462 -1.00871 -1.08626 1.01361 3.10952 3.11235 1.01442 -1.08028 -1.08376 3.10149 1.00680 1.09379 -1.00414 -3.09883 -0.01755 -3.07332 3.09154 0.03577 3.07970 -0.04807 -0.02554 3.12988 -3.07983 0.06415 -0.02243 3.12155 0.00306 -3.13547 3.13095 -0.00758 -0.00144 -3.13786 3.13769 0.00128 0.01090 -3.13592 -3.13379 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000027 0.004710 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.162129e-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 R23 R24 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 5 6 9 14 14 7 8 15 9 10 16 17 18 19 20 21 11 12 22 13 23 13 24 25 1.8528 1.4982 1.3904 1.4453 1.3797 1.2266 1.5371 1.5305 1.1097 1.4213 1.4176 1.1053 1.1035 1.1035 1.1047 1.103 1.1037 1.4006 1.4131 1.0937 1.4143 1.0941 1.4124 1.0952 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A40 A41 5 9 2 2 2 7 7 8 2 2 9 5 5 5 16 16 17 5 5 5 19 19 20 3 3 6 6 6 12 9 9 13 10 10 13 11 11 12 1 1 3 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 6 11 11 12 22 22 13 23 23 13 24 24 12 25 25 3 4 4 119.8525 117.6823 109.853 104.466 108.0887 113.3857 111.034 109.6982 115.802 126.3983 117.769 109.9381 111.9881 109.8421 108.1961 108.734 108.0607 110.0515 110.7472 110.27 108.693 108.5976 108.4249 119.695 117.6756 122.4549 120.1752 120.3576 119.4625 119.174 119.0979 121.7279 120.9968 119.0861 119.9169 119.4017 119.9516 120.646 106.5799 123.4195 129.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 14 14 4 9 9 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 2 2 10 10 2 2 9 9 3 3 6 6 6 6 22 22 9 9 23 23 10 10 24 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 9 9 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 15 9 10 6 11 1 1 4 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 11 3 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 71.0437 -167.0206 -50.2469 -166.8077 15.2649 63.0168 -121.665 178.6697 -174.2471 7.0833 178.3665 -61.3214 58.755 61.911 -177.7769 -57.7005 -62.127 58.1851 178.2615 178.4023 58.1972 -61.8154 -62.0148 177.7801 57.7675 62.7474 -57.4576 -177.4702 -0.9651 -176.0509 177.1496 2.0638 176.4215 -2.784 -1.4697 179.3248 -176.4756 3.6658 -1.2957 178.8457 0.1708 -179.6462 179.3833 -0.4336 -0.084 -179.7779 179.7707 0.0768 0.6327 -179.6755 -179.5518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 203.55819999999994 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2.853095 5.535463 6.535995 2.427604 2.459191 1.414349 1.412428 0.000000 1.852763 2.913063 1.379663 1.226586 4.177017 3.071521 4.478186 4.604908 2.417682 4.406253 3.480253 5.064628 4.705453 0.000000 6.335446 2.123357 4.798467 4.869812 1.109716 2.713962 2.195144 2.172298 4.099948 2.743726 5.129454 4.118424 5.138274 5.010105 0.000000 6.879689 3.444228 5.899453 4.845855 2.177851 4.129768 1.105273 2.834869 5.361172 4.213317 6.412035 5.479119 6.464380 5.532922 2.548126 0.000000 6.248184 2.774193 4.805700 3.890189 2.202442 2.892232 1.103546 3.526408 4.017208 2.832728 4.874228 3.937907 4.842636 4.602030 2.553105 1.789191 0.000000 5.296567 2.721146 4.617108 3.158159 2.175312 3.475848 1.103521 2.799776 4.368469 4.058354 5.516883 5.266610 5.902532 3.976476 3.104125 1.795231 1.786242 0.000000 6.439726 3.377258 5.900726 5.420603 2.173061 4.602542 2.835598 1.104697 5.758902 5.103686 7.040773 6.515618 7.369461 5.639547 2.527653 2.659232 3.851920 3.176863 0.000000 5.418904 2.619311 4.796162 4.976259 2.180636 3.875535 3.517188 1.103024 