Gaussian 09 GINC-KIMIK2077 CBGUSER 000155427 EM64L-G09RevD.01 31-Aug-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 273.35059999999993 0 1 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14604.inp" -scrdir="/scratch/" chk=000155427.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 8 8 9 10 10 11 12 7 9 12 13 13 7 8 12 9 10 14 11 11 15 16 13 1.7385 1.7299 1.742 1.736 1.738 1.395 1.3948 1.4592 1.395 1.3948 1.0877 1.3949 1.3949 1.0862 1.0871 1.3515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 6 6 6 10 2 2 7 8 8 11 9 9 10 3 3 6 4 4 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 8 12 12 6 9 9 10 14 14 7 11 11 11 15 15 10 16 16 6 13 13 5 12 12 120.0125 122.6445 117.343 119.6951 120.3117 119.9932 119.9913 121.1488 118.8599 122.5658 117.4429 119.9913 120.0075 119.9929 119.9995 120.0042 121.0206 118.9752 114.0369 122.0292 123.9339 115.1429 122.959 121.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 2 2 7 7 8 8 15 15 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 1 9 1 9 10 14 10 14 3 13 3 13 2 11 2 11 11 15 11 15 10 16 10 16 9 16 9 16 4 5 4 5 -179.9829 0.0071 0.0147 -179.9953 -0.011 179.9979 179.9913 0.0002 90.0668 -89.9971 -89.9356 90.0006 -0.0195 179.9876 179.9906 -0.0023 0.01 179.9965 -179.9986 -0.0121 -179.9919 0.0104 0.0013 -179.9963 -0.0052 179.9925 -179.9917 0.006 -0.0358 179.985 -179.967 0.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 5460 NPrTT= 25477 LenC2= 4610 LenP2D= 14339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.93D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.01937 0.02091 0.02144 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02183 0.02698 0.03399 0.10769 0.15700 0.16004 0.16010 0.21253 0.22217 0.23858 0.24914 0.24957 0.25007 0.25032 0.25275 0.25686 0.26561 0.28272 0.31651 0.31743 0.32542 0.35095 0.35230 0.35289 0.38609 0.42517 0.42765 0.46461 0.46533 0.46970 0.52300 0.59916 RFO step: Lambda=-1.06636523D-07. 1 2 0.00115138 0.00000068 0.00000053 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.40958 3.41921 3.45247 3.38190 3.41128 2.68538 2.68050 2.80612 2.66806 2.66403 2.06758 2.66475 2.66711 2.06740 2.06696 2.56243 2.07691 2.12001 2.08590 2.08243 2.10584 2.09488 2.10536 2.07269 2.10513 2.11192 2.06590 2.10537 2.09715 2.09846 2.08757 2.08670 2.08404 2.11245 2.00333 2.08400 2.19523 1.99550 2.17745 2.11014 -3.13431 -0.00166 0.03654 -3.11399 0.00305 -3.13715 3.11597 -0.02424 1.42028 -1.75978 -1.69191 1.41122 -0.00667 3.13389 -3.13920 0.00136 -0.00414 3.14019 3.13604 -0.00282 3.13819 -0.00228 -0.00240 3.14032 0.00377 -3.13896 -3.14054 -0.00009 0.00054 -3.12503 -3.10096 0.05666 0.00004 0.00008 -0.00005 0.00011 -0.00007 -0.00002 0.00001 -0.00005 -0.00008 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00030 0.00018 -0.00042 0.00060 -0.00017 -0.00009 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00006 0.00002 -0.00008 0.00001 0.00006 0.00003 -0.00009 0.00006 0.00005 -0.00006 0.00001 0.00003 0.00002 -0.00004 -0.00006 -0.00001 0.00007 0.00022 0.00021 -0.00043 -0.00023 -0.00019 0.00042 0.00035 0.00006 0.00025 -0.00005 -0.00018 -0.00006 -0.00008 0.00004 -0.00113 -0.00124 -0.00123 -0.00134 -0.00029 -0.00016 0.00001 0.00013 0.00011 0.00005 -0.00001 -0.00007 -0.00009 0.00007 -0.00020 -0.00005 0.00008 -0.00007 0.00014 -0.00001 0.00002 0.00026 0.00013 0.00037 -0.00004 0.00012 -0.00007 0.00009 -0.00019 0.00003 0.00004 -0.00008 -0.00019 -0.00004 0.00000 0.00000 0.00005 0.00000 -0.00004 -0.00007 -0.00005 0.00006 -0.00001 0.00003 -0.00005 0.00003 0.00001 0.00005 -0.00006 -0.00005 -0.00001 0.00007 0.00000 -0.00004 0.00004 -0.00006 0.00009 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00014 0.00013 -0.00047 0.00006 -0.00034 0.00019 