Gaussian 09 GINC-KIMIK2032 CBGUSER 000091728 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.3933999999999 0 1 AuxInfo=1/0/N:16,11,17,8,9,6,7,15,13,12,10,14,5,3,2,1,4/E:(4,5)(9,10)(14,15)/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s10;s11;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000091728.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 15 16 16 17 10 12 13 14 15 7 8 9 10 11 13 18 12 19 15 16 20 14 14 17 17 21 22 1.7391 1.7306 1.7306 1.7384 1.7298 1.4513 1.3928 1.3928 1.3949 1.395 1.3951 1.0885 1.3951 1.0885 1.3949 1.3949 1.0878 1.3948 1.3949 1.395 1.395 1.086 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 6 6 13 6 6 12 1 1 7 7 7 16 2 2 9 3 3 8 4 4 12 5 5 10 11 11 17 15 15 16 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 8 9 9 10 11 11 13 18 18 12 19 19 7 15 15 16 20 20 9 14 14 8 14 14 12 13 13 10 17 17 17 21 21 16 22 22 119.8459 119.853 120.301 122.1964 117.8066 119.9969 119.8454 120.033 120.1216 119.8576 120.0294 120.113 119.7917 120.2013 120.0071 120.0082 121.1258 118.866 117.3978 122.6146 119.9876 117.3898 122.6128 119.9974 119.9942 119.995 120.0108 122.591 117.4183 119.9907 119.9865 120.0084 120.0051 120.0106 121.0213 118.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 1 1 7 7 7 7 20 20 2 2 9 9 3 3 8 8 5 5 10 10 11 11 21 21 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 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 10 11 10 11 13 18 13 18 12 19 12 19 1 15 1 15 16 20 16 20 3 14 3 14 2 14 2 14 5 17 5 17 17 21 17 21 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 22 -90.0356 89.9987 89.9838 -89.9818 -179.9712 0.0443 0.0093 -179.9752 179.9665 -0.0394 -0.014 179.9801 0.0102 -179.9886 179.9751 -0.0237 179.9806 -0.0224 0.0142 -179.9888 179.9904 0.0037 -0.0252 179.9882 -179.9701 0.0057 0.0358 -179.9884 -0.0106 -179.9941 179.9882 0.0048 0.0142 179.998 -179.9828 0.001 -0.0073 179.9817 -179.9818 0.0072 -0.0088 -179.9979 179.9771 -0.012 -179.9606 0.01 0.0237 179.9943 -0.0332 179.9956 179.983 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41983 LenC2= 7204 LenP2D= 22267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01410 0.01920 0.01943 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02161 0.02166 0.02171 0.02182 0.15605 0.16000 0.16000 0.16001 0.16026 0.19278 0.22134 0.23485 0.23544 0.24124 0.24930 0.24993 0.25000 0.25000 0.25000 0.25000 0.25016 0.25315 0.26718 0.31686 0.32146 0.32448 0.32513 0.34991 0.35036 0.35088 0.35200 0.35303 0.38720 0.42436 0.42475 0.42571 0.42884 0.46360 0.46455 0.46468 0.46476 0.46531 0.46692 0.46780 0.52627 RFO step: Lambda=-5.18144435D-05 EMin= 1.41002408D-02 1 2 3 0.00166294 0.00000343 0.00000000 0.00000267 0.00000177 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41580 3.40673 3.40674 3.40151 3.41111 2.83864 2.67424 2.67423 2.68397 2.67991 2.66277 2.06733 2.66278 2.06734 2.67526 2.66916 2.06897 2.67626 2.67627 2.66565 2.66639 2.06825 2.06822 2.09966 2.09965 2.08363 2.12506 2.08864 2.06948 2.09630 2.10263 2.08425 2.09630 2.10264 2.08424 2.08346 2.09786 2.10186 2.11027 2.07185 2.10106 2.06667 2.10516 2.11135 2.06667 2.10517 2.11135 2.10787 2.10788 2.06744 2.11236 2.06925 2.10158 2.09654 2.09891 2.08773 2.08663 2.08449 2.11207 -1.58278 1.55874 1.58250 -1.55917 -3.11882 0.02693 -0.00070 -3.13813 3.11882 -0.02695 0.00069 3.13811 0.00003 -3.14159 -3.14149 0.00008 -3.14154 0.00002 -0.00002 3.14154 3.14107 -0.00022 -0.00464 3.13726 -3.14108 0.00023 0.00464 -3.13723 0.00000 3.14154 -3.14157 -0.00003 -0.00008 3.14159 3.14154 0.00003 -0.00092 3.14018 3.14096 -0.00113 0.00094 -3.14016 -3.14096 0.00113 3.14146 0.00001 -0.00008 -3.14153 0.00013 3.14159 -3.14154 -0.00009 0.00121 0.00202 0.00202 -0.00039 0.00183 -0.00104 -0.00051 -0.00050 -0.00070 -0.00016 -0.00080 -0.00039 -0.00080 -0.00039 -0.00157 -0.00100 -0.00017 -0.00105 -0.00106 -0.00067 -0.00021 -0.00018 -0.00036 -0.00011 -0.00011 0.00022 0.00017 0.00010 -0.00027 -0.00055 0.00021 