4.822877 4.636411 6.121010 5.977617 6.618551 4.801862 2.502897 3.845394 4.363142 3.800976 1.793898 0.000000 4.731661 2.643629 4.623483 3.968545 2.175095 4.016979 2.805303 1.103699 4.840730 4.957959 6.222647 6.315320 6.861471 4.124263 3.091088 3.180182 3.812553 2.588525 1.793375 1.790073 0.000000 6.823267 2.801331 4.656361 4.992616 2.714431 2.184711 3.054385 4.161536 3.431628 1.093714 3.928182 2.171054 3.442751 5.165237 2.157784 3.628471 2.516418 3.941673 4.631393 4.449322 4.861135 0.000000 4.854833 4.536924 2.624996 4.202656 5.897942 3.451112 6.294700 6.908197 2.156212 3.928333 1.094144 3.445254 2.196624 3.653922 6.141065 7.364597 5.832992 6.316152 7.913994 6.900443 6.937041 5.021992 0.000000 7.852717 4.664982 5.329373 6.077653 5.070040 3.439364 5.241891 6.520391 3.885706 2.168225 3.434718 1.095241 2.176595 6.136675 4.607625 5.889492 4.409669 5.942017 7.090728 6.696208 7.108406 2.483501 4.357626 0.000000 7.114763 5.330481 4.610456 5.804642 6.303648 3.947002 6.556045 7.624838 3.420353 3.451237 2.177607 2.183296 1.093922 5.599116 6.165109 7.457186 5.794540 6.921925 8.445245 7.690293 7.953996 4.345113 2.535964 2.516294 0.000000 0.6746574 0.5048428 0.3232231 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5628 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.51D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.13406715846 -1069.41322222524 2.720844933223 -1072.28623222691 -2.873010001671 -1072.46737941657 -0.181147189656 -1072.48496981134 -0.017590394772 -1072.49956440796 -0.014594596618 -1072.50020101481 -0.000636606855 -1072.50030311152 -0.000102096707 -1072.50031110167 -0.000007990145 -1072.50027914001 0.000031961655 -1072.50027894512 0.000000194889 -1072.50027949724 -0.000000552121 -1072.50027962241 -0.000000125171 -1072.50027964588 -0.000000023467 -1072.50027964990 -0.000000004018 -1072.50027965014 -0.000000000240 -1072.50027965017 -0.000000000028 -1072.50027965018 -0.000000000016 -1072.50027965 18 1.069210166246e+03 -4.504186284952e+03 1.372324666217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06388831e+00 6.32047156e-01 6.98668044e-01 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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009017978 -0.022145050 0.014403613 0.023076595 -0.021515277 -0.014575373 0.031522595 -0.055232765 0.014107241 0.005399502 -0.000841444 -0.009522548 -0.034256742 -0.011773751 0.012103639 -0.006756562 0.007188674 -0.002639228 -0.002076376 0.000023982 -0.007272111 0.007247558 -0.005379065 0.002481976 -0.008730704 0.035345772 -0.006643896 -0.005770189 0.014007270 -0.000634706 0.008146223 0.003843853 0.002975114 -0.006469921 0.007295993 -0.002817097 0.005911800 0.009660034 0.004023356 -0.021287791 0.031963544 -0.008897429 0.002067636 0.009363442 0.002422169 -0.005591938 -0.001513537 0.003203341 -0.001624653 0.006157118 -0.003224878 0.001723495 -0.005700535 -0.002204934 -0.006104122 -0.000753170 0.002670826 0.003747654 0.001354445 0.005330819 0.000078409 -0.004609475 -0.004391748 -0.004979012 -0.003989034 -0.002570907 0.005576630 -0.002786218 0.002132799 -0.003046316 0.005211268 -0.001917202 0.003178253 0.004823925 0.001457163 0.055232765 0.012690584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.52574372071 -1072.52577491049 -0.000031189785 -1072.52577425563 0.000000654860 -1072.52577521720 -0.000000961570 -1072.52577524523 -0.000000028032 -1072.52577528216 -0.000000036925 -1072.52577528327 -0.000000001110 -1072.52577528334 -0.000000000070 -1072.52577528334 -0.000000000006 -1072.52577528336 -0.000000000020 -1072.52577528 10 1.068332031265e+03 -4.494801875916e+03 1.368266391549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 V V -100.711622 -18.846012 -18.801620 -18.801313 -10.085700 -9.986223 -9.982813 -9.974821 -9.927506 -9.924588 -9.924247 -9.919475 -9.896614 -9.896123 -9.190328 -7.016202 -7.003066 -7.001468 -1.052424 -0.985506 -0.975641 -0.799097 -0.774429 -0.733718 -0.702228 -0.682147 -0.634104 -0.605591 -0.589138 -0.538996 -0.528212 -0.486973 -0.462616 -0.455988 -0.445199 -0.430781 -0.419918 -0.412099 -0.408371 -0.395388 -0.373950 -0.360160 -0.353178 -0.349704 -0.346103 -0.337550 -0.324417 -0.321094 -0.299016 -0.295471 -0.288612 -0.282909 -0.279440 -0.260667 -0.239975 -0.207771 -0.069387 -0.052153 -0.046924 -0.038754 0.034303 0.075649 0.078388 0.082916 0.100417 0.108002 0.117646 0.122555 0.126327 0.132901 0.144672 0.159062 0.164615 0.166781 0.175723 0.185105 0.194353 0.201783 0.216799 0.220587 0.232425 0.248901 0.252238 0.256907 0.268891 0.279176 0.283323 0.300477 0.314331 0.322787 0.326653 0.335065 0.343819 0.355475 0.357256 0.362547 0.367194 0.380978 0.389111 0.396119 0.410143 0.415182 0.427646 0.428831 0.448198 0.461327 0.481266 0.499568 0.523822 0.543859 0.573676 0.598215 0.600496 0.605471 0.625360 0.644618 0.657008 0.670572 0.684111 0.696065 0.704879 0.728387 0.785097 0.827813 0.839599 0.853406 0.872519 0.900966 0.909019 0.930436 0.940608 0.958243 0.974444 0.996690 1.031468 1.042460 1.059242 1.091700 1.111514 1.119160 1.135633 1.146167 1.153267 1.202195 1.231145 1.248237 1.271811 1.300767 1.452899 1.627189 1.703588 1.821511 5.871390 5.882328 5.894932 8.726686 22.257559 22.318738 22.477590 22.517470 22.565811 22.615072 22.630049 22.632207 22.648937 22.756049 41.475914 41.499255 41.571582 217.615026 137.016900 29.115018 29.115759 29.116371 15.958884 15.955765 15.955342 15.960999 15.954602 15.955629 15.955052 15.956109 15.956022 15.955957 21.398331 20.479088 20.497048 20.498790 2.531768 2.722622 2.647005 1.724526 2.707087 1.541696 1.820795 1.774279 1.372083 2.034665 1.525675 1.578100 1.627687 1.457184 1.982470 1.694064 1.783319 1.717615 1.273399 1.633169 1.311279 1.297677 1.662184 1.311699 1.213134 1.246060 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-0.54128 0.00050 -3.19779 -0.06121 -0.52778 0.16506 0.21555 -1.26514 0.79690 -0.01901 0.79586 -0.40949 -0.15031 0.33675 0.41388 0.43184 0.20360 -0.40576 -0.81068 0.53483 0.56137 -0.02250 -0.43354 -0.13497 -0.81294 -0.60385 0.07732 0.09151 -0.33441 -2.79285 -0.72437 -0.51820 0.69451 -1.67822 -0.35591 -1.41019 0.66342 -1.40559 -2.65453 0.31588 -0.19856 -0.24652 0.01196 0.02012 -0.01592 -0.06967 -0.07457 -0.02241 0.01148 -0.10417 -0.08678 0.02166 0.00608 0.04594 0.01880 0.04981 0.01854 -0.04227 -0.02036 -0.01392 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 0.74387 1.22397 0.97493 1.01054 1.09762 0.91002 1.79467 1.79135 1.80068 0.22821 0.22827 0.22752 0.81657 0.77646 0.89611 0.83380 0.75327 0.92485 1.13233 0.85934 0.94209 0.91908 1.06622 1.07891 1.28491 0.25723 0.28426 0.46332 1.13238 0.85926 0.95428 0.89129 1.21069 1.02399 1.19176 0.40400 0.17481 0.37261 1.13259 0.85906 0.98685 0.84146 1.07050 1.23687 1.05730 0.31773 0.38425 0.23995 1.17452 0.81406 0.75137 0.53675 0.68144 0.92203 0.91506 0.05255 0.07100 0.06061 1.17440 0.81395 0.77491 0.27928 0.91673 0.81321 0.81867 -0.10881 -0.00066 0.18650 1.17422 0.81433 0.72569 0.68988 0.92541 0.93673 0.85864 0.21031 0.23814 0.11199 1.17422 0.81430 0.72591 0.69861 0.92724 0.86972 0.92221 0.20451 0.13832 0.21423 1.17439 0.81393 0.76545 0.36484 0.85753 0.80853 0.88190 -0.00777 -0.06958 0.20667 1.17432 0.81415 0.74807 0.51930 0.93620 0.89679 0.80377 0.16414 0.00958 0.27436 1.17438 0.81408 0.75464 0.54366 0.95164 0.90151 0.76776 0.16340 0.01995 0.23476 1.17442 0.81413 0.75503 0.53975 0.92302 0.92370 0.75558 0.01133 0.09806 0.23654 1.17438 0.81420 0.75262 0.52675 0.90939 0.92655 0.77825 -0.01521 0.11615 0.24686 1.17466 0.81417 0.80822 0.34429 0.79618 0.80753 0.81975 0.12691 0.11877 0.12635 0.51861 0.28484 0.50788 0.27855 0.51076 0.24831 0.50603 0.24629 0.50803 0.28569 0.50870 0.25469 0.50739 0.25925 0.51478 0.24106 0.51019 0.23135 0.51522 0.25452 0.51460 0.24842 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 24 25 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.032703 -0.287669 -0.215069 -0.126551 0.020599 0.331823 -0.685355 -0.689274 0.204117 -0.340676 -0.325768 -0.231558 -0.229941 0.063181 0.196559 0.213573 0.240927 0.247684 0.206283 0.236608 0.233356 0.244154 0.258461 0.230263 0.236978 0.00000 -1.40666629e+00 1.02645557e+00 1.45596788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5754 2.6090 0.3701 4.4415 -78.9448 -84.0012 -94.9596 6.9021 -1.5888 -2.4941 7.0237 1.9674 -8.9911 6.9021 -1.5888 -2.4941 -38.2484 101.8500 -22.2169 -13.9246 31.0714 -10.1144 -9.0747 18.9071 -7.7022 -0.3467 -1919.4290 -2057.3971 -344.3683 146.3114 4.6190 118.3472 -7.4248 21.9070 8.4114 -660.0489 -397.7975 -452.0563 2.8898 10.7999 37.8431 0 -1072.5257753 2.895E-9 5.127E-5 5.2219572,1.4626987,-6.6846559,5.131524,-1.1811969,-1.8542852 C01 [X(C10H11Cl1O3)] -1.4066663 1.0264556 0.1455968 @ -0.000069879 0.000114993 -0.000033184 0.000036150 0.000064570 -0.000065812 -0.000082421 -0.000036204 -0.000011896 -0.000071605 0.000034389 -0.000046182 -0.000009619 -0.000030674 0.000011551 -0.000023418 -0.000174698 0.000080700 0.000041027 0.000052498 -0.000012377 0.000006986 -0.000013251 0.000018474 0.000072433 -0.000029895 -0.000003630 0.000009799 0.000140638 -0.000018639 -0.000036866 0.000086735 -0.000024739 -0.000072170 -0.000033141 0.000009983 0.000076794 -0.000008806 -0.000000207 0.000159767 -0.000133943 0.000086750 -0.000009171 0.000041733 0.000006012 -0.000013407 -0.000011603 0.000009074 -0.000027593 0.000009508 -0.000018346 0.000015487 -0.000011041 -0.000002680 -0.000009225 0.000010001 0.000001706 0.000009389 -0.000003636 0.000012164 -0.000000025 -0.000017765 -0.000018963 -0.000027783 -0.000034728 0.000012780 0.000018974 -0.000020640 -0.000001602 -0.000010235 -0.000001684 0.000004226 0.000016611 0.000006642 0.000004836 203.55819999999994 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3s6;s6;s9;s10;s11s12;s1s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000097569 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3s6;s6;s9;s10;s11s12;s1s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21706.inp" -scrdir="/scratch/" chk=000097569-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 000097569 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 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 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 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| 0.000203 0.000065 0.025824 