0.00029 0.00008 0.00016 -0.00005 -0.00071 -0.00053 -0.00058 -0.00040 0.00044 0.00013 -0.00010 -0.00041 -0.00029 -0.00011 -0.00008 0.00010 0.00010 -0.00018 0.00040 0.00013 -0.00005 0.00023 -0.00024 0.00005 0.00010 0.00006 -0.00009 -0.00012 0.00027 0.00030 -0.00049 0.00069 -0.00036 -0.00006 0.00007 -0.00004 -0.00019 -0.00007 0.00000 -0.00003 0.00005 0.00000 -0.00004 -0.00005 -0.00013 0.00012 0.00001 -0.00005 -0.00004 0.00009 0.00004 -0.00004 0.00000 0.00000 -0.00008 0.00008 0.00003 -0.00003 0.00000 -0.00012 0.00007 0.00004 0.00023 0.00017 -0.00041 -0.00022 -0.00033 0.00055 -0.00012 0.00012 -0.00009 0.00015 0.00011 0.00002 0.00009 -0.00001 -0.00183 -0.00177 -0.00181 -0.00174 0.00015 -0.00003 -0.00009 -0.00028 -0.00019 -0.00006 -0.00009 0.00003 0.00002 -0.00011 0.00020 0.00007 0.00003 0.00016 -0.00009 0.00003 0.00011 0.00032 0.00005 0.00025 3.40985 3.41950 3.45198 3.38260 3.41092 2.68531 2.68056 2.80608 2.66787 2.66396 2.06759 2.66472 2.66716 2.06740 2.06692 2.56237 2.07678 2.12013 2.08591 2.08238 2.10580 2.09497 2.10541 2.07265 2.10513 2.11192 2.06582 2.10545 2.09718 2.09843 2.08757 2.08658 2.08411 2.11249 2.00357 2.08417 2.19482 1.99528 2.17712 2.11069 -3.13443 -0.00154 0.03645 -3.11384 0.00316 -3.13714 3.11605 -0.02424 1.41844 -1.76155 -1.69371 1.40947 -0.00652 3.13386 -3.13929 0.00108 -0.00433 3.14013 3.13595 -0.00278 3.13820 -0.00239 -0.00220 3.14039 0.00381 -3.13881 -3.14063 -0.00006 0.00066 -3.12471 -3.10091 0.05691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000027 0.005314 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 8 8 9 10 10 11 12 7 9 12 13 13 7 8 12 9 10 14 11 11 15 16 13 1.8043 1.8094 1.827 1.7896 1.8052 1.421 1.4185 1.4849 1.4119 1.4097 1.0941 1.4101 1.4114 1.094 1.0938 1.356 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 1 1 6 6 6 10 2 2 7 8 8 11 9 9 10 3 3 6 4 4 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 8 12 12 6 9 9 10 14 14 7 11 11 11 15 15 10 16 16 6 13 13 5 12 12 118.998 121.4676 119.5133 119.3147 120.6557 120.0276 120.6283 118.7566 120.615 121.0041 118.3671 120.6288 120.158 120.2328 119.609 119.5589 119.4067 121.0344 114.7825 119.4044 125.7772 114.3339 124.7586 120.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 2 2 7 7 8 8 15 15 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 1 9 1 9 10 14 10 14 3 13 3 13 2 11 2 11 11 15 11 15 10 16 10 16 9 16 9 16 4 5 4 -179.5828 -0.095 2.0936 -178.4185 0.175 -179.7455 178.5319 -1.3886 81.3759 -100.8282 -96.9392 80.8567 -0.3822 179.5587 -179.863 0.0779 -0.2373 179.9196 179.6818 -0.1614 179.8049 -0.1305 -0.1375 179.9271 0.2162 -179.8494 -179.9397 -0.0053 0.031 -179.0509 -177.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.35059999999993 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.203828 0.000000 3.792184 6.093252 0.000000 4.871754 7.607561 3.219878 0.000000 4.096480 5.939003 4.349263 2.932259 0.000000 2.715033 4.031049 2.689734 4.097589 3.095814 0.000000 1.738526 2.745212 3.528332 4.968109 3.713123 1.395011 0.000000 4.014075 4.518798 3.457517 4.877899 3.668459 1.394762 2.416167 0.000000 2.723305 1.729875 4.731213 6.291314 4.676101 2.416105 1.394962 2.789993 0.000000 4.528272 3.984372 4.678443 6.220174 4.640610 2.415751 2.789763 1.394829 2.416093 0.000000 4.019687 2.676295 5.206046 6.825224 5.073369 2.789614 2.416027 2.416030 1.394947 1.394857 0.000000 3.056392 5.249112 1.741971 2.719038 2.707296 1.459245 2.504321 2.438125 3.772261 3.728457 4.247833 0.000000 3.645055 6.027057 2.712599 1.736014 1.737976 2.481495 3.381623 3.307501 4.636437 4.582504 5.126172 1.351500 0.000000 4.882399 5.605899 3.498276 4.696248 3.808541 2.167471 3.409480 1.087704 3.877541 2.143180 3.393914 2.652921 3.342960 0.000000 