0.00035 -0.00055 0.00021 0.00035 -0.00033 0.00029 0.00005 0.00009 -0.00010 0.00001 -0.00063 -0.00021 0.00085 -0.00063 -0.00022 0.00085 0.00041 0.00040 -0.00081 0.00005 -0.00063 0.00058 0.00007 -0.00008 0.00001 -0.00052 0.00019 0.00033 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00733 0.00789 0.00789 0.00526 0.00798 0.00135 0.00051 0.00052 -0.00028 0.00021 -0.00158 0.00038 -0.00158 0.00038 -0.00129 -0.00034 0.00050 -0.00056 -0.00056 -0.00086 0.00032 0.00024 0.00033 -0.00043 -0.00044 0.00083 -0.00111 0.00229 -0.00118 -0.00151 0.00188 -0.00038 -0.00151 0.00189 -0.00037 -0.00062 0.00029 0.00033 0.00050 -0.00300 0.00250 0.00022 -0.00237 0.00215 0.00022 -0.00236 0.00214 0.00104 0.00106 -0.00210 -0.00209 0.00063 0.00146 0.00052 -0.00004 -0.00048 -0.00162 -0.00187 0.00349 -0.00155 -0.00164 0.00163 0.00154 0.00303 0.00376 -0.00012 0.00060 -0.00302 -0.00377 0.00014 -0.00061 -0.00002 -0.00002 0.00007 0.00007 0.00005 0.00006 -0.00004 -0.00003 -0.00004 0.00001 -0.00075 -0.00070 -0.00001 -0.00004 0.00073 0.00070 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00005 0.00000 -0.00013 -0.00010 -0.00011 -0.00007 0.00017 0.00014 0.00012 0.00008 -0.00010 -0.00002 -0.00007 0.00002 0.00009 0.00001 0.00005 -0.00004 -0.00004 0.00245 0.00244 -0.00456 0.00170 -0.00323 -0.00114 -0.00114 -0.00103 -0.00003 -0.00036 -0.00153 -0.00037 -0.00153 -0.00252 -0.00182 -0.00084 -0.00183 -0.00184 -0.00062 -0.00040 -0.00062 -0.00136 -0.00027 -0.00025 0.00057 0.00172 -0.00103 -0.00069 -0.00134 -0.00068 0.00202 -0.00134 -0.00069 0.00202 -0.00106 0.00123 -0.00018 0.00051 0.00115 -0.00166 -0.00297 0.00057 0.00240 -0.00296 0.00055 0.00241 0.00136 0.00133 -0.00269 0.00173 -0.00326 0.00153 0.00027 -0.00058 0.00031 -0.00144 0.00202 -0.00058 0.00089 0.00102 -0.00113 -0.00100 -0.00291 -0.00087 -0.00092 0.00112 0.00291 0.00091 0.00092 -0.00108 -0.00001 0.00001 -0.00014 -0.00012 -0.00009 -0.00004 0.00003 0.00008 0.00042 0.00105 -0.00160 -0.00097 -0.00037 -0.00105 0.00161 0.00093 -0.00004 0.00005 -0.00006 0.00003 0.00015 0.00001 0.00009 -0.00004 0.00031 0.00046 0.00100 0.00115 -0.00036 -0.00050 -0.00101 -0.00115 0.00024 0.00000 0.00015 -0.00009 -0.00023 0.00000 -0.00010 0.00014 0.00729 0.01034 0.01033 0.00071 0.00968 -0.00188 -0.00063 -0.00062 -0.00131 0.00018 -0.00194 -0.00115 -0.00194 -0.00115 -0.00381 -0.00217 -0.00034 -0.00239 -0.00240 -0.00148 -0.00008 -0.00038 -0.00103 -0.00071 -0.00070 0.00139 0.00061 0.00126 -0.00187 -0.00285 0.00120 0.00164 -0.00285 0.00120 0.00164 -0.00168 0.00152 0.00015 0.00100 -0.00184 0.00084 -0.00275 -0.00180 0.00455 -0.00274 -0.00181 0.00455 0.00241 0.00238 -0.00479 -0.00035 -0.00263 0.00299 0.00079 -0.00062 -0.00017 -0.00306 0.00014 0.00291 -0.00065 -0.00061 0.00050 0.00054 0.00012 0.00289 -0.00105 0.00172 -0.00011 -0.00286 0.00106 -0.00169 -0.00003 -0.00002 -0.00007 -0.00005 -0.00005 0.00002 -0.00001 0.00005 0.00038 0.00107 -0.00235 -0.00167 -0.00039 -0.00109 0.00233 0.00163 -0.00002 0.00003 -0.00004 0.00002 0.00011 0.00002 0.00004 -0.00004 0.00018 0.00036 0.00090 0.00107 -0.00019 -0.00036 -0.00088 -0.00106 0.00013 -0.00002 0.00008 -0.00007 -0.00014 0.00001 -0.00005 0.00010 3.42309 3.41707 3.41707 3.40221 3.42080 2.83677 2.67361 2.67361 2.68266 2.68009 2.66083 2.06619 2.66083 2.06619 2.67146 2.66699 2.06862 2.67388 2.67387 2.66417 2.66631 2.06786 2.06719 2.09895 2.09895 2.08502 2.12568 2.08990 2.06761 2.09345 2.10383 2.08589 2.09345 2.10383 2.08589 2.08178 2.09938 2.10202 2.11127 2.07001 2.10190 2.06392 2.10336 2.11590 2.06393 2.10335 2.11590 2.11027 2.11026 2.06265 2.11201 2.06661 2.10456 2.09734 2.09829 2.08756 2.08357 2.08463 2.11498 -1.58343 1.55812 1.58300 -1.55863 -3.11869 0.02982 -0.00174 -3.13642 3.11870 -0.02981 0.00175 3.13642 0.00000 3.14158 -3.14156 0.00002 -3.14159 0.00004 -0.00003 -3.14159 3.14145 0.00084 -0.00699 3.13559 -3.14147 -0.00086 0.00697 -3.13560 -0.00002 3.14157 3.14158 -0.00001 0.00003 -3.14158 3.14158 -0.00002 -0.00074 