0.007904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.187438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.6776759658 170 392 170 56 56 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 25 25 25 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 0 0 203.55819999999994 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3s6;s6;s9;s10;s11s12;s1s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.281535 0.000000 2.606727 2.742534 0.000000 2.727737 2.986055 2.362826 0.000000 5.458345 1.498240 4.219683 3.947270 0.000000 4.702208 1.390365 2.478765 3.182002 2.500328 0.000000 5.917448 2.484282 4.817183 3.823526 1.537113 3.125452 0.000000 5.419321 2.394329 4.819128 4.506587 1.530506 3.708342 2.563732 0.000000 3.996162 2.381894 1.445326 2.862841 3.761968 1.421286 4.289371 4.761013 0.000000 6.096440 2.506359 3.758038 4.356076 2.999042 1.417597 3.401917 4.424288 2.430445 0.000000 4.950557 3.692280 2.435371 3.885003 4.964380 2.473495 5.370334 6.082876 1.400583 2.834625 0.000000 6.763039 3.767437 4.234198 5.080376 4.408078 2.453633 4.681518 5.823063 2.790496 1.413118 2.440648 0.000000 6.291741 4.237253 3.734122 4.900768 5.228239 2.853095 5.535463 6.535995 2.427604 2.459191 1.414349 1.412428 0.000000 1.852764 2.913062 1.379663 1.226586 4.177017 3.071520 4.478187 4.604908 2.417683 4.406253 3.480253 5.064628 4.705453 0.000000 6.335446 2.123357 4.798467 4.869812 1.109716 2.713962 2.195144 2.172298 4.099948 2.743726 5.129453 4.118424 5.138273 5.010105 0.000000 6.879688 3.444228 5.899453 4.845854 2.177850 4.129768 1.105272 2.834868 5.361172 4.213317 6.412035 5.479120 6.464380 5.532921 2.548126 0.000000 6.248184 2.774193 4.805700 3.890189 2.202442 2.892232 1.103546 3.526408 4.017208 2.832728 4.874227 3.937907 4.842636 4.602030 2.553105 1.789191 0.000000 5.296566 2.721146 4.617109 3.158158 2.175312 3.475848 1.103522 2.799776 4.368469 4.058354 5.516882 5.266611 5.902532 3.976475 3.104125 1.795231 1.786243 0.000000 6.439726 3.377259 5.900726 5.420602 2.173061 4.602541 2.835599 1.104697 5.758902 5.103686 7.040773 6.515618 7.369461 5.639547 2.527654 2.659232 3.851921 3.176863 0.000000 5.418904 2.619311 4.796163 4.976259 2.180636 3.875535 3.517188 1.103024 4.822877 4.636411 6.121010 5.977617 6.618551 4.801862 2.502897 3.845394 4.363142 3.800976 1.793898 0.000000 4.731660 2.643628 4.623483 3.968544 2.175095 4.016978 2.805303 1.103699 4.840729 4.957959 6.222646 6.315320 6.861471 4.124262 3.091088 3.180181 3.812553 2.588525 1.793375 1.790074 0.000000 6.823266 2.801331 4.656361 4.992615 2.714430 2.184711 3.054385 4.161536 3.431627 1.093713 3.928181 2.171054 3.442751 5.165236 2.157783 3.628471 2.516417 3.941673 4.631394 4.449322 4.861134 0.000000 4.854833 4.536923 2.624996 4.202655 5.897942 3.451112 6.294700 6.908197 2.156211 3.928333 1.094144 3.445253 2.196623 3.653921 6.141065 7.364596 5.832992 6.316151 7.913993 6.900443 6.937040 5.021992 0.000000 7.852717 4.664982 5.329374 6.077653 5.070040 3.439365 5.241891 6.520391 3.885707 2.168226 3.434718 1.095241 2.176596 6.136675 4.607625 5.889492 4.409669 5.942018 7.090729 6.696208 7.108406 2.483501 4.357627 0.000000 7.114763 5.330481 4.610456 5.804642 6.303648 3.947002 6.556046 7.624838 3.420353 3.451237 2.177607 2.183296 1.093923 5.599116 6.165109 7.457186 5.794540 6.921925 8.445245 7.690293 7.953996 4.345113 2.535964 2.516295 0.000000 C10H11ClO3 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 0 0 203.55819999999994 