5.614493 4.830356 5.456509 6.953754 5.362962 3.400081 3.875986 2.154112 3.400432 1.086223 2.154208 4.591542 5.378938 2.462854 0.000000 4.888865 2.817817 6.249324 7.899275 6.020334 3.876571 3.407975 3.394136 2.165778 2.143942 1.087083 5.334421 6.190845 4.278499 2.464600 0.000000 0.7241645 0.2685207 0.2663663 -10.02360 -9.99090 -9.98984 -9.98650 -9.95593 -9.93814 -9.93440 -9.93243 -9.22110 -9.21769 -9.20991 -9.20695 -9.20596 -7.04723 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0.05369 0.00844 -0.02275 -0.04778 0.08246 -0.00473 -0.09545 -0.03630 -0.27088 -0.08347 0.10672 0.05221 -0.08627 0.07066 -0.01704 -0.17068 0.00998 0.05860 -0.07452 -0.05633 -0.00754 -0.05426 0.02551 0.02000 0.00806 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 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97480 1.00928 1.09398 0.91965 1.80204 1.78409 1.80213 0.22680 0.22831 0.22725 0.92108 0.69184 0.91658 0.88781 0.55244 0.93892 0.74382 1.22403 0.97460 1.00963 1.09201 0.91968 1.79254 1.79388 1.80210 0.22770 0.22742 0.22748 0.79915 0.81748 0.91406 0.71581 0.73505 0.94928 0.74384 1.22400 0.97486 1.00949 1.09492 0.92172 1.80282 1.80216 1.78302 0.22681 0.22744 0.22853 0.93014 0.91517 0.67672 0.90267 0.94580 0.53983 0.74385 1.22400 0.97478 1.00989 1.09813 0.90602 1.78275 1.80183 1.80324 0.22849 0.22743 0.22657 0.67410 0.91146 0.93763 0.51133 0.93441 0.90454 0.74385 1.22399 0.97490 1.00958 1.09866 0.91380 1.80232 1.80265 1.78278 0.22668 0.22718 0.22842 0.92509 0.92366 0.67507 0.89192 0.94098 0.52633 1.17426 0.81387 0.75468 0.31229 0.89136 0.92798 0.82283 -0.23993 -0.21207 0.18849 1.17433 0.81378 0.73828 0.71462 0.93134 0.81590 0.85748 0.00809 0.01437 0.23636 1.17436 0.81400 0.75639 0.52593 0.93647 0.92690 0.76598 0.11369 0.10343 0.21829 1.17433 0.81389 0.74650 0.61346 0.87161 0.88573 0.85177 -0.07743 -0.00267 0.23653 1.17437 0.81414 0.75795 0.49964 0.91744 0.94777 0.76273 -0.03509 0.13771 0.22749 1.17436 0.81404 0.75560 0.51515 0.95552 0.90192 0.77195 0.16485 -0.04714 0.21757 1.17430 0.81394 0.73509 0.57436 0.92161 0.87947 0.80144 0.00246 0.25754 -0.07957 1.17436 0.81401 0.74030 0.72003 0.82883 0.91534 0.83517 0.06693 0.26738 0.04180 0.51604 0.21808 0.51786 0.23497 0.51392 0.22015 -1.2149 2.6771 0.2674 2.9520 -106.9338 -103.5960 -110.3799 -4.4867 -0.7331 0.1881 0.0361 3.3739 -3.4100 -4.4867 -0.7331 0.1881 -94.0669 93.7433 -4.3062 -32.0368 39.0810 -0.9555 -24.4987 22.8352 -2.0056 -1.4642 -3523.5585 -959.9496 -814.0832 -145.3529 -22.9990 -116.9893 -2.7913 -4.6433 -1.1372 -751.1930 -758.6872 -323.7299 4.5072 -4.9807 -28.0633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.35059999999993 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.263859 0.000000 3.712659 6.123708 0.000000 5.066425 7.849567 3.275515 0.000000 4.415914 6.277120 4.469335 3.020553 0.000000 2.790234 4.131333 2.795931 4.204647 3.170889 0.000000 1.804274 2.810508 3.545827 5.134186 3.929666 1.421040 0.000000 4.107327 4.624325 3.670084 4.980823 3.658727 1.418457 2.446569 0.000000 2.801168 1.809366 4.778383 6.472073 4.900384 2.453722 1.411877 2.815265 0.000000 4.629953 4.092502 4.873023 6.351776 4.687491 2.457015 2.825725 1.409745 2.438041 0.000000 4.117285 2.772495 5.336234 6.997493 5.229658 2.841460 2.451631 2.445103 1.410125 1.411373 0.000000 3.095246 5.343187 1.826968 2.794360 2.758896 1.484936 2.535243 2.508448 3.823539 3.808169 4.325930 0.000000 3.818667 6.235340 2.758456 1.789627 1.805169 2.529443 3.506798 3.340911 4.773380 4.654414 5.247588 1.355977 0.000000 4.958694 5.718439 3.744356 4.727278 3.673581 2.168497 3.433013 1.094118 3.909334 2.180709 3.440192 2.697125 3.294865 0.000000 5.723970 4.943751 5.690745 7.077253 5.367739 3.448262 3.919742 2.176556 