Gaussian 09 GINC-KIMIK2104 CBGUSER 000119346 EM64L-G09RevD.01 28-Aug-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 301.9397999999999 0 1 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25800.inp" -scrdir="/scratch/" chk=000119346.chk nprocshared=8 mem=21GB #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 000119346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 12 13 15 17 14 23 7 8 9 10 11 13 18 12 19 15 20 16 21 14 14 17 17 22 1.7259 1.7258 1.7289 1.7289 1.3654 0.9729 1.4469 1.3948 1.3949 1.3949 1.395 1.3949 1.0874 1.3948 1.0874 1.3949 1.0875 1.3948 1.0864 1.3949 1.3948 1.3949 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 6 6 10 6 6 13 6 6 12 7 7 15 7 7 16 1 1 9 2 2 8 5 5 12 3 3 10 11 11 17 4 4 15 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 13 18 18 12 19 19 15 20 20 16 21 21 9 14 14 8 14 14 12 13 13 10 17 17 17 22 22 15 16 16 108.4475 119.9976 119.9923 120.0101 120.0534 119.9461 120.0005 119.9934 121.701 118.2766 119.9943 121.7289 118.2459 120.0008 121.6191 118.3496 119.9938 122.6484 117.3279 118.901 121.0969 120.0021 118.9005 121.0981 120.0014 120.0014 120.0 119.9986 117.8295 122.1744 119.9962 120.0072 119.0519 120.9395 122.1846 117.8138 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 1 1 9 9 2 2 8 8 3 3 10 10 11 11 22 22 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 12 13 10 11 10 11 13 18 13 18 12 19 12 19 15 20 15 20 16 21 16 21 2 14 2 14 1 14 1 14 3 17 3 17 17 22 17 22 5 13 5 13 5 12 5 12 4 16 4 16 4 15 4 15 0.0043 -179.9992 150.0368 -30.0013 -29.9853 149.9767 179.9821 -2.0099 0.0042 178.0122 -179.972 -2.0301 0.0059 177.9478 179.9603 -2.0822 -0.0016 177.9559 -179.9633 -2.0076 -0.0014 177.9543 -179.9981 -0.0099 1.9262 -178.0855 179.9963 -0.0102 1.9833 -178.0231 -179.9674 0.0105 2.0089 -178.0131 -0.0047 179.5763 -178.0671 1.5138 -0.0057 179.9979 -179.9991 0.0045 -0.0029 179.9936 -179.9909 0.0055 -0.0095 179.9604 -179.9865 -0.0166 179.9848 0.0136 0.4119 -179.5592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 8515 NPrTT= 41412 LenC2= 7004 LenP2D= 22098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01462 0.01937 0.01939 0.02149 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02159 0.02160 0.02168 0.14114 0.15990 0.15991 0.15992 0.16017 0.16478 0.17358 0.22464 0.23484 0.23545 0.24208 0.24679 0.24998 0.24999 0.25000 0.25000 0.25004 0.25227 0.25760 0.27921 0.32631 0.32891 0.33306 0.35111 0.35119 0.35137 0.35199 0.35398 0.39609 0.42292 0.42382 0.42742 0.42834 0.46210 0.46475 0.46481 0.46487 0.46489 0.46570 0.46719 0.50030 0.52144 0.53709 RFO step: Lambda=-1.30079877D-05. 1 2 3 0.00254481 0.00000284 0.00000000 0.00000214 0.00000057 0.00000057 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 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 3.45608 3.41605 3.42452 3.41960 2.62208 1.88132 2.81449 2.68728 2.68463 2.68432 2.68831 2.65140 2.06684 2.64586 2.06673 2.65897 2.06806 2.66044 2.06849 2.68158 2.67977 2.66820 2.66585 2.06736 1.92234 2.10776 2.11081 2.06462 2.10545 2.11683 2.06091 2.10980 2.10168 2.07111 2.08975 2.10750 2.08530 2.10918 2.10490 2.06848 2.11264 2.09616 2.07383 2.09735 2.04073 2.14504 2.08860 2.07238 2.12215 2.16573 2.08245 2.03500 2.06760 2.11364 2.10188 2.09740 2.10545 2.08024 2.12082 2.07800 2.08436 0.00410 -3.13657 2.59418 -0.54624 -0.54902 2.59375 3.13914 -0.03986 -0.00088 3.10331 -3.14052 -0.03736 -0.00050 3.10266 3.14039 -0.03980 -0.00235 3.10065 3.13997 -0.03790 -0.00047 3.10485 3.13097 0.00101 0.02614 -3.10382 3.13001 0.00183 0.02635 -3.10182 3.13314 0.00350 0.02935 -3.10029 0.00216 3.12985 -3.10362 0.02408 0.01223 -3.13027 3.14082 -0.00168 0.01092 -3.12981 3.14098 0.00025 0.01280 -3.13110 -3.14106 -0.00178 3.13832 -0.00103 0.01042 -3.12892 0.00091 -0.00007 -0.00049 -0.00069 -0.00171 -0.00041 -0.00056 -0.00022 -0.00002 -0.00013 -0.00050 -0.00012 -0.00014 -0.00028 -0.00018 0.00002 -0.00017 0.00007 -0.00009 -0.00032 -0.00036 -0.00056 -0.00006 -0.00015 -0.00021 0.00002 -0.00004 0.00002 -0.00003 -0.00018 0.00021 -0.00011 0.00006 0.00005 -0.00026 0.00014 0.00011 -0.00023 0.00006 0.00017 -0.00004 0.00009 -0.00006 -0.00048 0.00003 0.00045 -0.00029 0.00001 0.00028 -0.00010 0.00047 -0.00037 -0.00022 0.00013 0.00009 -0.00015 -0.00006 0.00021 0.00019 -0.00029 0.00010 0.00000 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 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 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00338 0.00192 0.00174 0.00134 -0.00051 0.00046 -0.00046 0.00011 0.00005 0.00011 -0.00009 -0.00069 -0.00025 -0.00083 -0.00027 -0.00061 -0.00023 -0.00025 -0.00015 -0.00034 -0.00014 -0.00073 -0.00037 -0.00014 -0.00008 0.00004 -0.00009 0.00005 -0.00018 -0.00008 0.00026 -0.00036 -0.00018 0.00053 -0.00084 0.00002 0.00082 -0.00069 0.00010 0.00058 0.00013 -0.00056 0.00042 -0.00023 -0.00153 0.00176 -0.00036 -0.00078 0.00114 0.00077 0.00097 -0.00175 -0.00032 -0.00013 0.00045 -0.00056 0.00062 -0.00006 -0.00009 -0.00032 0.00041 0.00005 0.00011 -0.00116 -0.00119 -0.00111 -0.00113 0.00020 -0.00017 0.00014 -0.00022 0.00002 -0.00006 0.00007 -0.00001 0.00010 -0.00017 0.00012 -0.00015 0.00010 -0.00019 0.00008 -0.00022 -0.00023 -0.00029 0.00014 0.00008 -0.00006 -0.00014 0.00004 -0.00005 -0.00007 -0.00025 0.00021 0.00002 -0.00015 -0.00023 0.00016 0.00008 -0.00003 -0.00009 0.00006 0.00000 0.00009 0.00015 0.00016 0.00022 0.00015 -0.00001 0.00034 0.00018 -0.00014 0.00002 -0.00007 0.00009 0.00167 -0.00081 -0.00211 -0.00257 -0.00316 -0.00101 -0.00092 -0.00035 0.00017 -0.00019 -0.00092 0.00025 -0.00019 -0.00005 -0.00032 0.00056 -0.00031 0.00044 -0.00009 -0.00036 -0.00060 -0.00069 0.00024 -0.00033 -0.00121 0.00005 -0.00011 0.00006 0.00003 -0.00065 0.00063 -0.00015 0.00028 -0.00011 -0.00063 0.00058 0.00005 -0.00056 -0.00001 0.00058 -0.00011 0.00070 -0.00056 -0.00185 0.00085 0.00101 -0.00095 0.00039 0.00056 -0.00056 0.00140 -0.00084 -0.00073 0.00057 0.00016 -0.00028 -0.00087 0.00115 0.00082 -0.00097 0.00015 -0.00010 -0.00041 -0.00256 -0.00255 -0.00245 -0.00243 -0.00026 0.00039 -0.00037 0.00027 -0.00008 -0.00003 0.00004 0.00008 -0.00021 0.00018 -0.00022 0.00017 -0.00025 0.00045 -0.00024 0.00046 0.00121 0.00051 0.00057 -0.00014 0.00094 0.00019 0.00087 0.00013 0.00052 0.00050 0.00015 0.00012 0.00043 0.00105 -0.00029 0.00033 -0.00108 -0.00078 -0.00038 -0.00007 -0.00068 -0.00097 0.00001 -0.00027 -0.00099 -0.00032 -0.00098 -0.00030 0.00050 -0.00015 -0.00009 -0.00075 0.00505 0.00111 -0.00037 -0.00123 -0.00367 -0.00056 -0.00139 -0.00025 0.00021 -0.00008 -0.00101 -0.00044 -0.00045 -0.00088 -0.00059 -0.00005 -0.00053 0.00020 -0.00024 -0.00069 -0.00075 -0.00142 -0.00013 -0.00046 -0.00129 0.00010 -0.00020 0.00010 -0.00015 -0.00074 0.00089 -0.00052 0.00010 0.00043 -0.00147 0.00060 0.00087 -0.00124 0.00008 0.00116 0.00002 0.00014 -0.00015 -0.00208 -0.00068 0.00277 -0.00131 -0.00039 0.00170 0.00021 0.00238 -0.00259 -0.00105 0.00044 0.00061 -0.00084 -0.00025 0.00109 0.00073 -0.00128 0.00056 -0.00006 -0.00030 -0.00373 -0.00373 -0.00355 -0.00356 -0.00006 0.00022 -0.00023 0.00005 -0.00006 -0.00009 0.00011 0.00008 -0.00011 0.00001 -0.00010 0.00002 -0.00015 0.00025 -0.00016 0.00025 0.00098 0.00021 0.00071 -0.00006 0.00088 0.00005 0.00091 0.00008 0.00045 0.00024 0.00035 0.00015 0.00028 0.00082 -0.00013 0.00041 -0.00111 -0.00087 -0.00031 -0.00008 -0.00059 -0.00081 0.00017 -0.00006 -0.00084 -0.00033 -0.00063 -0.00013 0.00037 -0.00013 -0.00016 -0.00066 3.46113 3.41717 3.42415 3.41838 2.61840 1.88077 2.81310 2.68703 2.68484 2.68424 2.68731 2.65096 2.06640 2.64498 2.06614 2.65892 2.06753 2.66063 2.06825 2.68089 2.67902 2.66678 2.66572 2.06690 1.92105 2.10785 2.11061 2.06472 2.10530 2.11609 2.06179 2.10929 2.10178 2.07153 2.08828 2.10810 2.08618 2.10794 2.10499 2.06964 2.11266 2.09630 2.07368 2.09526 2.04005 2.14781 2.08729 2.07199 2.12386 2.16594 2.08483 2.03241 2.06655 2.11408 2.10249 2.09657 2.10521 2.08133 2.12155 2.07671 