Gaussian 09 GINC-KIMIK2029 CBGUSER 000170204 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.11979999999994 0 1 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11506.inp" -scrdir="/scratch/" chk=000170204.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 000170204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 28 28 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 4 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.0449 2.0451 2.3029 1.86 1.8596 1.86 1.8373 1.0945 1.0944 1.0946 1.0945 1.0944 1.0944 1.0945 1.0945 1.0945 1.0949 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 9 9 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 2 3 8 3 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.948 108.1367 107.9232 110.9044 110.881 110.9115 105.7024 109.8089 110.3271 109.8065 110.3213 110.7545 111.3209 110.6806 111.2927 107.6998 107.9852 107.7017 110.6671 111.3389 111.3381 107.6689 107.6801 107.9845 111.2952 110.6851 111.3191 107.6955 107.9898 107.696 111.3871 111.6267 111.6253 107.2731 107.2694 107.413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 1 2 8 1 2 8 1 2 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -177.9073 -62.0918 59.996 -57.8562 57.9594 -179.9529 62.1894 178.0049 -59.9073 60.4426 -179.81 -60.0786 -57.8507 61.8968 -178.3719 178.4634 -61.7892 57.9422 -179.9979 -60.2865 60.2771 -61.8191 57.8923 178.4559 61.8493 -178.4393 -57.8756 60.0913 179.8193 -60.4363 -57.9446 61.7835 -178.4722 178.3735 -61.8984 57.846 58.216 178.1039 -61.6663 -58.2048 61.6831 -178.0871 -179.9909 -60.103 60.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 3916 NPrTT= 17220 LenC2= 3635 LenP2D= 10827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.73D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00731 0.01297 0.01302 0.01598 0.02747 0.04135 0.04744 0.05880 0.06007 0.06088 0.06195 0.06202 0.06223 0.06240 0.06312 0.06483 0.06839 0.10405 0.11767 0.13657 0.14648 0.15157 0.15558 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16061 0.16865 0.20197 0.20887 0.21898 0.21906 0.22764 0.23919 0.29908 0.34244 0.34263 0.34266 0.34273 0.34295 0.34296 0.34302 0.34303 0.34304 0.34308 0.34309 0.36467 RFO step: Lambda=-8.03295079D-08. 1 2 3 0.00141828 0.00000186 0.00000000 0.00000522 0.00000489 0.00000489 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 4.20375 4.20374 4.54113 3.61587 3.60706 3.61586 3.58077 2.08760 2.09079 2.08785 2.09024 2.08696 2.08696 2.08784 2.09079 2.08760 2.08559 2.08732 2.08732 1.87151 1.85231 1.87149 1.95320 1.95515 1.95324 1.87925 1.86184 1.85047 1.86188 1.85050 2.14690 1.93254 1.92353 1.95042 1.88472 1.88834 1.88221 1.93017 1.93292 1.93296 1.89116 1.89116 1.88401 1.95043 1.92353 1.93252 1.88222 1.88834 1.88473 1.92314 1.92768 1.92765 1.89150 1.89149 1.90154 -3.09295 -1.08808 1.05111 -1.00273 1.00214 3.14133 1.08752 3.09239 -1.05160 1.01359 3.09776 -1.09286 -1.01085 1.07332 -3.11729 3.06231 -1.13670 0.95587 -3.14157 -1.04481 1.04482 -1.10551 0.99126 3.08089 1.10555 -3.08087 -0.99124 1.09298 -3.09763 -1.01345 -0.95575 1.13683 -3.06219 3.11743 -1.07318 1.01099 0.99725 3.08651 -1.09199 -0.99723 1.09203 -3.08647 3.14157 -1.05236 1.05233 0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 -0.00034 -0.00015 0.00008 -0.00015 0.00007 -0.00006 0.00002 -0.00008 -0.00001 -0.00001 -0.00001 -0.00008 0.00002 -0.00006 -0.00004 -0.00001 -0.00001 0.00068 -0.00030 0.00068 -0.00039 -0.00020 -0.00038 0.00017 0.00000 0.00032 -0.00001 0.00031 -0.00074 0.00027 -0.00067 0.00023 -0.00004 0.00017 0.00004 -0.00008 0.00004 0.00005 -0.00004 -0.00004 0.00007 0.00023 -0.00067 