3.14053 -3.14133 -0.00006 0.00076 -3.14052 3.14134 0.00006 -3.14159 -0.00001 0.00000 3.14158 -0.00001 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002022 0.000511 0.005343 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.942257e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 15 16 16 17 10 12 13 14 15 7 8 9 10 11 13 18 12 19 15 16 20 14 14 17 17 21 22 1.8076 1.8028 1.8028 1.8 1.8051 1.5021 1.4151 1.4151 1.4203 1.4181 1.4091 1.094 1.4091 1.094 1.4157 1.4125 1.0948 1.4162 1.4162 1.4106 1.411 1.0945 1.0945 -DE/DX = 0.0012|-DE/DX = 0.002|-DE/DX = 0.002|-DE/DX = -0.0004|-DE/DX = 0.0018|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0016|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004 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 7 7 8 6 6 10 6 6 13 6 6 12 1 1 7 7 7 16 2 2 9 3 3 8 4 4 12 5 5 10 11 11 17 15 15 16 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 8 9 9 10 11 11 13 18 18 12 19 19 7 15 15 16 20 20 9 14 14 8 14 14 12 13 13 10 17 17 17 21 21 16 22 22 120.3018 120.3012 119.3833 121.7572 119.6701 118.5727 120.1092 120.4717 119.4187 120.1091 120.4722 119.4183 119.3734 120.1986 120.428 120.9098 118.7082 120.382 118.4116 120.6168 120.9716 118.4114 120.6171 120.9714 120.772 120.7726 118.4554 121.0295 118.5591 120.4114 120.1231 120.2587 119.6182 119.5551 119.4322 121.0127 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003 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 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 1 1 7 7 7 7 20 20 2 2 9 9 3 3 8 8 5 5 10 10 11 11 21 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 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 10 11 10 11 13 18 13 18 12 19 12 19 1 15 1 15 16 20 16 20 3 14 3 14 2 14 2 14 5 17 5 17 17 21 17 21 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 -90.6865 89.3091 90.6706 -89.3337 -178.6951 1.5429 -0.0398 -179.8018 178.695 -1.5442 0.0397 179.8005 0.0017 180.0001 -179.994 0.0044 -179.9971 0.0012 -0.0013 -180.003 179.9699 -0.0129 -0.2656 179.7516 -179.9708 0.0132 0.2658 -179.7502 -0.0002 179.9969 180.0014 -0.0015 -0.0047 -180.0002 179.997 0.0015 -0.0528 179.9189 -180.0364 -0.0647 0.0539 -179.9178 180.0363 0.0646 -180.0074 0.0005 -0.0045 180.0033 0.0076 -180.0004 180.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.3933999999999 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9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22402 0.97478 1.00926 1.09259 0.92161 1.80116 1.80209 1.78508 0.22690 0.22732 0.22823 0.90966 0.91541 0.70448 0.87042 0.94467 0.57267 0.74383 1.22402 0.97466 1.00950 1.09330 0.91895 1.80008 1.78610 1.80227 0.22694 0.22818 0.22744 0.89621 0.71739 0.91654 0.85526 0.58995 0.95146 0.74383 1.22402 0.97466 1.00950 1.09330 0.91896 1.80007 1.78610 1.80227 0.22694 0.22818 0.22744 0.89618 0.71747 0.91650 0.85521 0.59007 0.95141 0.74383 1.22402 0.97474 1.00949 1.09394 0.91514 1.78194 1.80429 1.80200 0.22861 0.22661 0.22748 0.66334 0.95019 0.91288 0.50984 0.92254 0.94560 0.74382 1.22403 0.97460 1.00960 1.09158 0.91999 1.79383 1.80226 1.79248 0.22759 0.22750 0.22755 0.81549 0.91574 0.79943 0.74010 0.95509 0.70898 1.17427 0.81382 0.75495 0.39601 0.92061 0.93102 0.79199 -0.14938 -0.22263 0.22676 1.17426 0.81376 0.75497 0.36258 0.92273 0.80138 0.92325 -0.16857 0.22523 -0.24978 1.17432 0.81392 0.75083 0.52548 0.90366 0.95081 0.78674 0.04831 0.21114 0.21475 1.17432 0.81392 0.75083 0.52546 0.90368 0.95080 0.78676 0.04826 0.21109 0.21478 1.17432 0.81376 0.73582 0.71765 0.92568 0.86085 0.82143 0.01733 0.25459 0.02765 1.17435 0.81398 0.75425 0.52784 0.93649 0.76806 0.92900 0.11379 0.23552 0.13418 1.17433 0.81389 0.74392 0.63037 0.92870 0.82872 0.85036 0.00583 -0.13062 0.24056 1.17433 0.81389 0.74392 0.63042 0.92865 0.82875 0.85034 0.00587 -0.13062 0.24057 1.17430 0.81387 0.73528 0.67807 0.80187 0.93918 0.87279 -0.04606 -0.09480 0.23446 1.17433 0.81386 0.74438 0.62881 0.88269 0.84969 0.87517 -0.07362 0.24484 -0.00833 1.17437 0.81412 0.75674 0.50660 0.92479 0.75663 0.94520 -0.03081 0.23559 0.12895 1.17435 0.81404 0.75363 0.52257 0.95762 0.77334 0.90127 0.15869 0.22127 -0.04479 0.51232 0.20740 0.51232 0.20743 0.51659 0.21897 0.51839 0.23559 0.51418 0.22155 -2.3919 0.0018 -2.7416 3.6383 -135.1778 -131.8073 -128.5131 -0.0050 7.3645 -0.0021 -3.3451 0.0254 3.3197 -0.0050 7.3645 -0.0021 -150.6243 0.0817 -98.5221 -33.0769 0.0390 -56.0084 -42.4827 0.0383 -25.6316 0.0050 -7229.2509 -1444.8785 -1017.2274 -0.2321 294.0829 -0.1372 -0.0006 214.3627 -0.1269 -1507.6558 -1370.4261 -441.9085 -0.0601 51.1799 -0.0725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:16,11,17,8,9,6,7,15,13,12,10,14,5,3,2,1,4/E:(4,5)(9,10)(14,15)/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s10;s11;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.915920 0.000000 5.916264 5.598925 0.000000 6.677253 3.255279 3.255311 0.000000 3.255412 8.571553 8.571796 9.688361 0.000000 3.111809 4.093423 4.093430 4.647803 5.360493 0.000000 2.793388 5.289893 5.289904 6.149734 4.132573 1.502145 0.000000 3.705933 4.618812 2.766364 4.119004 6.117994 1.415147 2.530651 0.000000 3.705700 2.766364 4.618820 4.119000 6.117847 1.415142 2.530641 2.443450 0.000000 1.807563 6.070855 6.071026 7.017649 2.810170 2.553326 1.420295 3.430757 3.430626 0.000000 4.106960 6.012286 6.012046 6.945607 4.620528 2.525188 1.418149 3.389763 3.389943 2.440297 0.000000 4.663977 1.802764 4.108020 2.802520 7.390016 2.447193 3.823965 2.816381 1.409080 4.707539 4.649724 0.000000 4.664158 4.108013 1.802770 2.802531 7.390134 2.447195 3.823971 1.409077 2.816383 4.707631 4.649592 2.433651 0.000000 5.093665 2.802890 2.802903 1.799999 7.969791 2.847803 4.349760 2.458669 2.458671 5.251176 5.186592 1.416217 1.416220 0.000000 2.801028 7.320929 7.321073 8.407614 1.805083 3.848675 2.461314 4.699263 4.699165 1.415689 2.815649 6.038197 6.038270 6.627481 0.000000 4.630787 7.271350 7.271104 8.345986 4.090263 3.830401 2.462540 4.669199 4.669361 2.823224 1.412460 5.992350 5.992223 6.575266 2.438077 0.000000 4.117860 7.852478 7.852466 8.997611 2.771763 4.351011 2.849069 5.210088 5.210092 2.452698 2.446698 6.586827 6.586821 7.197883 1.410601 1.410994 0.000000 3.866882 5.712786 2.874687 4.969646 5.930998 2.183945 2.750874 1.093986 3.439934 3.478701 3.455180 3.910285 2.167175 3.442919 4.572101 4.554357 5.026760 0.000000 3.866478 2.874683 5.712795 4.969634 5.930729 2.183947 2.750867 3.439939 1.093987 3.478475 3.455513 2.167174 3.910289 3.442918 4.571928 4.554670 5.026780 4.353007 0.000000 4.961555 5.794266 5.793838 6.610911 5.715376 2.709674 2.168290 3.407211 3.407521 3.428614 1.094849 4.479995 4.479760 4.949115 3.910482 2.181281 3.440770 3.563100 3.563651 0.000000 5.725255 7.961367 7.960994 9.048329 4.943179 4.703925 3.453111 5.475977 5.476207 3.917693 2.179650 6.748117 6.747930 7.321597 3.428736 1.094470 2.171451 5.327922 5.328362 2.517702 0.000000 4.970077 8.883587 8.883545 10.092020 2.881573 5.445442 3.943443 6.279262 6.279284 3.439358 3.444827 7.665112 7.665091 8.292322 2.169076 2.186329 1.094454 6.031912 6.031966 4.354702 2.515830 0.000000 0.5006511 0.1380119 0.1292390 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= 204 204 205 207 207 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 8778 NPrTT= 41983 LenC2= 7123 LenP2D= 21977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 204 204 204 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.19487658078 -2759.17279191792 0.022084662865 -2759.39699684308 -0.224204925163 -2759.39899177720 -0.001994934119 -2759.49589405237 -0.096902275171 -2759.49760567043 -0.001711618065 -2759.49837884709 -0.000773176654 -2759.49843037307 -0.000051525980 -2759.49843344179 -0.000003068727 -2759.49863412922 -0.000200687430 -2759.49863453514 -0.000000405911 -2759.49863425088 0.000000284252 -2759.49863484302 -0.000000592136 -2759.49863485437 -0.000000011355 -2759.49863485615 -0.000000001774 -2759.49863485626 -0.000000000111 -2759.49863485632 -0.000000000056 -2759.49863486 17 2.752033247967e+03 -9.953728944801e+03 2.731867894202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.41044526e-01 7.19681861e-04 -1.07861728e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.012560770 -0.000023468 0.031316093 0.019672687 -0.030512796 0.002210715 0.019700515 0.030517403 0.002248648 0.032265689 0.000000222 0.003748411 -0.023018381 -0.000022658 0.030695251 0.009043558 0.000018669 0.005516494 -0.003759654 -0.000040092 -0.008138522 -0.001862636 0.008844692 -0.000755419 -0.001903710 -0.008890325 -0.000777093 -0.008227288 0.000021419 -0.009453832 -0.004184032 0.000015131 -0.012804746 -0.019121691 0.012253149 -0.002477101 -0.019095759 -0.012258277 -0.002483757 -0.000313163 0.000052791 0.000109157 0.004197070 0.000019762 -0.018855895 -0.003588478 0.000045066 -0.008196818 -0.008226347 -0.000033034 -0.009392084 -0.000909290 0.003354041 0.000256366 -0.000922114 -0.003361214 0.000252658 0.005883491 -0.000004141 -0.000836609 -0.002876040 0.000001813 -0.005031741 -0.005315197 0.000001846 0.002849824 0.032265689 0.011541469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2759.51657968119 -2759.51695794209 -0.000378260896 -2759.51682133088 0.000136611215 -2759.51704639079 -0.000225059915 -2759.51705151412 -0.000005123328 -2759.51731553515 -0.000264021034 -2759.51731554708 -0.000000011928 -2759.51731526545 0.000000281630 -2759.51731616186 -0.000000896405 -2759.51731619470 -0.000000032844 -2759.51731619664 -0.000000001941 -2759.51731619673 -0.000000000088 -2759.51731619675 -0.000000000023 -2759.51731620 13 2.750741761659e+03 -9.872069916872e+03 2.691812394731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V -100.727507 -100.726228 -100.726228 -100.724956 -100.723833 -10.002483 -9.999746 -9.999715 -9.997610 -9.995772 -9.961225 -9.959987 -9.946883 -9.946866 -9.945964 -9.941885 -9.941575 -9.206313 -9.205242 -9.205226 -9.203881 -9.202845 -7.032764 -7.031449 -7.031449 -7.029999 -7.028979 -7.018251 -7.017317 -7.017164 -7.017163 -7.016458 -7.016458 -7.015989 -7.015055 -7.014818 -7.014121 -0.863394 -0.851469 -0.816171 -0.804210 -0.792685 -0.786042 -0.773794 -0.722629 -0.692791 -0.686810 -0.680564 -0.602233 -0.578223 -0.568998 -0.553294 -0.496419 -0.476322 -0.474900 -0.460624 -0.441878 -0.427372 -0.415112 -0.414483 -0.410845 -0.397385 -0.386547 -0.380508 -0.362424 -0.355920 -0.348425 -0.335074 -0.314661 -0.314330 -0.311616 -0.301953 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74385 1.22400 0.97502 1.00950 1.09454 0.92340 1.80091 1.80222 1.78408 0.22712 0.22752 0.22866 0.90386 0.91456 0.68698 0.88385 0.95673 0.59746 0.74384 1.22400 0.97490 1.00979 1.09442 0.92316 1.79911 1.78574 1.80243 0.22728 0.22856 0.22764 0.88056 0.70825 0.91596 0.86259 0.62371 0.96434 0.74384 1.22400 0.97490 1.00979 1.09442 0.92316 1.79911 1.78575 1.80243 0.22728 0.22856 0.22764 0.88054 0.70829 0.91593 0.86257 0.62377 0.96429 0.74385 1.22399 0.97503 1.00958 1.09727 0.91456 1.78067 1.80427 1.80213 0.22902 0.22675 0.22761 0.64293 0.94821 0.91286 0.53062 0.93210 0.95345 0.74384 1.22400 0.97485 1.00988 1.09320 0.92297 1.79395 1.80243 1.79094 0.22788 0.22770 0.22801 0.81320 0.91544 0.77554 0.77187 0.96777 0.71895 1.17435 0.81391 0.75210 0.44083 0.89623 0.91573 0.78701 -0.14466 -0.19972 0.23334 1.17435 0.81385 0.75156 0.42641 0.89838 0.79466 0.90770 -0.15255 0.23370 -0.24201 1.17437 0.81397 0.75189 0.54213 0.89411 0.94629 0.77964 0.04363 0.19921 0.21907 1.17437 0.81397 0.75189 0.54213 0.89411 0.94628 0.77965 0.04363 0.19917 0.21910 1.17445 0.81380 0.73544 0.74861 0.90844 0.84493 0.79130 -0.01007 0.25549 0.03084 1.17440 0.81402 0.75431 0.54945 0.92871 0.76091 0.91920 0.10316 0.23935 0.13156 1.17445 0.81393 0.74276 0.65842 0.90948 0.79944 0.83982 -0.02240 -0.11339 0.24247 1.17445 0.81393 0.74276 0.65842 0.90947 0.79946 0.83980 -0.02239 -0.11340 0.24249 1.17441 