2.08492 0.00404 -3.13686 2.59045 -0.54997 -0.55258 2.59018 3.13908 -0.03963 -0.00111 3.10336 -3.14058 -0.03745 -0.00040 3.10274 3.14028 -0.03979 -0.00245 3.10067 3.13982 -0.03764 -0.00063 3.10509 3.13195 0.00122 0.02684 -3.10388 3.13089 0.00189 0.02726 -3.10174 3.13359 0.00374 0.02971 -3.10014 0.00243 3.13067 -3.10374 0.02450 0.01113 -3.13113 3.14050 -0.00176 0.01033 -3.13063 3.14115 0.00019 0.01197 -3.13143 3.14149 -0.00190 3.13868 -0.00116 0.01026 -3.12958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001709 0.000257 0.007276 0.002545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213236e-05 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 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 12 13 15 17 14 23 7 8 9 10 11 13 18 12 19 15 20 16 21 14 14 17 17 22 1.8289 1.8077 1.8122 1.8096 1.3875 0.9956 1.4894 1.422 1.4206 1.4205 1.4226 1.4031 1.0937 1.4001 1.0937 1.4071 1.0944 1.4078 1.0946 1.419 1.4181 1.412 1.4107 1.094 -DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0017|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002 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 14 7 7 8 6 6 10 6 6 13 6 6 12 7 7 15 7 7 16 1 1 9 2 2 8 5 5 12 3 3 10 11 11 17 4 4 15 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 13 18 18 12 19 19 15 20 20 16 21 21 9 14 14 8 14 14 12 13 13 10 17 17 17 22 22 15 16 16 110.1419 120.7655 120.9405 118.294 120.6333 121.2855 118.0812 120.8829 120.4176 118.6657 119.7341 120.7506 119.4791 120.847 120.6021 118.515 121.0452 120.1012 118.8216 120.1692 116.9252 122.9015 119.6677 118.7385 121.5905 124.0873 119.3157 116.5971 118.4649 121.1027 120.4287 120.1724 120.6336 119.1893 121.5143 119.0605 119.4251 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001 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 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 1 1 9 9 2 2 8 8 3 3 10 10 11 11 22 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 12 13 10 11 10 11 13 18 13 18 12 19 12 19 15 20 15 20 16 21 16 21 2 14 2 14 1 14 1 14 3 17 3 17 17 22 17 22 5 13 5 13 5 12 5 12 4 16 4 16 4 15 4 0.2347 -179.712 148.6355 -31.297 -31.4568 148.6107 179.8597 -2.2835 -0.0503 177.8064 -179.9387 -2.1404 -0.0288 177.7695 179.9309 -2.2803 -0.1345 177.6543 179.9071 -2.1713 -0.027 177.8945 179.3911 0.0579 1.4975 -177.8357 179.3363 0.1051 1.5098 -177.7214 179.5157 0.2007 1.6817 -177.6333 0.1236 179.3274 -177.8241 1.3798 0.701 -179.351 179.9556 -0.0965 0.6255 -179.325 179.9648 0.0142 0.7336 -179.3987 180.0304 -0.1019 179.8122 -0.0588 0.5969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.9397999999999 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437758 0.000000 7.410394 8.982380 0.000000 9.314418 9.279795 3.236393 0.000000 2.983711 2.983561 8.932850 10.119376 0.000000 3.994489 3.994352 5.137050 5.964543 4.155007 0.000000 5.149456 5.149424 3.987247 4.517803 5.601880 1.446873 0.000000 4.515461 2.692762 6.334416 6.759858 3.662668 1.394774 2.461046 0.000000 2.692792 4.515325 5.354936 6.781010 3.662633 1.394862 2.461057 2.416019 0.000000 5.374573 6.345092 2.680813 4.026727 6.415196 2.461835 1.394887 3.677662 2.910576 0.000000 6.343789 5.372245 4.518022 3.986930 6.413058 2.460574 1.394966 2.908611 3.676613 2.416090 0.000000 1.725918 4.014425 6.685731 8.155378 2.390560 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97464 1.00944 1.08864 0.93334 1.79959 1.78659 1.80252 0.22698 0.22807 0.22743 0.88933 0.72392 0.91989 0.85756 0.60202 0.95096 0.74382 1.22403 0.97459 1.00953 1.09267 0.91877 1.79830 1.78846 1.80176 0.22704 0.22802 0.22752 0.87388 0.74710 0.90962 0.82130 0.63630 0.94135 0.74382 1.22403 0.97459 1.00954 1.09141 0.91984 1.79831 1.78955 1.80076 0.22711 0.22799 0.22756 0.87344 0.76034 0.89736 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0.65998 0.92061 0.83946 0.84747 0.01339 -0.07705 0.20823 1.17435 0.81401 0.75283 0.51371 0.93015 0.91496 0.78695 0.00989 0.11226 0.20879 1.17432 0.81391 0.74441 