0.00027 0.00004 0.00017 -0.00004 0.00024 -0.00017 -0.00017 0.00005 0.00005 0.00000 0.00012 0.00038 0.00025 -0.00013 0.00013 -0.00001 -0.00038 -0.00012 -0.00026 -0.00177 -0.00208 -0.00233 -0.00161 -0.00192 -0.00217 -0.00064 -0.00094 -0.00120 0.00001 -0.00007 0.00008 0.00044 0.00037 0.00051 -0.00043 -0.00051 -0.00036 0.00235 0.00210 0.00179 0.00122 0.00096 0.00066 0.00220 0.00194 0.00164 0.00023 0.00034 0.00013 -0.00025 -0.00014 -0.00035 0.00000 0.00011 -0.00011 0.00014 0.00014 -0.00001 0.00010 0.00001 0.00010 -0.00009 0.00001 0.00002 0.00004 0.00002 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00018 0.00000 -0.00006 -0.00005 -0.00006 -0.00014 0.00005 -0.00008 0.00005 -0.00008 0.00015 -0.00001 0.00007 0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00005 0.00006 -0.00001 -0.00004 -0.00002 -0.00004 0.00014 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00003 -0.00008 -0.00003 0.00005 -0.00006 0.00000 0.00008 -0.00003 0.00002 -0.00100 -0.00102 -0.00100 -0.00118 -0.00120 -0.00118 -0.00102 -0.00104 -0.00103 0.00000 0.00001 0.00000 0.00008 0.00008 0.00008 -0.00007 -0.00007 -0.00007 0.00101 0.00103 0.00101 0.00104 0.00106 0.00104 0.00120 0.00122 0.00120 -0.00011 -0.00009 -0.00014 0.00011 0.00013 0.00008 0.00000 0.00003 -0.00003 0.00025 0.00025 -0.00035 -0.00005 0.00009 -0.00005 -0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00068 -0.00012 0.00068 -0.00044 -0.00024 -0.00044 0.00006 0.00007 0.00023 0.00006 0.00023 -0.00059 0.00026 -0.00060 0.00028 -0.00008 0.00015 -0.00001 -0.00011 0.00007 0.00007 -0.00004 -0.00004 0.00004 0.00028 -0.00060 0.00026 -0.00001 0.00015 -0.00008 0.00038 -0.00022 -0.00022 0.00003 0.00003 0.00002 0.00016 0.00029 0.00022 -0.00006 0.00006 -0.00001 -0.00029 -0.00016 -0.00023 -0.00277 -0.00310 -0.00333 -0.00280 -0.00312 -0.00336 -0.00166 -0.00199 -0.00222 0.00001 -0.00006 0.00008 0.00052 0.00045 0.00059 -0.00051 -0.00058 -0.00044 0.00337 0.00313 0.00280 0.00226 0.00202 0.00170 0.00340 0.00316 0.00283 0.00013 0.00026 -0.00001 -0.00014 -0.00001 -0.00028 0.00000 0.00013 -0.00013 4.20400 4.20399 4.54078 3.61582 3.60715 3.61581 3.58075 2.08755 2.09083 2.08780 2.09026 2.08695 2.08695 2.08780 2.09082 2.08755 2.08556 2.08731 2.08731 1.87219 1.85220 1.87217 1.95276 1.95491 1.95280 1.87931 1.86191 1.85071 1.86194 1.85072 2.14631 1.93280 1.92292 1.95070 1.88464 1.88849 1.88221 1.93006 1.93299 1.93303 1.89112 1.89112 1.88405 1.95070 1.92292 1.93278 1.88221 1.88849 1.88465 1.92352 1.92746 1.92744 1.89152 1.89152 1.90155 -3.09279 -1.08779 1.05133 -1.00280 1.00220 3.14132 1.08723 3.09223 -1.05184 1.01082 3.09467 -1.09619 -1.01364 1.07020 -3.12065 3.06065 -1.13869 0.95364 -3.14156 -1.04487 1.04490 -1.10499 0.99171 3.08148 1.10505 -3.08145 -0.99167 1.09635 -3.09450 -1.01065 -0.95349 1.13885 -3.06049 3.12083 -1.07002 1.01383 0.99737 3.08676 -1.09200 -0.99738 1.09201 -3.08675 3.14157 -1.05223 1.05219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.005740 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.544548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 4 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.2245 2.2245 2.4031 1.9134 1.9088 1.9134 1.8949 1.1047 1.1064 1.1048 1.1061 1.1044 1.1044 1.1048 1.1064 1.1047 1.1036 1.1046 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 9 9 10 3 3 3 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 2 3 8 3 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.2296 106.1298 107.2286 111.9102 112.0218 111.9122 107.6731 106.6758 106.0243 106.6778 106.0256 123.0082 110.7262 110.2101 111.751 107.9866 108.1939 107.843 110.5906 