3.428138 1.094022 2.171324 4.683682 5.441043 2.517804 0.000000 4.968958 2.878717 6.381421 8.082231 6.190889 3.935153 3.436476 3.442412 2.167821 2.186344 1.093786 5.419649 6.323484 4.353946 2.515848 0.000000 0.6943520 0.2592767 0.2457758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 5460 NPrTT= 25477 LenC2= 4590 LenP2D= 14186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2605.84969016508 -2605.83775926236 0.011930902720 -2605.97012726352 -0.132368001166 -2605.99174112459 -0.021613861065 -2606.05216085329 -0.060419728698 -2606.05428552287 -0.002124669584 -2606.05491538989 -0.000629867024 -2606.05494652781 -0.000031137916 -2606.05494834793 -0.000001820120 -2606.05505616862 -0.000107820687 -2606.05505634097 -0.000000172356 -2606.05505608088 0.000000260095 -2606.05505660932 -0.000000528441 -2606.05505662038 -0.000000011064 -2606.05505662053 -0.000000000150 -2606.05505662063 -0.000000000094 -2606.05505662061 0.000000000015 -2606.05505662 17 2.599053848854e+03 -8.792647573698e+03 2.279699808657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199826. IVT= 113622 IEndB= 113622 NGot= 402653184 MDV= 281225887 LenX= 281225887 LenY= 281194470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77966819e-01 1.05323769e+00 1.05208262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 0.010106095 -0.030619674 -0.001944523 -0.024355242 -0.028766604 0.003456835 0.011950903 -0.002598235 -0.032857016 0.028546572 -0.004850194 -0.004763097 -0.008886226 0.001503729 0.027877920 0.006079046 0.007954514 0.003351988 -0.006570849 0.006750607 0.000353758 -0.002944636 0.014441966 0.000038554 0.005899749 0.017927715 -0.000747805 -0.002033275 0.008708698 0.000396872 -0.007103682 0.009582698 0.001130455 0.000504725 -0.005327383 0.021606458 -0.009179630 0.002344329 -0.018408155 0.005713527 0.000454963 -0.000791141 -0.002321969 0.004977668 0.000482391 -0.005405109 -0.002484797 0.000816507 0.032857016 0.012455660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2606.06895382738 -2606.06899660128 -0.000042773898 -2606.06899576935 0.000000831933 -2606.06910851855 -0.000112749197 -2606.06910837903 0.000000139516 -2606.06910797500 0.000000404033 -2606.06910892957 -0.000000954577 -2606.06910893772 -0.000000008145 -2606.06910893877 -0.000000001049 -2606.06910893885 -0.000000000083 -2606.06910893887 -0.000000000021 -2606.06910893883 0.000000000038 -2606.06910894 12 2.598105195794e+03 -8.726773156498e+03 2.247360252629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199826. IVT= 113622 IEndB= 113622 NGot= 402653184 MDV= 281225887 LenX= 281225887 LenY= 281194470 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= 15576 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 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 -100.741608 -100.741063 -100.727155 -100.726969 -100.724868 -10.035507 -10.004489 -10.001481 -9.997930 -9.970269 -9.949675 -9.946159 -9.943943 -9.220218 -9.219750 -9.205826 -9.205759 -9.203781 -7.046776 -7.046327 -7.032128 -7.032046 -7.031849 -7.031575 -7.031467 -7.030927 -7.029975 -7.017862 -7.017698 -7.017097 -7.016976 -7.015729 -7.015061 -0.868627 -0.851434 -0.810033 -0.794783 -0.788629 -0.780863 -0.723429 -0.690493 -0.676657 -0.598151 -0.572690 -0.520997 -0.486450 -0.466853 -0.458631 -0.455166 -0.425162 -0.413765 -0.397653 -0.386248 -0.380474 -0.360065 -0.356469 -0.319949 -0.318845 -0.314453 -0.310109 -0.302357 -0.300591 -0.296230 -0.281582 -0.276881 -0.252996 -0.241696 -0.236109 -0.099704 -0.074130 -0.072988 -0.068865 -0.059866 -0.044133 0.002258 0.036924 0.067710 0.101914 0.112981 0.121380 0.161271 0.186462 0.192530 0.199014 0.223460 0.240090 0.254126 0.271162 0.294420 0.310564 0.317215 0.322990 0.332067 