0.63794 0.80300 0.94054 0.86693 -0.04296 0.00346 0.20924 0.51499 0.21531 0.51559 0.21844 0.51522 0.21739 0.51900 0.22873 0.51466 0.22377 0.48639 0.15578 0.7601 0.4435 -0.7379 1.1485 -138.2129 -118.1408 -126.8687 12.3804 -0.1964 1.5588 -10.4721 9.6000 0.8721 12.3804 -0.1964 1.5588 92.5071 -43.3286 -10.4113 13.1916 21.1250 -16.9372 17.1268 -11.6844 -8.1269 -4.0289 -8542.5674 -1951.0187 -262.2412 370.0022 4.4666 120.8529 25.5013 29.9885 15.1983 -1674.0997 -1447.4476 -379.7890 12.8203 20.7157 31.9525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.9397999999999 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548025 0.000000 7.716322 9.244555 0.000000 9.636070 9.584891 3.294031 0.000000 3.062977 2.990277 9.206353 10.411546 0.000000 4.131120 4.117945 5.293975 6.149242 4.262812 0.000000 5.335359 5.308250 4.111644 4.659882 5.751999 1.489365 0.000000 4.617937 2.783368 6.514607 6.982272 3.715732 1.422047 2.531243 0.000000 2.806938 4.623618 5.543589 6.988823 3.761573 1.420644 2.532225 2.440409 0.000000 5.602836 6.522804 2.773887 4.125889 6.602815 2.528233 1.420480 3.766223 3.017024 0.000000 6.551988 5.574290 4.623792 4.100881 6.590891 2.538216 1.422595 3.027797 3.774232 2.438028 0.000000 1.828878 4.084823 6.880921 8.366118 2.479105 2.439602 3.809891 2.789353 1.400128 4.392610 4.934911 0.000000 4.087571 1.807696 7.684090 8.368047 2.421365 2.457443 3.821430 1.403061 2.815984 4.941799 4.407610 2.413803 0.000000 2.776477 2.782765 7.883842 9.025018 1.387543 2.875854 4.365198 2.462528 2.476383 5.237954 5.242521 1.419031 1.418074 0.000000 6.946799 7.700735 1.812179 2.817669 7.988291 3.822655 2.459117 4.946210 4.400668 1.407065 2.811992 5.787748 6.216938 6.614369 0.000000 7.734787 6.917038 4.120539 2.782912 7.980131 3.831949 2.464047 4.412123 4.953073 2.817684 1.407842 6.211530 5.803178 6.619876 2.437381 0.000000 7.911994 7.879029 2.814448 1.809577 8.602429 4.339877 2.850522 5.214914 5.212280 2.446597 2.443051 6.576620 6.587137 7.215717 1.411951 1.410706 0.000000 5.710820 2.888040 6.707566 6.710087 4.573902 2.189379 2.758608 1.093727 3.439548 4.071430 2.765786 3.882414 2.153387 3.439305 5.038379 4.058773 5.041341 0.000000 2.926043 5.716611 4.935152 6.729000 4.636484 2.191611 2.766563 3.441856 1.093665 2.762580 4.083436 2.159526 3.908920 3.454306 4.053072 5.049398 5.043511 4.361461 0.000000 4.999162 6.711080 2.863950 4.973317 6.360549 2.757824 2.190468 4.072623 2.757147 1.094370 3.439922 4.046030 5.035371 5.065477 2.155850 3.911258 3.426422 4.585158 2.275210 0.000000 6.729617 4.963399 5.717969 4.942538 6.328268 2.764580 2.187202 2.765107 4.078358 3.436601 1.094597 5.022645 4.053175 5.063416 3.906026 2.160084 3.426107 2.276467 4.594611 4.358146 0.000000 8.671592 7.372056 4.980440 2.891963 8.711523 4.715392 3.456929 5.088031 5.902824 3.911608 2.179093 7.100494 6.454916 7.387065 3.425221 1.094001 2.166164 4.562348 6.059864 5.005132 2.493142 0.000000 2.464734 3.985349 9.372504 10.826717 0.995553 4.719601 6.190723 4.427398 3.931191 6.889496 7.152491 2.537095 3.254669 1.966659 8.291250 8.512791 9.022069 5.373913 4.628969 6.515321 6.988898 9.304438 0.000000 0.5559255 0.1297768 0.1079124 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= 194 195 198 199 200 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 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= 8515 NPrTT= 41412 LenC2= 6931 LenP2D= 21714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.76D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 195 195 195 196 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2374.94767178302 -2374.93646031545 0.011211467576 -2375.18227491690 -0.245814601452 -2375.18504147948 -0.002766562578 -2375.27200188297 -0.086960403491 -2375.27305812150 -0.001056238530 -2375.27346611830 -0.000407996803 -2375.27348765067 -0.000021532368 -2375.27348986649 -0.000002215817 -2375.27364563135 -0.000155764862 -2375.27364572005 -0.000000088700 -2375.27364559101 0.000000129041 -2375.27364601961 -0.000000428606 -2375.27364604053 -0.000000020918 -2375.27364604126 -0.000000000732 -2375.27364604132 -0.000000000060 -2375.27364604129 0.000000000037 -2375.27364604137 -0.000000000083 -2375.27364604 18 2.368882335295e+03 -8.686960149998e+03 2.408630848309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754575. IVT= 158980 IEndB= 158980 NGot= 2818572288 MDV= 2553786794 LenX= 2553786794 LenY= 2553740557 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99061107e-01 1.74481697e-01 -2.90306835e-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 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.022867589 0.038573900 -0.006865091 0.023901815 -0.028811068 0.006631120 -0.023223767 0.029638267 0.010764113 -0.039655352 -0.001889851 -0.000539428 0.016889439 -0.019432848 0.004177875 -0.000878741 0.001808643 0.000052360 0.004209983 0.000470045 0.000097965 0.009603805 -0.008415764 0.002008043 0.007812702 0.012375230 -0.002098583 -0.006040503 0.005470891 0.002105694 -0.011221507 -0.012496944 -0.004246771 -0.037823685 -0.024551178 0.004123256 -0.022263188 0.011565584 -0.003712769 0.012841460 0.004252768 -0.000402910 0.015472482 -0.011477510 -0.004912220 0.005468116 -0.008520147 -0.002437283 0.013920385 -0.003754805 -0.001193837 -0.002592628 -0.002612679 0.000845255 -0.003880088 0.002022673 -0.000964791 0.002430429 0.002703488 0.001453618 0.005713021 -0.001626982 -0.001116340 -0.005110213 -0.002326529 -0.001049751 0.011558445 0.017034817 -0.002719526 0.039655352 0.013303669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2375.29564312715 -2375.29582975771 -0.000186630553 -2375.29579271159 0.000037046115 -2375.29584828705 -0.000055575456 -2375.29603325604 -0.000184968991 -2375.29603271362 0.000000542423 -2375.29603332351 -0.000000609895 -2375.29603366506 -0.000000341548 -2375.29603373326 -0.000000068205 -2375.29603373349 -0.000000000229 -2375.29603373382 -0.000000000322 -2375.29603373383 -0.000000000019 -2375.29603373 12 2.367516471324e+03 -8.608311695478e+03 2.370128240699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754575. IVT= 158980 IEndB= 158980 NGot= 2818572288 MDV= 2553786794 LenX= 2553786794 LenY= 2553740557 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -100.741313 -100.721404 -100.721240 -100.718936 -18.824367 -10.012866 -9.996985 -9.993547 -9.992013 -9.990495 -9.953492 -9.953355 -9.946526 -9.943731 -9.943229 -9.942924 -9.938356 -9.220137 -9.200279 -9.200129 -9.197736 -7.045727 -7.032480 -7.031694 -7.026413 -7.026276 -7.023992 -7.012265 -7.012091 -7.011593 -7.011469 -7.009695 -7.008963 -1.008678 -0.848632 -0.842291 -0.816424 -0.794858 -0.791175 -0.769442 -0.723387 -0.701324 -0.690950 -0.676905 -0.604183 -0.593656 -0.572630 -0.550990 -0.529180 -0.493951 -0.478299 -0.451642 -0.445895 -0.431142 -0.425684 -0.415416 -0.410502 -0.405941 -0.391586 -0.385107 -0.371191 -0.355401 -0.347639 -0.338390 -0.336240 -0.334075 -0.313668 -0.311572 -0.310135 -0.294136 -0.292748 -0.280111 -0.274784 -0.253423 -0.245524 -0.240546 -0.215954 -0.091151 -0.076064 -0.068756 -0.063096 -0.055148 -0.036089 -0.012476 0.004068 0.030032 0.054495 0.082061 0.085736 0.101228 0.110735 0.131508 0.137031 0.158048 0.172958 0.177130 0.181096 0.191708 0.201170 0.206522 0.238995 0.256016 0.258148 0.260021 0.279389 0.297054 0.297986 0.298761 0.312233 0.315327 0.331692 0.335854 0.342681 0.346851 0.347972 0.354972 0.357211 0.364217 0.371152 0.373781 0.380963 0.397431 0.398867 0.404701 0.416670 0.441488 0.446813 0.448807 0.469061 0.480214 0.486583 0.492852 0.501981 0.518626 0.527660 0.535810 0.556043 0.586250 0.598285 0.602736 0.615110 0.621790 0.639070 0.640464 0.657278 0.659504 0.672877 0.681133 0.700215 0.706550 0.718733 0.730993 0.736021 0.743173 0.796268 0.807143 0.825959 0.830021 0.840950 0.880866 0.903826 0.926077 0.931005 0.948163 0.958722 0.965223 1.007502 1.034823 1.046880 1.064610 1.091937 1.129223 1.138674 1.160004 1.181751 1.209879 1.276035 