110.7483 110.7503 108.3553 108.3553 107.9458 111.7512 110.2099 110.7255 107.8433 108.1939 107.9871 110.1879 110.4478 110.4465 108.3748 108.3746 108.95 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 1 2 8 1 2 8 1 2 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -177.2132 -62.3423 60.2241 -57.4524 57.4185 179.9849 62.3103 177.1811 -60.2524 58.0745 177.4887 -62.616 -57.9173 61.4969 -178.6078 175.4577 -65.1281 54.7672 -179.9988 -59.8631 59.864 -63.341 56.7948 176.5219 63.3434 -176.5208 -56.7937 62.6234 -177.481 -58.0667 -54.7604 65.1353 -175.4504 178.6157 -61.4887 57.9256 57.1382 176.8438 -62.5663 -57.1372 62.5684 -176.8417 179.9985 -60.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.11979999999994 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.260002 0.000000 3.560445 3.560521 0.000000 2.044911 2.045073 2.302899 0.000000 5.135676 4.047739 1.860042 3.376840 0.000000 3.998172 3.999490 1.859578 3.380456 3.063677 0.000000 4.048342 5.135444 1.860008 3.376292 3.063600 3.063780 0.000000 3.188639 3.188663 3.417239 1.837260 3.934857 4.962619 3.933176 0.000000 5.371060 3.599077 2.477488 3.527367 1.094458 3.272223 4.016696 4.216778 0.000000 5.980116 5.048487 2.468866 4.367318 1.094410 3.295273 3.294143 4.947443 1.767455 0.000000 5.391378 4.351718 2.477180 3.523473 1.094554 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0.01540 0.00902 0.03439 -0.00370 0.01083 -0.04104 -0.02854 -0.01428 0.05017 -0.02420 -0.02791 0.09148 -0.03703 0.02687 0.01420 0.01252 0.10458 0.06242 -0.01270 -0.06417 0.00861 0.18273 -0.00246 0.02577 0.20001 0.23946 -0.01717 -0.50826 0.35470 0.31248 -0.44595 0.66160 0.00346 0.31054 0.71255 0.43137 0.25023 0.37038 -0.19079 -0.00282 -0.02170 0.00870 0.01966 0.01434 0.00534 0.02303 -0.01880 0.00250 -0.00958 -0.00266 -0.00543 0.00486 0.00263 0.01178 -0.00862 0.01593 0.01209 -0.00328 -0.00563 0.00492 -0.00393 0.00228 -0.00161 0.00000 0.00000 0.00025 -0.00006 0.00339 -0.00022 0.00049 -0.00011 -0.00004 -0.00009 0.00030 0.00032 -0.00003 -0.00010 -0.00084 0.00043 0.00376 -0.00073 -0.00127 -0.00233 0.00425 -0.00062 0.00154 0.00156 -0.00329 0.00145 0.00352 0.00809 0.00623 0.00161 -0.02718 0.03883 -0.04637 0.11535 -0.00602 -0.02663 -0.05407 0.03960 -0.02453 0.08423 -0.04642 -0.03196 0.00837 -0.07840 -0.06590 0.04846 0.00530 -0.02027 0.02315 -0.06319 0.06501 0.24497 0.18182 0.29510 0.49929 0.35634 -0.29220 -0.96465 -0.85513 -0.40431 0.29766 -0.87915 -0.70796 0.37431 0.72799 -0.84875 -0.33969 0.40854 -0.46854 -0.20922 -0.52470 0.00231 -0.30371 0.21863 -0.19134 0.46318 -0.17845 -0.18324 -0.44530 -0.29574 -0.06240 0.38154 0.00291 -0.12375 0.81601 -0.39770 -0.33871 0.09600 0.42707 0.42071 0.01156 0.03313 0.09988 0.13941 -0.25903 -1.02736 -0.30425 -0.98258 -0.41642 0.09081 0.88908 -0.53953 -0.39999 0.91683 -1.19114 -0.13334 -0.43852 -1.37076 -0.27101 -0.54045 -0.55425 0.49655 -0.05095 0.08418 0.20409 -0.10237 -0.11362 -0.22220 -0.19080 0.14839 -0.02221 0.08168 0.01532 0.05996 -0.02629 -0.03441 0.00038 0.00718 -0.09907 -0.08384 0.02036 0.06333 -0.03396 0.03107 0.00137 0.00163 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22406 0.97382 1.01227 1.06255 0.97779 1.79895 1.79292 1.79772 0.22787 0.22777 0.22761 0.87180 0.80115 0.85983 0.93805 0.82023 0.91666 0.74381 1.22406 0.97382 1.01227 1.06255 0.97778 1.79895 1.79290 1.79774 0.22787 0.22778 0.22761 0.87180 0.80085 0.86008 0.93810 0.81990 0.91706 0.74954 1.22056 0.89600 1.08490 0.78029 0.42986 1.97500 1.97689 1.97715 0.00904 0.00911 0.00889 0.46056 0.45964 0.46466 0.29752 0.15400 0.14986 0.74966 1.22039 0.89714 1.08245 0.86065 0.48307 1.98024 