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3s6;s6;s9;s10;s11s12;s1s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6746574 0.5048428 0.3232232 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= 6105 NPrTT= 30707 LenC2= 5628 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.51D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.19383818504 -1071.83664044552 0.357197739525 -1072.36754864661 -0.530908201095 -1072.42144304920 -0.053894402583 -1072.50983122362 -0.088388174419 -1072.52436128341 -0.014530059797 -1072.52556806053 -0.001206777115 -1072.52582679213 -0.000258731600 -1072.52583912976 -0.000012337629 -1072.52576509832 0.000074031432 -1072.52575917609 0.000005922235 -1072.52576579034 -0.000006614246 -1072.52576588979 -0.000000099453 -1072.52576595463 -0.000000064847 -1072.52576596158 -0.000000006949 -1072.52576596181 -0.000000000230 -1072.52576596186 -0.000000000041 -1072.52576596186 -0.000000000003 -1072.52576596 18 1.068332006305e+03 -4.494801831464e+03 1.368266383231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 2.75D+02 6.87D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 7.46D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 4.47D-01 1.15D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 4.51D-04 4.09D-03. 51 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 1.14D-07 3.01D-05. 9 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 1.33D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 2.35D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.393 12.112 145.447 -9.420 0.920 78.596 288.781 16.243 254.062 -30.521 8.135 141.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.900S 2017-06-27T13:08:07.000+02:00 -100.71162 -18.84601 -18.80161 -18.80131 -10.08570 -9.98622 -9.98282 -9.97482 -9.92751 -9.92459 -9.92425 -9.91948 -9.89662 -9.89612 -9.19033 -7.01620 -7.00307 -7.00147 -1.05242 -0.98550 -0.97564 -0.79910 -0.77443 -0.73372 -0.70223 -0.68215 -0.63411 -0.60559 -0.58914 -0.53900 -0.52821 -0.48697 -0.46261 -0.45599 -0.44520 -0.43078 -0.41992 -0.41210 -0.40837 -0.39539 -0.37395 -0.36016 -0.35318 -0.34971 -0.34610 -0.33755 -0.32442 -0.32110 -0.29901 -0.29547 -0.28861 -0.28291 -0.27944 -0.26066 -0.23998 -0.20777 -0.06939 -0.05215 -0.04692 -0.03876 0.03431 0.07565 0.07838 0.08292 0.10041 0.10800 0.11765 0.12254 0.12633 0.13289 0.14468 0.15905 0.16461 0.16679 0.17572 0.18511 0.19435 0.20179 0.21680 0.22057 0.23236 0.24891 0.25223 0.25692 0.26888 0.27917 0.28332 0.30046 0.31434 0.32279 0.32664 0.33507 0.34382 0.35549 0.35723 0.36252 0.36718 0.38096 0.38910 0.39611 0.41013 0.41518 0.42761 0.42886 0.44819 0.46132 0.48126 0.49958 0.52381 0.54384 0.57367 0.59822 0.60048 0.60546 0.62526 0.64459 0.65702 0.67055 0.68414 0.69606 0.70487 0.72835 0.78508 0.82781 0.83957 0.85337 0.87253 0.90097 0.90900 0.93042 0.94061 0.95825 0.97441 0.99668 1.03146 1.04246 1.05924 1.09169 1.11152 1.11912 1.13552 1.14617 1.15327 1.20220 1.23115 1.24826 1.27181 1.30077 1.45289 1.62719 1.70358 1.82153 5.87144 5.88227 5.89493 8.72668 22.25756 22.31873 22.47759 22.51747 22.56581 22.61507 22.63005 22.63221 22.64893 22.75605 41.47592 41.49925 41.57159 217.61503 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 24 25 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.032660 -0.287720 -0.215011 -0.126510 0.020510 0.332007 -0.685301 -0.689209 0.204067 -0.340677 -0.325702 -0.231566 -0.229951 0.063052 0.196538 0.213562 0.240925 0.247685 0.206265 0.236595 0.233351 0.244077 0.258436 0.230265 