1.292001 1.366578 1.408277 1.700731 5.839986 5.841925 5.843992 5.864394 5.873951 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10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97488 1.00995 1.08891 0.93702 1.79833 1.78649 1.80244 0.22749 0.22863 0.22777 0.86832 0.71547 0.91480 0.87256 0.65700 0.96784 0.74384 1.22400 0.97484 1.00988 1.09376 0.92375 1.79720 1.78833 1.80170 0.22747 0.22840 0.22777 0.85576 0.74060 0.90596 0.83196 0.67428 0.95299 0.74384 1.22400 0.97487 1.00983 1.09310 0.92366 1.79734 1.78935 1.80058 0.22751 0.22837 0.22782 0.85702 0.75292 0.89214 0.83576 0.70063 0.93116 0.74384 1.22400 0.97483 1.00993 1.09324 0.92142 1.78132 1.80338 1.80257 0.22892 0.22708 0.22764 0.65138 0.93370 0.91771 0.54725 0.94667 0.96535 1.13232 0.85941 0.95241 0.89404 1.01752 1.13599 1.29983 0.27202 0.31022 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0.51060 0.22120 0.51117 0.22255 0.51473 0.23676 0.51026 0.22913 0.47237 0.15894 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 Cl Cl Cl O C C C C C C C C C C C C H H H H H H -0.045730 -0.002483 -0.009908 -0.000240 -0.380037 0.413548 0.372005 -0.389109 -0.395207 -0.345572 -0.389463 -0.279048 -0.278832 0.465354 -0.089425 -0.211285 -0.114471 0.267609 0.268198 0.266276 0.248512 0.260613 0.368693 0.00000 3.65357809e-01 6.90875717e-02 -3.21031745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9286 0.1756 -0.8160 1.2486 -139.3967 -119.8995 -127.9026 13.0029 0.1769 1.8944 -10.3305 9.1668 1.1637 13.0029 0.1769 1.8944 115.2272 -47.8515 -12.7246 9.4046 20.5209 -19.2900 17.3024 -12.6681 -8.9305 -3.7600 -9050.1507 -2019.3029 -285.9642 401.3112 16.1805 112.3718 33.1474 40.3426 21.9766 -1789.2065 -1552.9952 -393.3217 19.5915 26.4079 30.4607 0 -2375.2960337 9.835E-9 4.684E-4 -7.6804426,6.8152749,0.8651677,9.667375,0.1314921,1.4084648 C01 [X(C12H6Cl4O1)] 0.3653578 0.0690876 -0.3210317 @ 0.000278480 0.000863257 -0.000144414 -0.000109490 -0.000002310 -0.000031866 0.000354934 -0.000317168 -0.000141567 0.000705025 -0.000062914 -0.000011511 -0.001477828 0.000411595 -0.000141792 -0.000201020 -0.000317195 0.000006506 -0.000085046 -0.000232248 -0.000081877 -0.000104777 -0.000234139 0.000098922 -0.000020490 0.000686170 -0.000174000 0.000249142 0.000405801 0.000206559 0.000565523 0.000375513 0.000074475 -0.000545871 -0.001769338 0.000286450 -0.000238025 0.000765083 -0.000123318 0.001936881 -0.000163186 0.000121664 -0.000574318 -0.000415166 -0.000115637 -0.000515997 -0.000205497 -0.000108955 -0.000213122 0.000657390 0.000216289 0.000058708 0.000119133 -0.000026127 0.000109431 -0.000139609 0.000029437 -0.000014752 -0.000161813 -0.000066000 -0.000108026 0.000027780 0.000021575 0.000183367 0.000067234 0.000053971 -0.000232729 -0.000358375 0.000051216 301.9397999999999 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000119346 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H6Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11431.inp" -scrdir="/scratch/" chk=000119346-Freq.chk nprocshared=8 mem=21GB #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 000119346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001941 0.000473 0.010425 0.004236 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.690377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.3709563961 214 480 214 77 77 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 0 301.9397999999999 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548025 0.000000 7.716323 9.244555 0.000000 9.636070 9.584891 3.294031 0.000000 3.062976 2.990277 9.206354 10.411546 0.000000 4.131121 4.117944 5.293976 6.149242 4.262812 0.000000 5.335359 5.308249 4.111645 4.659883 5.751999 1.489365 0.000000 4.617938 2.783367 6.514607 6.982272 3.715732 1.422046 2.531243 0.000000 2.806938 4.623617 5.543590 6.988823 3.761573 1.420644 2.532225 2.440409 0.000000 5.602837 6.522804 2.773887 4.125888 6.602816 2.528234 1.420481 3.766224 3.017024 0.000000 6.551988 