1.96995 1.97716 0.00500 0.00983 0.00751 0.54111 0.41686 0.48244 0.39200 0.09739 0.21589 1.17411 0.81443 0.70464 0.82123 0.91711 0.94176 0.92365 0.23202 0.24753 0.22746 1.17411 0.81443 0.70540 0.81990 0.91577 0.92242 0.94609 0.21799 0.22907 0.24975 1.17411 0.81443 0.70463 0.82126 0.91707 0.94178 0.92367 0.23209 0.24753 0.22743 1.17410 0.81440 0.70645 0.81212 0.93296 0.92511 0.93447 0.24553 0.23902 0.21727 0.50505 0.23883 0.50583 0.24233 0.50659 0.25345 0.50625 0.24995 0.50518 0.24094 0.50518 0.24094 0.50662 0.25336 0.50578 0.24239 0.50505 0.23885 0.50339 0.21634 0.50318 0.23756 0.50322 0.23748 -2.6455 0.0037 -2.3961 3.5693 -81.3402 -83.9896 -79.1197 0.0078 -4.7846 -0.0054 0.1430 -2.5064 2.3635 0.0078 -4.7846 -0.0054 -74.8992 0.0552 -31.1894 -28.9725 0.0246 -16.5525 -20.0489 0.0045 -10.7851 -0.0085 -1370.4734 -769.1683 -643.4208 0.0891 -68.6790 0.1095 -0.0735 -43.6151 -0.0515 -387.3399 -350.6467 -231.9538 -0.0435 -28.0024 0.0052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.11979999999994 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.591884 0.000000 3.713649 3.713692 0.000000 2.224530 2.224523 2.403061 0.000000 5.355347 4.157502 1.913436 3.487101 0.000000 4.056579 4.056155 1.908776 3.459298 3.167084 0.000000 4.156956 5.355337 1.913431 3.487076 3.173024 3.167117 0.000000 3.296392 3.296414 3.785011 1.894864 4.358578 5.238366 4.358835 0.000000 5.569839 3.627959 2.525426 3.595113 1.104709 3.370490 4.123057 4.527478 0.000000 6.190186 5.138170 2.519537 4.489144 1.106399 3.392177 3.428430 5.413231 1.788672 0.000000 5.649010 4.522962 2.539434 3.655619 1.104841 4.127300 3.367912 4.021100 1.789759 1.787148 0.000000 5.067055 5.066699 2.520309 4.469370 3.412472 1.106110 3.412534 6.164337 3.712817 3.268756 4.422375 0.000000 4.337857 3.520828 2.521238 3.578884 3.360696 1.104373 4.118555 5.397193 3.191387 3.672774 4.372986 1.792338 0.000000 3.521340 4.337213 2.521265 3.578924 4.118549 1.104373 3.360763 5.397372 4.366722 4.406516 4.982146 1.792339 1.786299 0.000000 4.522339 5.649225 2.539432 3.655665 3.367862 4.127327 1.104839 4.021459 4.366565 3.712128 3.190015 4.422399 4.982139 4.373081 0.000000 5.137645 6.190179 2.519529 4.489118 3.428487 3.392145 1.106398 5.413475 4.438796 3.318667 3.712290 3.268757 4.406485 3.672731 1.787149 0.000000 3.627228 5.569561 2.525410 3.594994 4.123045 3.370586 1.104708 4.527754 4.972912 4.438770 4.366566 3.712984 4.366778 3.191528 1.789756 1.788677 0.000000 3.404687 3.404707 4.707417 2.500388 5.338080 5.959629 5.338232 1.103647 5.373961 6.416517 5.047214 6.957517 6.009476 6.009614 5.047462 6.416667 5.374082 0.000000 4.294365 3.461777 3.994009 2.504589 4.053054 5.571672 4.704820 1.104563 4.133489 5.111734 3.529537 6.420348 5.650183 5.927794 4.265775 5.665718 5.102025 1.790716 0.000000 3.461707 4.294370 3.993972 2.504570 4.704353 5.571796 4.053310 1.104563 5.101568 5.665257 4.265100 6.420461 5.927741 5.650577 3.529798 5.111972 4.133896 1.790713 1.797924 0.000000 1.0108118 0.7127776 0.6061307 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 17220 LenC2= 3608 LenP2D= 10651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.89D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1657.72538954177 -1657.83026202175 -0.104872479988 -1658.08813537732 -0.257873355569 -1658.09112583476 -0.002990457441 -1658.09282674597 -0.001700911203 -1658.09287760154 -0.000050855578 -1658.09288616799 -0.000008566451 -1658.09286997468 0.000016193310 -1658.09287023430 -0.000000259620 -1658.09287024070 -0.000000006395 -1658.09287027419 -0.000000033487 -1658.09287027457 -0.000000000379 -1658.09287027461 -0.000000000046 -1658.09287027459 0.000000000024 -1658.09287027 14 1.653644484750e+03 -5.451694785756e+03 1.381113445827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04082285e+00 1.47221697e-03 -9.42709856e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 14 14 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021353696 0.048479188 0.024905952 0.021326262 -0.048485476 0.024759182 -0.001380637 -0.000018284 0.006289690 -0.036521087 -0.000026440 -0.034470913 -0.001897666 -0.009321545 -0.005893234 -0.003497915 -0.000009521 0.010425822 -0.002009930 0.009341448 -0.005834564 0.012344552 -0.000018894 -0.014002706 0.002207519 -0.006086621 0.002414965 -0.007715519 -0.000646362 -0.000108644 0.001060463 -0.001570553 -0.007089261 -0.007883199 0.000009244 0.001587240 0.002536053 -0.005070196 0.003911954 0.002524703 0.005069229 0.003922512 0.001084822 0.001575324 -0.007139551 -0.007640016 0.000644691 -0.000105038 0.002211043 0.006088987 0.002416517 0.007153850 -0.000003581 -0.001908839 -0.002618392 -0.006036734 -0.002032156 -0.002638603 0.006086096 -0.002048929 0.048485476 0.013392446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1658.11865516893 -1658.11866474486 -0.000009575934 -1658.11866461006 0.000000134796 -1658.11866482705 -0.000000216982 -1658.11866482755 -0.000000000507 -1658.11866482768 -0.000000000126 -1658.11866482770 -0.000000000022 -1658.11866483 7 1.652653030514e+03 -5.383241808815e+03 1.347520175217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.684657 -100.684655 -65.518703 -65.461879 -9.903750 -9.891822 -9.891819 -9.886024 -9.163782 -9.163763 -6.986695 -6.986693 -6.977416 -6.977413 -6.976927 -6.976924 -5.137419 -5.083784 -3.550739 -3.548722 -3.544113 -3.495907 -3.493220 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22.579619 22.586109 142.733568 142.978364 217.475864 217.569539 137.017050 137.017060 92.155073 92.154958 15.955451 15.956370 15.956543 15.956293 21.397690 21.397612 20.481836 20.481857 20.495496 20.495534 20.495992 20.496051 13.060976 13.055641 12.097483 12.100240 12.101385 12.093061 12.093830 12.093823 2.871677 3.186416 1.318237 1.417673 1.320604 1.323385 1.737245 1.662827 0.966945 1.082703 0.932346 0.969611 0.934440 0.963150 0.972423 0.999194 2.079658 1.631523 1.787655 1.332738 1.323266 2.234314 2.302495 2.391022 1.977661 2.491519 1.805575 1.539250 1.371477 1.559819 1.224288 1.063311 1.287844 0.855195 0.830508 0.956242 1.052365 0.976917 1.208095 1.232939 1.237828 1.192060 1.125161 1.288355 1.422502 1.403050 1.482072 1.428929 1.518222 1.732077 1.553309 1.639494 1.787015 1.361343 1.152821 1.987176 1.129030 2.252220 2.403322 2.174469 2.456708 2.515525 2.268610 2.514268 3.208137 2.993985 3.235804 3.272448 3.101295 3.204914 3.452303 2.886183 3.092945 3.020977 3.079345 3.351372 2.726832 2.703327 2.610507 2.651823 2.590694 2.602128 2.578578 2.678897 2.574160 2.609409 2.618582 2.599209 9.683219 9.703374 9.965700 10.008181 9.704888 9.928339 21.514343 21.841366 16.506597 16.507394 16.515123 16.503377 16.657570 16.499683 34.719598 34.760490 57.394587 57.397744 57.391088 57.391190 369.671771 369.902928 561.643755 561.746562 1.652653030514D+03 PT618.700S Wed Sep 6 22:53:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Si Si C C C C H H H H H H H H H H H H -0.274868 -0.274911 0.896536 0.611263 -1.003936 -0.994930 -1.004001 -1.001417 0.256126 0.251847 0.239958 0.243801 0.253880 0.253874 0.240016 0.251828 0.256101 0.280278 0.259258 0.259297 0.00000 -9.89182 -9.89182 -9.88602 -9.16378 -9.16376 -6.98670 -6.98669 -6.97742 -6.97741 -6.97693 -6.97692 -5.13742 -5.08378 -3.55074 -3.54872 -3.54411 -3.49591 -3.49322 -3.49305 -0.74512 -0.72588 -0.66144 -0.65172 -0.62905 -0.62516 -0.48129 -0.42322 -0.38988 -0.38843 -0.37920 -0.37581 -0.37577 -0.36379 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0.04831 0.65360 0.64995 0.30858 0.08792 -0.29959 -0.22433 -0.14911 0.26321 -0.39190 0.15881 0.01927 0.21946 0.09871 0.08172 -0.21609 -0.49878 -0.01816 0.18301 -0.00209 -0.40813 0.41255 -0.40633 -0.57009 -0.10236 0.29453 0.17887 0.08288 0.08289 -0.03820 0.05712 0.09382 -0.99284 -0.45186 -0.85359 0.26080 0.07219 0.47508 -0.27757 -0.70338 1.61134 0.98584 -0.75244 0.49819 0.25292 -0.59001 -0.42313 -0.36918 0.29180 -0.05917 0.06105 0.18717 0.00242 -0.08366 -0.24271 -0.16712 0.08676 0.01133 0.09146 0.02397 0.03105 0.00285 -0.05587 -0.04036 -0.00003 -0.13107 -0.00481 0.01107 0.03960 -0.03085 0.01925 0.00669 0.00007 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97399 1.01289 1.06597 0.97076 1.79904 1.79106 1.79755 0.22850 0.22879 0.22840 0.86521 0.76576 0.84811 0.97100 0.84490 0.95008 0.74383 1.22404 0.97399 1.01289 1.06597 0.97076 1.79904 1.79106 1.79756 0.22850 0.22879 0.22840 0.86520 0.76567 0.84820 0.97098 0.84480 0.95020 0.74956 1.22053 0.89661 1.08488 0.78416 0.48431 1.97178 1.97601 1.97643 0.01094 0.00961 0.00934 0.41588 0.45334 0.45859 0.30672 0.16522 0.17235 0.74976 1.22025 0.89949 1.08180 0.85914 0.56769 1.97765 1.96639 1.97314 0.00713 0.01275 0.01030 0.49584 0.35061 0.42191 0.38724 0.17080 0.21685 1.17418 0.81448 0.70358 0.82946 0.90969 0.92211 0.91488 0.23110 0.25009 0.22919 1.17417 0.81448 0.70454 0.82938 0.91066 0.92245 0.91744 0.21978 0.23213 0.24673 1.17418 0.81448 0.70359 0.82946 0.90969 0.92212 0.91488 0.23109 0.25012 0.22916 1.17417 0.81443 0.70774 0.82647 0.92457 0.92282 0.90587 0.24649 0.23742 0.22574 0.50089 0.24074 0.50140 0.24993 0.50251 0.25771 0.50161 0.25670 0.50075 0.24085 0.50075 0.24085 0.50251 0.25771 0.50140 0.24993 0.50089 0.24073 0.49878 0.21459 0.49981 0.24468 0.49981 0.24468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Si Si C C C C H H H H H H H H H H H H -0.309879 -0.309877 0.853725 0.631263 -0.978755 -0.971757 -0.978754 -0.985717 0.258362 0.248667 0.239775 0.241689 0.258399 0.258397 0.239775 0.248664 0.258373 0.286638 0.255506 0.255506 0.00000 -1.37642027e+00 3.67168262e-04 -1.13953058e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4985 0.0009 -2.8964 4.5419 -81.0737 -85.9255 -78.6452 0.0016 -6.0100 -0.0042 0.8077 -4.0440 3.2362 0.0016 -6.0100 -0.0042 -71.4663 -0.0762 -25.8186 -30.9009 -0.0198 -15.3531 -18.8330 -0.0220 -10.7248 -0.0067 -1464.3209 -882.6013 -653.7912 -0.0083 -56.6553 -0.0173 -0.0633 -27.1337 -0.0479 -427.0653 -367.7428 -251.9084 -0.0293 -23.0151 -0.0232 0 -1658.1186648 8.541E-9 1.876E-5 0.6005366,-3.0066028,2.4060663,0.0011653,-4.468306,-0.0031557 C01 [X(C4H12Cl2Si2)] -1.3764203 0.0003672 -1.1395306 @ 0.000018686 0.000031875 0.000030798 0.000018748 -0.000032654 0.000031032 0.000068629 -0.000000073 -0.000013520 -0.000061570 0.000000929 -0.000035103 0.000026879 0.000007157 -0.000005452 -0.000027432 -0.000000034 -0.000025537 0.000026879 -0.000007077 -0.000005314 -0.000019072 -0.000000034 0.000023905 0.000004910 -0.000000919 -0.000013716 -0.000001503 -0.000007433 0.000016658 -0.000022267 0.000005359 -0.000005281 -0.000005129 -0.000000033 -0.000000735 -0.000007009 0.000001165 0.000003726 -0.000007083 -0.000001090 0.000003709 -0.000022470 -0.000005509 -0.000005384 -0.000001434 0.000007622 0.000016895 0.000005111 0.000000957 -0.000013889 0.000002615 -0.000000008 -0.000011290 0.000001253 -0.000001817 0.000004305 0.000001258 0.000001619 