0.236975 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 O O C C C C C C C C C C -0.032660 -0.287720 -0.215011 -0.126510 0.217048 0.332007 0.016870 -0.012998 0.204067 -0.096600 -0.067266 -0.001302 0.007023 0.063052 0.00000 -1.68717810e+00 4.38596139e-01 -1.22600926e-01 1.58392607e+02 1.21119187e+01 1.45447145e+02 -9.41978185e+00 9.20357061e-01 7.85961836e+01 -7.2243 -4.9953 -2.8732 0.0023 0.0025 0.0028 40.1665 45.4197 56.1408 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 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|A|A|A|A|A|A 40.1328 45.3945 56.1263 82.2366 99.3365 144.9220 184.7355 190.3242 226.3755 239.8953 263.5067 294.8098 334.6403 381.7395 420.0365 441.5639 457.2417 490.8393 535.1450 558.3760 592.6146 601.8498 703.9991 729.2362 749.6160 773.8048 780.7413 846.5814 857.0217 919.5384 929.0587 934.1728 945.0563 972.3221 1017.8584 1036.2270 1081.8968 1101.9212 1151.7740 1155.6456 1170.1193 1184.9698 1238.9045 1266.0355 1317.4382 1344.5586 1381.9466 1386.6566 1401.5012 1441.0195 1455.9175 1467.6338 1469.6878 1477.6593 1489.4740 1582.3816 1615.5501 1713.5196 2976.9394 2992.4321 2997.2432 3088.0386 3096.7216 3101.2798 3106.2367 3139.6858 3157.1098 3166.5295 3180.3818 4.9063 9.2417 3.5418 5.2769 4.6722 3.8361 1.0347 4.9494 1.5519 3.1497 4.4149 4.9973 3.4550 3.0757 12.6782 2.9501 3.4136 4.5086 4.8979 5.1700 6.8155 11.5326 4.3426 4.0477 1.5633 5.5372 3.6047 1.5214 3.3080 3.2540 1.2976 1.3701 1.3344 1.3107 10.0514 2.0656 3.2827 1.7500 1.8824 1.9234 1.1147 1.9939 3.0547 1.5131 1.2959 1.4235 4.8217 1.3553 1.2228 2.5009 1.0515 1.0782 1.0470 2.5799 1.0601 6.8269 7.4878 13.0386 1.0844 1.0361 1.0363 1.0992 1.1000 1.1004 1.1004 1.0862 1.0896 1.0947 1.1004 0.0047 0.0112 0.0066 0.0210 0.0272 0.0475 0.0208 0.1056 0.0469 0.1068 0.1806 0.2559 0.2280 0.2641 1.3179 0.3389 0.4205 0.6400 0.8264 0.9497 1.4102 2.4612 1.2681 1.2682 0.5176 1.9535 1.2946 0.6424 1.4315 1.6211 0.6599 0.7044 0.7022 0.7301 6.1355 1.3068 2.2639 1.2520 1.4713 1.5134 0.8992 1.6496 2.7624 1.4290 1.3252 1.5163 5.4254 1.5354 1.4152 3.0598 1.3132 1.3683 1.3325 3.3189 1.3856 10.0716 11.5145 22.5559 5.6619 5.4662 5.4852 6.1756 6.2152 6.2354 6.2558 6.3084 6.3990 6.4670 6.5577 1.7900 1.1716 0.4264 0.7346 0.6429 0.0318 0.0925 0.4496 0.1390 2.2874 1.6902 3.2838 4.1503 3.4086 4.2238 12.1733 6.2761 1.2662 8.3794 27.3844 6.1979 9.8026 20.2231 7.1233 85.7143 8.6691 78.6729 3.2697 27.5823 51.8659 8.2417 5.9507 0.6440 0.0386 461.5470 102.9197 99.6471 96.4789 15.8426 18.9372 10.3715 38.9517 203.4125 17.2779 9.9301 4.4559 21.7675 31.8739 33.4235 9.7255 4.3146 5.5592 6.4910 136.6135 15.5242 4.4829 32.6615 298.2893 33.5788 13.2806 17.4129 21.5514 22.9106 23.9779 31.3578 3.8168 10.5613 14.8572 9.2483 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.11 -0.01 0.00 -0.06 -0.15 -0.02 -0.06 0.07 -0.09 0.19 -0.07 0.11 -0.04 0.04 -0.02 -0.04 -0.08 0.20 -0.20 0.08 0.15 -0.04 0.11 -0.03 -0.04 0.02 -0.02 -0.02 -0.11 -0.04 -0.03 0.09 -0.03 0.00 -0.04 -0.04 -0.01 0.06 -0.06 0.08 -0.01 0.08 0.10 0.09 0.30 -0.18 0.21 0.15 -0.19 0.02 0.22 -0.35 0.03 0.23 -0.02 0.23 0.09 0.06 0.08 0.17 -0.17 0.06 -0.01 -0.01 -0.19 -0.04 -0.04 0.18 -0.04 0.01 -0.07 -0.05 0.00 0.12 -0.11 0.30 -0.11 0.10 -0.07 0.14 -0.02 -0.07 0.03 0.00 -0.32 0.18 0.12 -0.03 -0.06 0.03 -0.04 0.07 -0.02 0.12 -0.09 0.21 -0.13 -0.07 -0.02 -0.07 0.04 0.02 0.02 0.03 -0.06 -0.05 -0.01 -0.03 0.03 -0.02 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