0.343323 0.348523 0.352553 0.364263 0.374884 0.377891 0.390502 0.401417 0.409441 0.420827 0.439262 0.462192 0.471841 0.495185 0.503833 0.518179 0.569100 0.573011 0.581560 0.601049 0.624059 0.628293 0.643098 0.657176 0.664374 0.675504 0.678316 0.702614 0.713696 0.719361 0.729014 0.733799 0.770114 0.782994 0.799819 0.831609 0.880736 0.888141 0.895458 0.941698 0.995101 1.000248 1.048898 1.078408 1.118114 1.126417 1.187971 1.206384 1.230052 1.420797 5.822489 5.828350 5.841651 5.845692 5.853700 5.855125 5.869125 5.872948 5.879394 5.887124 5.887321 5.899386 5.905926 5.925007 5.955242 8.620803 8.743319 8.766337 8.881668 8.921026 22.200405 22.418216 22.505292 22.547840 22.612590 22.630439 22.639737 22.745212 217.501855 217.643609 217.656506 217.797405 217.839479 137.016888 137.016880 137.016888 137.016821 137.016858 15.957432 15.956118 15.955170 15.955698 15.954530 15.954867 15.954718 15.955720 21.398580 21.398442 21.398382 21.398636 21.398242 20.478561 20.478343 20.478916 20.478707 20.498575 20.498520 20.498446 20.498684 20.478663 20.497782 20.498209 20.498501 20.498427 20.497818 20.498212 2.108411 2.099892 2.602635 2.812530 2.585175 2.755863 2.297449 2.156136 2.255418 1.720389 1.753054 1.956017 1.749653 1.466032 1.662410 1.985528 1.904689 1.800398 1.878203 1.385846 1.560988 1.683195 1.744586 1.897926 2.092494 2.170832 1.900492 2.433274 2.396880 2.346174 2.489563 2.565739 1.776502 1.843826 2.117167 2.029816 1.981838 2.722317 1.987716 2.615134 2.321368 2.953715 2.625854 2.016295 1.337538 1.218400 1.231324 1.124126 1.090555 1.405370 1.463458 1.295132 1.666871 1.439688 1.570732 1.616502 1.507495 1.540537 2.135411 2.286868 2.199817 1.365568 1.631864 1.758633 2.071588 2.079751 2.131130 1.913197 1.709715 1.766856 2.219272 3.258084 2.364782 1.884384 2.681306 2.605686 2.687867 2.762573 3.040948 3.086068 2.941859 3.136169 3.169041 2.895039 3.107976 3.105282 2.988232 3.149897 3.034682 2.831468 3.193434 2.822582 2.790391 3.027068 3.011581 3.129842 2.953197 3.043973 3.008257 3.010537 3.077180 3.153194 3.702179 3.720388 2.926804 3.318021 4.028587 3.299172 3.472546 3.061563 16.523842 16.518406 16.522247 16.534052 16.552491 16.516433 16.521710 16.567256 16.566250 16.528317 16.544397 16.572333 16.570315 16.510242 16.510313 34.780920 34.847516 34.822837 34.914604 34.932712 57.404329 57.395927 57.406303 57.408873 57.401546 57.398729 57.389656 57.383532 561.730071 561.876592 561.896064 562.048558 562.091357 2.598105195794D+03 PT1219.700S 2017-08-31T20:13:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C C C H H H 0.055169 0.034289 0.050060 0.099567 0.082163 0.566239 -0.304557 -0.335446 -0.113721 -0.204156 -0.223823 -0.080637 -0.404146 0.265888 0.247175 0.265935 0.00000 -10.03551 -10.00449 -10.00148 -9.99793 -9.97027 -9.94968 -9.94616 -9.94394 -9.22022 -9.21975 -9.20583 -9.20576 -9.20378 -7.04678 -7.04633 -7.03213 -7.03205 -7.03185 -7.03157 -7.03147 -7.03093 -7.02997 -7.01786 -7.01770 -7.01710 -7.01698 -7.01573 -7.01506 -0.86863 -0.85143 -0.81003 -0.79478 -0.78863 -0.78086 -0.72343 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8.76634 8.88167 8.92103 22.20040 22.41822 22.50529 22.54784 22.61259 22.63044 22.63974 22.74521 217.50186 217.64361 217.65651 217.79740 217.83948 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 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 -100.74161 -100.74106 -100.72716 -100.72697 -100.72487 -10.03551 -10.00449 -10.00148 -9.99793 -9.97027 -9.94968 -9.94616 -9.94394 -9.22022 -9.21975 -9.20583 -9.20576 -9.20378 -7.04678 -7.04633 -7.03213 -7.03205 -7.03185 -7.03157 -7.03147 -7.03093 -7.02997 -7.01786 -7.01770 -7.01710 -7.01698 -7.01573 -7.01506 -0.86863 -0.85143 -0.81003 -0.79478 -0.78863 -0.78086 -0.72343 -0.69049 -0.67666 -0.59815 -0.57269 -0.52100 -0.48645 -0.46685 -0.45863 -0.45517 -0.42516 -0.41376 -0.39765 -0.38625 -0.38047 -0.36006 -0.35647 -0.31995 -0.31884 -0.31445 -0.31011 -0.30236 -0.30059 -0.29623 -0.28158 -0.27688 -0.25300 -0.24170 -0.23611 -0.09970 -0.07413 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-0.00013 0.00018 -0.00004 0.00002 0.00034 0.00011 -0.00001 -0.00065 0.00089 -0.00418 0.00506 0.01495 -0.00125 0.00220 -0.00520 0.00482 -0.00629 0.01156 -0.00642 -0.00208 0.05139 0.01612 -0.08887 -0.00698 0.01133 0.02984 -0.09081 0.04116 0.00521 0.15432 0.01478 -0.01010 -0.00780 -0.00021 -0.01124 0.00579 -0.01124 0.04459 0.00793 0.02248 -0.00494 0.00067 0.00425 -0.01042 -0.01770 -0.00297 0.04460 -0.16440 0.04392 0.15534 0.04323 0.06399 -0.80671 0.42123 0.37534 0.04534 0.12842 -0.47643 0.88743 0.49235 -0.77977 0.26958 -0.46374 0.72550 0.34310 1.72262 -0.07260 0.31967 -1.26831 -1.31788 0.27653 -0.68717 0.79313 -0.54004 0.20217 -1.00633 -0.22552 -0.57820 0.67307 0.30665 -0.17760 -0.15741 -0.17468 0.85198 2.52743 -0.51229 2.16242 0.83304 1.12523 0.12596 0.10611 0.27171 -0.70778 0.19243 -0.13933 0.08606 0.00094 -0.72795 0.11661 0.06695 0.23183 -0.64100 0.30903 -0.60894 0.54104 0.83453 -0.83120 -0.78742 0.55848 -1.60955 0.23342 1.08886 -0.94314 0.91944 -0.05721 3.02903 2.04344 2.53094 0.02496 0.01720 -0.03697 0.02012 -0.01763 -0.00154 0.02425 -0.00707 0.03569 -0.00270 -0.01257 -0.02536 0.08493 0.00547 -0.08107 -0.04226 -0.27279 -0.04901 0.09352 0.08490 -0.08268 0.08478 -0.01466 -0.16185 -0.03357 0.03336 -0.06530 -0.06368 -0.00886 -0.05621 -0.01562 0.01785 0.01483 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 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97507 1.00943 1.09662 0.92046 1.80197 1.78294 1.80219 0.22698 0.22875 0.22744 0.91816 0.67263 0.91518 0.89972 0.57418 0.94874 0.74384 1.22400 0.97487 1.00992 1.09360 0.92287 1.79215 1.79268 1.80242 0.22805 0.22787 0.22768 0.78982 0.79764 0.91545 0.74139 0.75039 0.96613 0.74386 1.22398 0.97509 1.00987 1.09546 0.92865 1.80259 1.80200 1.78220 0.22709 0.22768 0.22908 0.92399 0.91043 0.65985 0.92109 0.95270 0.57638 0.74386 1.22397 0.97504 1.00997 1.10149 0.90686 1.78171 1.80197 1.80308 0.22883 0.22753 0.22675 0.65727 0.91180 0.93359 0.52949 0.94108 0.91242 0.74387 1.22397 0.97510 1.00989 1.10005 0.91781 1.80251 1.80241 1.78176 0.22690 0.22740 0.22889 0.92486 0.91829 0.65685 0.91248 0.94672 0.55097 1.17433 0.81394 0.75375 0.36736 0.87454 0.91433 0.81719 -0.22672 -0.22151 0.19552 1.17445 0.81382 0.73764 0.74191 0.91749 0.78730 0.84023 -0.01093 0.01758 0.23642 1.17441 0.81403 0.75708 0.54447 0.93285 0.91506 0.75777 0.11377 0.10396 0.22314 1.17445 0.81393 0.74435 0.64895 0.84577 0.86168 0.84052 -0.08386 -0.01595 0.23984 1.17440 0.81417 0.75782 0.51177 0.90785 0.94181 0.76022 -0.03182 0.13457 0.23267 1.17440 0.81408 0.75667 0.53208 0.95425 0.89070 0.76422 0.15774 -0.04210 0.22057 1.17443 0.81395 0.73521 0.60932 0.90781 0.86264 0.77067 -0.03118 0.25054 -0.06569 1.17452 0.81401 0.73792 0.75907 0.81150 0.89337 0.80035 0.06754 0.26582 0.04168 0.51225 0.22588 0.51319 0.24145 0.50980 0.22455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C C C H H H 0.031695 -0.000756 0.008012 0.083296 0.049279 0.537266 -0.255913 -0.336539 -0.069659 -0.203484 -0.222608 -0.027703 -0.365777 0.261869 0.245367 0.265654 0.00000 -5.12859311e-01 1.20155905e+00 1.54188886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3036 3.0541 0.3919 3.3437 -107.1011 -103.7391 -111.3192 -5.2404 -0.8302 0.3027 0.2854 3.6474 -3.9328 -5.2404 -0.8302 0.3027 -96.3695 97.9837 3.0355 -33.8885 41.9807 1.3101 -25.8079 24.1266 1.1219 -1.6601 -3725.6833 -1008.5919 -839.1451 -174.3132 -45.4632 -137.9484 -56.3339 -22.9090 -53.8531 -796.0659 -803.1298 -337.6168 -13.9244 -12.3025 -35.6028 0 -2606.0691089 3.806E-9 5.674E-5 0.212197,2.7117162,-2.9239131,-3.8960791,-0.6172215,0.2250782 C01 [X(C8H3Cl5)] -0.5128593 1.201559 0.1541889 @ 0.000011373 -0.000035206 -0.000011709 -0.000057568 -0.000048006 0.000004024 -0.000012665 0.000003661 0.000050555 0.000104594 -0.000024275 -0.000018775 0.000043262 -0.000018690 -0.000058957 0.000064351 -0.000056078 0.000000804 -0.000097421 0.000084784 0.000028847 -0.000048055 0.000014283 0.000002618 0.000163989 0.000060217 -0.000031621 0.000047793 -0.000003894 -0.000000340 -0.000057883 -0.000028782 0.000012508 0.000035519 0.000002690 -0.000062036 -0.000216685 0.000048449 0.000083326 0.000000028 -0.000000219 0.000002040 0.000004753 -0.000001670 0.000001534 0.000014615 0.000002736 -0.000002817 273.35059999999993 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155427 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H3Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 273.35059999999993 0 1 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27756.inp" -scrdir="/scratch/" chk=000155427-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 000155427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000205 0.000065 0.022359 0.005042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.2386610716 176 384 176 68 68 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.35059999999993 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.263858 0.000000 3.712659 6.123708 0.000000 5.066425 7.849567 3.275515 0.000000 4.415915 6.277120 4.469334 3.020553 0.000000 2.790234 4.131334 2.795930 4.204646 3.170889 0.000000 1.804274 2.810507 3.545827 5.134187 3.929666 1.421040 0.000000 4.107327 4.624325 3.670083 4.980822 3.658726 1.418457 2.446568 0.000000 2.801168 1.809367 4.778383 6.472073 4.900384 2.453723 1.411876 2.815264 0.000000 4.629952 4.092502 4.873023 6.351776 4.687490 2.457015 2.825724 1.409745 2.438040 0.000000 4.117284 2.772495 5.336234 6.997493 5.229658 2.841461 2.451630 2.445103 1.410125 1.411373 0.000000 3.095246 5.343188 1.826967 2.794360 2.758896 1.484936 2.535244 2.508448 3.823539 3.808169 4.325930 0.000000 3.818667 6.235340 2.758455 1.789627 1.805169 2.529442 3.506798 3.340911 4.773379 4.654413 5.247587 1.355977 0.000000 4.958694 5.718439 3.744356 4.727278 3.673581 2.168497 3.433012 1.094118 3.909333 2.180708 3.440192 2.697125 3.294865 0.000000 5.723971 4.943752 5.690745 7.077254 5.367739 3.448263 3.919742 2.176557 3.428138 1.094023 2.171324 4.683682 5.441043 2.517804 0.000000 4.968957 2.878716 6.381421 8.082231 6.190888 3.935153 3.436475 3.442412 2.167821 2.186344 1.093786 5.419649 6.323483 4.353945 2.515849 0.000000 C8H3Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.35059999999993 AuxInfo=1/0/N:10,8,11,6,9,7,12,13,2,1,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClClClClClC3C3C3C3C3C3C3C3HHH/rB:;;;;;s1s6;s6;s2s7;s8;s9s10;s3s6;s4s5s12;s8;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.6943522 0.2592768 0.2457758 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= 5460 NPrTT= 25477 LenC2= 4590 LenP2D= 14186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2605.88848344292 -2605.86528386203 0.023199580889 -2605.98160821930 -0.116324357266 -2606.01437503949 -0.032766820189 -2606.06578294014 -0.051407900653 -2606.06821125429 -0.002428314150 -2606.06881878087 -0.000607526576 -2606.06886934690 -0.000050566028 -2606.06887163393 -0.000002287029 -2606.06914882709 -0.000277193164 -2606.06914860505 0.000000222036 -2606.06914872708 -0.000000122031 -2606.06914915638 -0.000000429296 -2606.06914917624 -0.000000019857 -2606.06914917672 -0.000000000481 -2606.06914917680 -0.000000000085 -2606.06914917677 0.000000000033 -2606.06914918 17 2.598105044225e+03 -8.726772949444e+03 2.247360094970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200458. IVT= 114254 IEndB= 114254 NGot= 2818572288 MDV= 2697144359 LenX= 2697144359 LenY= 2697112942 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= 15576 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124091438. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.44D-14 1.96D-09 XBig12= 3.24D+02 8.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.44D-14 1.96D-09 XBig12= 5.40D+01 1.50D+00. 48 vectors produced by pass 2 Test12= 1.44D-14 1.96D-09 XBig12= 5.33D-01 1.15D-01. 48 vectors produced by pass 3 Test12= 1.44D-14 1.96D-09 XBig12= 1.25D-03 3.92D-03. 47 vectors produced by pass 4 Test12= 1.44D-14 1.96D-09 XBig12= 6.60D-07 1.37D-04. 17 vectors produced by pass 5 Test12= 1.44D-14 1.96D-09 XBig12= 1.31D-10 1.22D-06. 3 vectors produced by pass 6 Test12= 1.44D-14 1.96D-09 XBig12= 3.60D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 259 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.570 10.482 126.070 -3.239 7.595 98.418 304.240 20.336 255.516 -10.480 17.258 186.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.100S 2017-08-31T20:14:23.000+02:00 -100.74161 -100.74108 -100.72716 -100.72695 -100.72487 -10.03551 -10.00449 -10.00148 -9.99793 -9.97027 -9.94968 -9.94616 -9.94395 -9.22022 -9.21976 -9.20581 -9.20577 -9.20378 -7.04678 -7.04634 -7.03213 -7.03203 -7.03185 -7.03158 -7.03148 -7.03094 -7.02998 -7.01785 -7.01770 -7.01710 -7.01696 -7.01573 -7.01506 -0.86863 -0.85144 -0.81004 -0.79478 -0.78863 -0.78087 -0.72343 -0.69049 -0.67666 -0.59815 -0.57269 -0.52100 -0.48645 -0.46685 -0.45863 -0.45517 -0.42516 -0.41376 -0.39765 -0.38625 -0.38048 -0.36007 -0.35647 -0.31995 -0.31885 -0.31445 -0.31011 -0.30236 -0.30059 -0.29623 -0.28159 -0.27688 -0.25300 -0.24169 -0.23611 -0.09971 -0.07413 -0.07299 -0.06887 -0.05987 -0.04414 0.00226 0.03692 0.06771 0.10191 0.11297 0.12138 0.16125 0.18645 0.19255 0.19901 0.22344 0.24007 0.25413 0.27112 0.29441 0.31056 0.31722 0.32298 0.33207 0.34331 0.34852 0.35254 0.36424 0.37488 0.37786 0.39050 0.40143 0.40945 0.42084 0.43925 0.46219 0.47184 0.49520 0.50381 0.51820 0.56912 0.57302 0.58156 0.60103 0.62409 0.62829 0.64308 0.65718 0.66439 0.67551 0.67830 0.70262 0.71368 0.71936 0.72902 0.73379 0.77010 0.78299 0.79984 0.83164 0.88074 0.88813 0.89546 0.94168 0.99510 1.00023 1.04887 1.07839 1.11811 1.12644 1.18794 1.20636 1.23005 1.42080 5.82250 5.82834 5.84164 5.84569 5.85369 5.85513 5.86912 5.87295 5.87939 5.88712 5.88733 5.89938 5.90593 5.92501 5.95524 8.62080 8.74332 8.76633 8.88166 8.92103 22.20040 22.41821 22.50529 22.54784 22.61259 22.63044 22.63974 22.74521 217.50185 217.64361 217.65650 217.79740 217.83948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl C C C C C C C C H H H 0.031631 -0.000741 0.007978 0.083295 0.049304 0.537228 -0.255854 -0.336586 -0.069636 -0.203425 -0.222659 -0.027619 -0.365821 0.261888 0.245342 0.265675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl C C C C C C C C 0.031631 -0.000741 0.007978 0.083295 0.049304 0.537228 -0.255854 -0.074698 -0.069636 0.041917 0.043016 -0.027619 -0.365821 0.00000 3.73412351e-01 1.13588844e+00 5.48729496e-01 1.73570443e+02 1.04818868e+01 1.26070313e+02 -3.23910316e+00 7.59503053e+00 9.84179218e+01 -2.1806 -0.0019 -0.0015 -0.0012 4.3292 6.7668 19.7415 49.2200 59.5964 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 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 19.6807 49.2187 59.5934 103.3217 111.6243 165.6013 192.6500 207.7922 224.4043 260.1484 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