0.81392 0.73333 0.71283 0.77888 0.92245 0.85638 -0.03124 -0.09810 0.23677 1.17445 0.81391 0.74268 0.65890 0.85932 0.83848 0.84893 -0.07980 0.24673 -0.01725 1.17441 0.81416 0.75671 0.51758 0.91331 0.75510 0.93876 -0.02173 0.23833 0.12509 1.17439 0.81408 0.75459 0.53890 0.95453 0.76720 0.89021 0.15318 0.22477 -0.04343 0.50865 0.21304 0.50865 0.21304 0.51276 0.22838 0.51346 0.24319 0.50988 0.22664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.015755 0.003713 0.003709 0.045111 -0.002421 0.330883 0.393953 -0.364296 -0.364287 -0.293226 -0.375072 -0.044992 -0.044992 -0.099633 -0.086359 -0.211717 -0.228420 0.278306 0.278306 0.258856 0.243344 0.263480 0.00000 -1.06196920e+00 9.27667210e-04 -1.22344616e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6993 0.0024 -3.1097 4.1178 -136.2526 -132.9394 -129.1267 -0.0066 8.5643 -0.0035 -3.4797 -0.1665 3.6462 -0.0066 8.5643 -0.0035 -163.7580 0.0649 -104.0869 -36.4328 0.0491 -62.0497 -46.4970 0.0401 -27.1791 0.0094 -7628.4240 -1500.7076 -1061.6758 -0.2127 320.8865 -0.0782 0.0135 221.6678 -0.1274 -1595.7100 -1448.0340 -461.3206 -0.0746 52.4334 -0.0792 0 -2759.5173162 9.121E-9 0.00113 -2.5871015,-0.1237605,2.710862,-0.0049329,6.3673711,-0.0026229 C01 [X(C12H5Cl5)] -1.0619692 0.0009277 -1.2234462 @ 0.000609480 -0.000001510 0.001065266 0.000856591 -0.001833649 0.000086749 0.000856484 0.001830673 0.000089142 -0.000389601 0.000001458 -0.000063781 -0.001324696 -0.000002454 0.001275218 0.000182838 0.000000097 -0.000011729 0.000949906 0.000004494 0.000690366 0.000078247 0.001025685 -0.000122821 0.000082923 -0.001028600 -0.000120452 -0.001991073 -0.000000831 -0.001755326 -0.001061116 0.000003089 -0.000119989 -0.001854213 0.004064008 -0.000125681 -0.001850168 -0.004063935 -0.000131416 0.000773062 0.000001425 0.000065520 0.003348897 0.000001608 -0.002195376 0.001008950 -0.000010839 0.000411924 -0.000911147 0.000011006 0.000386162 0.000122355 -0.000369210 0.000066969 0.000122512 0.000369773 0.000066336 -0.000065162 -0.000000438 0.000166062 0.000105033 0.000000468 0.000155782 0.000349895 -0.000002315 0.000121075 321.3933999999999 AuxInfo=1/0/N:16,11,17,8,9,6,7,15,13,12,10,14,5,3,2,1,4/E:(4,5)(9,10)(14,15)/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s10;s11;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000091728 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:16,11,17,8,9,6,7,15,13,12,10,14,5,3,2,1,4/E:(4,5)(9,10)(14,15)/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s10;s11;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28392.inp" -scrdir="/scratch/" chk=000091728-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004049 0.001125 0.022759 0.006088 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.559842e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.9985487228 220 488 220 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:16,11,17,8,9,6,7,15,13,12,10,14,5,3,2,1,4/E:(4,5)(9,10)(14,15)/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s10;s11;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.915919 0.000000 5.916264 5.598924 0.000000 6.677253 3.255279 3.255310 0.000000 3.255411 8.571552 8.571795 9.688361 0.000000 3.111809 4.093423 4.093429 4.647803 5.360492 0.000000 2.793389 5.289892 5.289904 6.149734 4.132574 1.502144 0.000000 3.705933 4.618811 2.766364 4.119004 6.117994 1.415146 2.530651 0.000000 3.705700 2.766364 4.618819 4.119000 6.117847 1.415142 2.530640 2.443449 0.000000 1.807563 6.070854 6.071026 7.017649 2.810169 2.553326 1.420295 3.430756 3.430626 0.000000 4.106960 6.012285 6.012046 6.945607 4.620527 2.525188 1.418149 3.389763 3.389943 2.440297 0.000000 4.663977 1.802764 4.108020 2.802519 7.390016 2.447193 3.823964 2.816380 1.409080 4.707539 4.649724 0.000000 4.664159 4.108013 1.802769 2.802530 7.390134 2.447196 3.823971 1.409077 2.816383 4.707631 4.649593 2.433651 0.000000 5.093665 2.802890 2.802902 1.800000 7.969790 2.847803 4.349759 2.458668 