5.574289 4.623792 4.100881 6.590891 2.538217 1.422595 3.027797 3.774232 2.438028 0.000000 1.828878 4.084823 6.880922 8.366118 2.479105 2.439602 3.809891 2.789353 1.400128 4.392611 4.934911 0.000000 4.087571 1.807697 7.684090 8.368047 2.421365 2.457442 3.821429 1.403061 2.815983 4.941798 4.407609 2.413802 0.000000 2.776477 2.782764 7.883842 9.025018 1.387543 2.875853 4.365197 2.462528 2.476384 5.237954 5.242522 1.419031 1.418074 0.000000 6.946799 7.700735 1.812178 2.817669 7.988292 3.822656 2.459118 4.946210 4.400669 1.407064 2.811992 5.787748 6.216938 6.614370 0.000000 7.734788 6.917038 4.120539 2.782911 7.980131 3.831950 2.464048 4.412124 4.953074 2.817684 1.407842 6.211531 5.803178 6.619876 2.437382 0.000000 7.911994 7.879028 2.814448 1.809576 8.602429 4.339878 2.850522 5.214915 5.212281 2.446597 2.443051 6.576620 6.587136 7.215717 1.411951 1.410705 0.000000 5.710821 2.888040 6.707566 6.710086 4.573902 2.189379 2.758608 1.093727 3.439548 4.071430 2.765786 3.882414 2.153388 3.439305 5.038379 4.058773 5.041341 0.000000 2.926043 5.716611 4.935153 6.729000 4.636483 2.191612 2.766563 3.441856 1.093665 2.762581 4.083437 2.159526 3.908919 3.454306 4.053072 5.049399 5.043511 4.361461 0.000000 4.999162 6.711079 2.863951 4.973317 6.360549 2.757824 2.190469 4.072623 2.757147 1.094371 3.439922 4.046030 5.035370 5.065477 2.155851 3.911259 3.426423 4.585158 2.275210 0.000000 6.729618 4.963398 5.717970 4.942538 6.328268 2.764580 2.187202 2.765108 4.078359 3.436602 1.094598 5.022646 4.053174 5.063416 3.906027 2.160085 3.426108 2.276467 4.594612 4.358146 0.000000 8.671593 7.372056 4.980440 2.891963 8.711523 4.715393 3.456929 5.088031 5.902825 3.911608 2.179093 7.100494 6.454916 7.387065 3.425221 1.094001 2.166163 4.562348 6.059865 5.005132 2.493142 0.000000 2.464734 3.985349 9.372504 10.826716 0.995554 4.719600 6.190722 4.427398 3.931190 6.889496 7.152491 2.537095 3.254669 1.966659 8.291250 8.512791 9.022069 5.373913 4.628969 6.515320 6.988898 9.304438 0.000000 C12H6Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:11,16,10,8,9,7,6,17,15,13,12,14,4,3,2,1,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s5s12s13;s3s10;s11;s4s15s16;s8;s9;s10;s11;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5559255 0.1297768 0.1079124 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= 8515 NPrTT= 41412 LenC2= 6931 LenP2D= 21714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.76D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 195 196 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2375.02094023176 -2374.99797819429 0.022962037462 -2375.21312731566 -0.215149121367 -2375.20181897692 0.011308338745 -2375.28406588728 -0.082246910367 -2375.29509530545 -0.011029418170 -2375.29577950806 -0.000684202604 -2375.29582129984 -0.000041791778 -2375.29582621506 -0.000004915223 -2375.29601798785 -0.000191772786 -2375.29601729687 0.000000690973 -2375.29601814978 -0.000000852910 -2375.29601845130 -0.000000301515 -2375.29601849765 -0.000000046351 -2375.29601849939 -0.000000001739 -2375.29601849965 -0.000000000260 -2375.29601849966 -0.000000000012 -2375.29601849966 -0.000000000004 -2375.29601850 18 2.367516595621e+03 -8.608312104536e+03 2.370128534019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754919. IVT= 159324 IEndB= 159324 NGot= 2818572288 MDV= 2553786450 LenX= 2553786450 LenY= 2553740213 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= 23005 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602816. 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= 23005 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= 1.47D-14 1.39D-09 XBig12= 7.21D+02 2.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 1.17D+02 2.64D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 7.15D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 2.46D-03 4.93D-03. 67 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 4.21D-07 6.28D-05. 