2.458670 5.251175 5.186592 1.416217 1.416220 0.000000 2.801028 7.320928 7.321072 8.407614 1.805084 3.848674 2.461314 4.699262 4.699164 1.415689 2.815648 6.038197 6.038270 6.627481 0.000000 4.630787 7.271350 7.271104 8.345986 4.090262 3.830401 2.462540 4.669199 4.669361 2.823224 1.412460 5.992350 5.992224 6.575266 2.438076 0.000000 4.117860 7.852478 7.852466 8.997611 2.771762 4.351011 2.849070 5.210088 5.210093 2.452698 2.446698 6.586827 6.586822 7.197883 1.410601 1.410994 0.000000 3.866883 5.712785 2.874687 4.969646 5.930998 2.183945 2.750873 1.093986 3.439933 3.478700 3.455180 3.910285 2.167175 3.442919 4.572100 4.554357 5.026760 0.000000 3.866477 2.874683 5.712794 4.969634 5.930729 2.183947 2.750866 3.439938 1.093987 3.478475 3.455513 2.167174 3.910290 3.442918 4.571927 4.554670 5.026780 4.353007 0.000000 4.961555 5.794266 5.793838 6.610911 5.715376 2.709674 2.168289 3.407211 3.407521 3.428614 1.094849 4.479995 4.479761 4.949115 3.910481 2.181281 3.440770 3.563100 3.563651 0.000000 5.725255 7.961367 7.960994 9.048329 4.943179 4.703925 3.453111 5.475977 5.476207 3.917694 2.179650 6.748117 6.747931 7.321597 3.428736 1.094470 2.171452 5.327922 5.328362 2.517702 0.000000 4.970077 8.883587 8.883545 10.092020 2.881572 5.445442 3.943444 6.279262 6.279284 3.439358 3.444827 7.665112 7.665092 8.292321 2.169076 2.186329 1.094454 6.031912 6.031965 4.354701 2.515831 0.000000 C12H5Cl5 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 0 321.3933999999999 AuxInfo=1/0/N:16,11,17,8,9,6,7,15,13,12,10,14,5,3,2,1,4/E:(4,5)(9,10)(14,15)/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s10;s11;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5006512 0.1380119 0.1292390 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= 8778 NPrTT= 41983 LenC2= 7123 LenP2D= 21977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 204 204 204 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.25774930839 -2759.23042706778 0.027322240607 -2759.41381394289 -0.183386875109 -2759.42771292778 -0.013898984886 -2759.51421510957 -0.086502181794 -2759.51626119165 -0.002046082078 -2759.51714561307 -0.000884421419 -2759.51719895633 -0.000053343265 -2759.51720336245 -0.000004406113 -2759.51730422894 -0.000100866491 -2759.51730438768 -0.000000158746 -2759.51730420614 0.000000181542 -2759.51730476728 -0.000000561135 -2759.51730478283 -0.000000015557 -2759.51730478436 -0.000000001526 -2759.51730478455 -0.000000000185 -2759.51730478463 -0.000000000085 -2759.51730478 17 2.750741534892e+03 -9.872069545566e+03 2.691812157166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.45D+02 9.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 6.39D+01 1.27D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 5.55D-01 1.49D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.75D-03 5.08D-03. 65 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 1.09D-06 1.34D-04. 21 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 2.08D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 2.73D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 353 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.289 0.004 144.321 -12.730 -0.010 139.091 419.206 0.006 274.479 -24.567 -0.029 273.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.500S 2017-06-18T22:12:38.000+02:00 -100.72751 -100.72623 -100.72623 -100.72495 -100.72385 -10.00248 -9.99975 -9.99972 -9.99762 -9.99578 -9.96123 -9.95999 -9.94688 -9.94686 -9.94597 -9.94190 -9.94159 -9.20631 -9.20524 -9.20523 -9.20388 -9.20286 -7.03276 -7.03145 -7.03145 -7.03000 -7.02899 -7.01825 -7.01732 -7.01716 -7.01716 -7.01646 -7.01646 -7.01598 -7.01505 -7.01483 -7.01413 -0.86339 -0.85147 -0.81617 -0.80421 -0.79269 -0.78605 -0.77380 -0.72263 -0.69279 -0.68681 -0.68057 -0.60224 -0.57822 -0.56900 -0.55330 -0.49642 -0.47633 -0.47490 -0.46063 -0.44188 -0.42737 -0.41511 -0.41448 -0.41085 -0.39738 -0.38656 -0.38051 -0.36242 -0.35592 -0.34843 -0.33508 -0.31466 -0.31433 -0.31162 -0.30195 -0.29846 -0.29474 -0.29150 -0.27562 -0.27220 -0.25175 -0.24248 -0.24061 -0.23953 -0.08047 -0.07692 -0.07583 -0.07566 -0.06651 -0.05627 -0.00745 0.00292 0.00463 0.05737 0.06200 0.09257 0.09592 0.11393 0.12354 0.13576 0.14775 0.17157 0.17412 0.18125 0.18989 0.21354 0.22042 0.23221 0.24666 0.25741 0.25850 0.28834 0.29231 0.29390 0.29655 0.32198 0.32597 0.32645 0.33156 0.34252 0.34495 0.35871 0.36110 0.36525 0.36739 0.36918 0.37734 0.38388 0.39278 0.39613 0.40941 0.41944 0.42489 0.44929 0.46348 0.47458 0.48020 0.49731 0.50949 0.51367 0.52617 0.53076 0.53459 0.56532 0.58456 0.59341 0.60870 0.62566 0.62708 0.63810 0.64736 0.66900 0.67094 0.68461 0.69610 0.70102 0.71549 0.71791 0.72602 0.73141 0.73704 0.76153 0.81078 0.84092 0.85602 0.86939 0.88308 0.89821 0.92130 0.92134 0.92595 0.96144 0.99458 1.01213 1.02763 1.02991 1.11772 1.13248 1.13513 1.17434 1.19479 1.21155 1.23486 1.27372 1.39778 1.42794 5.82464 5.83105 5.84937 5.84958 5.85892 5.86240 5.87946 5.88082 5.88259 5.88719 5.89086 5.90439 5.90681 5.95634 5.96331 8.68151 8.74407 8.84145 8.90964 8.92533 22.19625 22.37200 22.50495 22.52262 22.52494 22.58420 22.61757 22.63134 22.64382 22.64791 22.74927 22.75608 217.57075 217.64364 217.75232 217.82517 217.84178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.015733 0.003730 0.003726 0.045098 -0.002431 0.330992 0.393795 -0.364293 -0.364283 -0.293037 -0.375065 -0.045015 -0.045016 -0.099666 -0.086484 -0.211724 -0.228362 0.278300 0.278301 0.258859 0.243357 0.263484 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 Cl C C C C C C C C C C C C 0.015733 0.003730 0.003726 0.045098 -0.002431 0.330992 0.393795 -0.085993 -0.085982 -0.293037 -0.116206 -0.045015 -0.045016 -0.099666 -0.086484 0.031633 0.035122 0.00000 -9.72053593e-01 -5.91557337e-04 1.29602120e+00 2.47288907e+02 3.85545433e-03 1.44320909e+02 -1.27304312e+01 -1.03385122e-02 1.39090917e+02 -21.4957 -5.1159 -1.2827 -0.0021 -0.0018 -0.0011 3.5631 40.9943 42.3621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4857 40.9839 42.3347 75.0196 102.9283 160.3514 184.0158 185.7987 193.1912 196.6599 205.6779 226.0891 268.7861 303.9718 334.0500 370.3502 410.5207 431.3368 462.5028 474.6828 506.3618 512.4573 520.6083 587.1933 623.3536 681.3337 701.0871 722.0127 723.2289 765.3236 796.8688 845.0354 884.6638 894.5223 907.8430 976.3399 1003.6870 1016.8124 1061.7967 1114.1176 1146.8950 1152.9725 1194.9284 1198.3652 1287.5161 1337.3190 1348.1219 1366.3734 1396.6124 1411.8550 1452.3291 1541.0340 1559.3406 1578.9493 1594.7353 3144.4923 3158.0837 3164.7061 3167.1041 3174.8026 11.3301 14.8935 17.0875 30.2471 9.9228 15.5890 15.7901 4.9024 29.4811 18.0440 5.4082 13.3701 7.5351 8.9620 29.6426 8.2476 6.8196 8.4004 9.2194 8.0354 3.9992 5.3467 9.9425 5.2880 6.8630 8.1748 3.8017 6.8420 3.4616 4.0847 1.8460 8.1769 1.5746 1.3506 1.3694 1.3383 8.0353 6.4511 3.4591 1.8567 2.1699 1.6949 1.6398 1.4072 2.4443 5.8882 10.7375 3.7224 2.8948 2.6128 3.7585 8.7858 6.4909 7.0374 7.2980 1.0872 1.0926 1.0927 1.0938 1.0999 0.0031 0.0147 0.0180 0.1003 0.0619 0.2362 0.3150 0.0997 0.6483 0.4112 0.1348 0.4027 0.3207 0.4879 1.9489 0.6665 0.6771 0.9208 1.1619 1.0668 0.6041 0.8273 1.5877 1.0743 1.5712 2.2359 1.1009 2.1015 1.0668 1.4096 0.6907 3.4402 0.7261 0.6368 0.6649 0.7516 4.7693 3.9297 2.2977 1.3579 1.6817 1.3275 1.3795 1.1906 2.3873 6.2045 11.4977 4.0946 3.3268 3.0686 4.6708 12.2930 9.2991 10.3371 10.9353 6.3338 6.4203 6.4477 6.4640 6.5318 0.5555 0.2248 0.0045 0.0400 0.1138 0.0120 0.2845 0.0078 0.0170 0.0175 0.3489 0.1672 2.3602 1.1477 0.1396 5.5872 6.5402 7.5920 3.0917 1.4728 0.0196 0.0132 24.3756 0.2308 4.0603 11.4232 11.9117 29.9052 1.5414 134.2007 9.5227 18.5941 18.3410 0.2587 0.2343 0.3141 4.2176 36.6680 16.8878 5.2481 41.7865 11.1523 14.1950 4.3981 6.6700 15.8546 2.4913 31.8215 60.3200 98.5699 0.6841 75.3749 15.2293 26.5250 1.1599 2.7818 3.8363 0.1216 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