20 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 8.10D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 2.37D-14 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 366 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.770 0.430 186.909 2.356 5.981 72.118 533.465 -5.590 384.817 6.247 17.965 113.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.400S 2017-08-28T12:58:14.000+02:00 -100.74131 -100.72140 -100.72124 -100.71893 -18.82437 -10.01287 -9.99698 -9.99354 -9.99201 -9.99049 -9.95349 -9.95335 -9.94652 -9.94373 -9.94323 -9.94292 -9.93835 -9.22013 -9.20027 -9.20013 -9.19773 -7.04572 -7.03248 -7.03169 -7.02641 -7.02627 -7.02399 -7.01226 -7.01209 -7.01159 -7.01146 -7.00969 -7.00896 -1.00868 -0.84863 -0.84229 -0.81642 -0.79486 -0.79117 -0.76944 -0.72339 -0.70132 -0.69095 -0.67690 -0.60418 -0.59365 -0.57263 -0.55099 -0.52918 -0.49395 -0.47830 -0.45164 -0.44589 -0.43114 -0.42568 -0.41541 -0.41050 -0.40594 -0.39159 -0.38510 -0.37119 -0.35540 -0.34764 -0.33839 -0.33624 -0.33407 -0.31367 -0.31157 -0.31013 -0.29413 -0.29275 -0.28011 -0.27478 -0.25342 -0.24552 -0.24055 -0.21595 -0.09115 -0.07606 -0.06875 -0.06309 -0.05515 -0.03609 -0.01248 0.00407 0.03003 0.05450 0.08206 0.08574 0.10123 0.11074 0.13151 0.13704 0.15805 0.17296 0.17713 0.18109 0.19171 0.20117 0.20653 0.23901 0.25602 0.25817 0.26003 0.27939 0.29705 0.29799 0.29876 0.31224 0.31533 0.33170 0.33587 0.34269 0.34686 0.34798 0.35497 0.35722 0.36422 0.37116 0.37379 0.38098 0.39743 0.39887 0.40470 0.41668 0.44149 0.44681 0.44882 0.46907 0.48021 0.48658 0.49286 0.50198 0.51863 0.52766 0.53582 0.55605 0.58626 0.59828 0.60274 0.61512 0.62180 0.63907 0.64049 0.65730 0.65952 0.67289 0.68114 0.70022 0.70656 0.71874 0.73100 0.73602 0.74317 0.79627 0.80715 0.82597 0.83003 0.84097 0.88087 0.90383 0.92608 0.93101 0.94817 0.95872 0.96522 1.00751 1.03484 1.04688 1.06461 1.09192 1.12921 1.13867 1.16000 1.18176 1.20988 1.27605 1.29200 1.36658 1.40828 1.70073 5.83999 5.84193 5.84400 5.86442 5.87394 5.87757 5.88339 5.88833 5.89764 5.90200 5.90600 5.94207 8.72973 8.78674 8.83777 8.89380 22.19792 22.37199 22.49969 22.52454 22.53782 22.58797 22.60245 22.66649 22.66905 22.67436 22.74091 22.77109 41.48950 217.62434 217.68710 217.74834 217.80703 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 Cl Cl Cl O C C C C C C C C C C C C H H H H H H -0.045717 -0.002482 -0.009925 -0.000253 -0.380032 0.413511 0.372046 -0.389098 -0.395166 -0.345544 -0.389495 -0.279030 -0.278860 0.465337 -0.089417 -0.211277 -0.114463 0.267592 0.268184 0.266274 0.248508 0.260610 0.368698 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 15 16 17 Cl Cl Cl Cl O C C C C C C C C C C C C -0.045717 -0.002482 -0.009925 -0.000253 -0.011334 0.413511 0.372046 -0.121506 -0.126981 -0.079271 -0.140987 -0.279030 -0.278860 0.465337 -0.089417 0.049333 -0.114463 0.00000 3.66533292e-01 8.84737683e-02 -3.14894211e-01 3.00769817e+02 4.30284843e-01 1.86908956e+02 2.35632772e+00 5.98084335e+00 7.21176017e+01 -1.1136 0.0008 0.0029 0.0033 4.8630 5.6554 29.6565 46.1526 63.3382 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 29.6126 46.1463 63.3365 100.9141 124.0001 154.8376 181.3723 184.6998 202.6555 209.3261 239.3816 269.5954 288.2355 341.9227 355.1631 378.7952 417.7915 439.9353 456.8880 464.7504 485.6676 491.2750 537.6579 583.1157 624.5918 643.8234 671.4746 702.8443 715.3017 751.0872 775.9941 822.1737 862.0749 867.0270 881.1661 889.9838 952.7473 999.6173 1048.7602 1057.6720 1123.5709 1146.4962 1154.2610 1233.7584 1250.9047 1274.0806 1311.2370 1327.6356 1369.4046 1397.3008 1407.8594 1449.4391 1490.7648 1550.0367 1566.7580 1595.6008 1606.9348 3147.9291 3158.3224 3165.5775 3168.2760 3171.9102 3487.1659 13.7796 11.2793 11.9366 12.6470 7.0747 26.1678 7.1331 21.3431 12.9711 5.0115 13.3370 7.7753 8.2722 7.4514 16.9780 7.7921 9.1625 3.2000 1.1126 6.4751 7.6355 5.3966 5.2346 4.8245 4.5601 8.6880 8.0438 3.4102 4.6603 9.0189 7.3021 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