0.000004192 175.11979999999994 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170204 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H12Cl2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.11979999999994 0 1 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12028.inp" -scrdir="/scratch/" chk=000170204-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 28 28 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000044 0.026424 0.010029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.833603e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.9498983297 136 288 136 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.11979999999994 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.591884 0.000000 3.713649 3.713692 0.000000 2.224530 2.224523 2.403061 0.000000 5.355347 4.157502 1.913437 3.487101 0.000000 4.056579 4.056155 1.908776 3.459298 3.167084 0.000000 4.156957 5.355337 1.913432 3.487076 3.173024 3.167118 0.000000 3.296392 3.296414 3.785010 1.894864 4.358577 5.238366 4.358835 0.000000 5.569840 3.627960 2.525426 3.595113 1.104709 3.370490 4.123056 4.527478 0.000000 6.190187 5.138170 2.519537 4.489144 1.106398 3.392177 3.428430 5.413230 1.788672 0.000000 5.649010 4.522963 2.539434 3.655619 1.104840 4.127300 3.367912 4.021100 1.789759 1.787148 0.000000 5.067055 5.066698 2.520308 4.469370 3.412472 1.106110 3.412534 6.164336 3.712817 3.268756 4.422374 0.000000 4.337857 3.520828 2.521237 3.578884 3.360696 1.104373 4.118555 5.397192 3.191387 3.672774 4.372986 1.792338 0.000000 3.521340 4.337213 2.521265 3.578924 4.118549 1.104373 3.360763 5.397372 4.366722 4.406515 4.982146 1.792339 1.786298 0.000000 4.522338 5.649225 2.539433 3.655666 3.367862 4.127328 1.104839 4.021459 4.366565 3.712129 3.190015 4.422399 4.982139 4.373081 0.000000 5.137644 6.190179 2.519529 4.489118 3.428487 3.392145 1.106397 5.413475 4.438796 3.318668 3.712290 3.268757 4.406484 3.672731 1.787149 0.000000 3.627229 5.569561 2.525411 3.594995 4.123046 3.370586 1.104709 4.527754 4.972912 4.438771 4.366566 3.712984 4.366778 3.191528 1.789757 1.788676 0.000000 3.404687 3.404708 4.707417 2.500388 5.338080 5.959629 5.338232 1.103648 5.373961 6.416517 5.047215 6.957516 6.009476 6.009614 5.047462 6.416667 5.374082 0.000000 4.294365 3.461778 3.994009 2.504589 4.053054 5.571672 4.704820 1.104562 4.133489 5.111734 3.529537 6.420348 5.650183 5.927794 4.265774 5.665717 5.102025 1.790716 0.000000 3.461707 4.294371 3.993972 2.504571 4.704354 5.571797 4.053310 1.104563 5.101569 5.665258 4.265100 6.420461 5.927741 5.650578 3.529798 5.111971 4.133897 1.790713 1.797923 0.000000 C4H12Cl2Si2 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 0 175.11979999999994 AuxInfo=1/0/N:5,6,7,3;8,1,2,4/E:(1,2,3);(2,3)/CRV:2*4.3/rA:20ClClSi3Si3CCCCHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.0108116 0.7127775 0.6061306 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= 3916 NPrTT= 17220 LenC2= 3608 LenP2D= 10651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.89D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1657.76525681104 -1657.85554598441 -0.090289173377 -1658.11459221037 -0.259046225957 -1658.11749178709 -0.002899576716 -1658.11854791034 -0.001056123251 -1658.11862791223 -0.000080001892 -1658.11863716237 -0.000009250141 -1658.11865247067 -0.000015308297 -1658.11865262939 -0.000000158718 -1658.11865262260 0.000000006784 -1658.11865268798 -0.000000065376 -1658.11865268928 -0.000000001304 -1658.11865268929 -0.000000000003 -1658.11865268930 -0.000000000011 -1658.11865269 14 1.652653024812e+03 -5.383241902343e+03 1.347520326512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690246. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.77D-15 1.59D-09 XBig12= 1.73D+02 5.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.77D-15 1.59D-09 XBig12= 2.92D+01 1.35D+00. 60 vectors produced by pass 2 Test12= 6.77D-15 1.59D-09 XBig12= 6.25D-02 4.72D-02. 60 vectors produced by pass 3 Test12= 6.77D-15 1.59D-09 XBig12= 3.22D-05 1.01D-03. 31 vectors produced by pass 4 Test12= 6.77D-15 1.59D-09 XBig12= 3.27D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 6.77D-15 1.59D-09 XBig12= 3.93D-13 9.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.603 0.000 117.159 0.071 0.000 106.443 184.504 0.002 215.891 8.811 -0.001 174.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT484.500S Wed Sep 6 22:55:50 2017 -100.68465 -100.68464 -65.51871 -65.46189 -9.90375 -9.89182 -9.89182 -9.88602 -9.16377 -9.16375 -6.98669 -6.98668 -6.97741 -6.97740 -6.97692 -6.97691 -5.13742 -5.08379 -3.55074 -3.54873 -3.54412 -3.49591 -3.49323 -3.49306 -0.74511 -0.72588 -0.66144 -0.65172 -0.62905 -0.62517 -0.48130 -0.42322 -0.38988 -0.38843 -0.37920 -0.37580 -0.37577 -0.36379 -0.36141 -0.35196 -0.33343 -0.33130 -0.29678 -0.28699 -0.28523 -0.27091 -0.26789 -0.26224 -0.24097 -0.05762 -0.03952 -0.00799 0.03916 0.04669 0.06304 0.07321 0.09994 0.11526 0.12073 0.13878 0.14246 0.16237 0.16294 0.16563 0.17214 0.17563 0.18453 0.19387 0.22016 0.24038 0.24201 0.25347 0.25710 0.26419 0.27326 0.28015 0.31445 0.33116 0.33167 0.37134 0.38319 0.44945 0.45183 0.48086 0.49318 0.50282 0.54296 0.57159 0.63040 0.63925 0.70731 0.72326 0.72530 0.73545 0.78308 0.85229 0.86606 0.88108 0.89468 0.93699 1.01295 1.01421 1.03809 1.06892 1.06964 1.08298 1.08885 1.09176 1.11271 1.12930 1.12966 1.16377 4.75613 4.77495 4.84311 5.00307 5.01487 5.04569 5.40822 5.63226 5.89300 5.90228 5.91208 5.92370 5.93691 5.95157 8.61435 8.69483 22.56459 22.56756 22.57962 22.58611 142.73356 142.97836 217.47587 217.56955 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 Cl Cl Si Si C C C C H H H H H H H H H H H H -0.309890 -0.309888 0.853566 0.631240 -0.978686 -0.971663 -0.978685 -0.985687 0.258355 0.248653 0.239774 0.241663 0.258395 0.258393 0.239774 0.248650 0.258366 0.286634 0.255518 0.255517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Si Si C C C C -0.309890 -0.309888 0.853566 0.631240 -0.231904 -0.213212 -0.231895 -0.188018 0.00000 1.45325918e+00 -1.02770252e-05 1.03966919e+00 1.18603274e+02 4.31191389e-04 1.17158508e+02 7.07200330e-02 1.30509412e-04 1.06442863e+02 -8.1024 -0.0010 0.0029 0.0032 8.0251 11.2195 17.7111 62.4128 72.8732 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 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 14.8776 62.3981 72.8527 124.9239 125.4892 139.2062 144.4748 145.4427 146.2712 178.5076 179.9976 190.8096 213.3539 216.2550 221.8306 329.6388 451.7162 455.2621 597.3274 703.6002 705.1215 713.8155 755.7619 800.3591 805.3466 865.6454 867.6349 911.6903 917.3522 923.4640 1297.7197 1299.2994 1312.3508 1317.7444 1426.8644 1435.9835 1439.1581 1444.9980 1445.9352 1449.3968 1450.9358 1460.6271 2982.5880 2982.9057 2985.7061 2994.2539 3083.3224 3084.1735 3089.1895 3095.5207 3095.8310 3100.4653 3103.4601 3108.9872 3.8104 5.7511 3.8026 1.0116 6.0734 1.0238 1.0762 3.2282 3.2859 3.3315 3.0029 1.0288 3.3669 3.5103 3.6102 7.2951 9.2980 15.5515 4.2372 3.5709 3.4771 5.6178 1.1696 1.2809 1.2958 1.3136 1.3087 1.4621 1.4492 1.4847 1.1909 1.1894 1.1789 1.1818 1.0485 1.0525 1.0509 1.0536 1.0535 1.0468 1.0481 1.0474 1.0344 1.0342 1.0342 1.0334 1.0982 1.0978 1.0982 1.0989 1.0987 1.0987 1.0992 1.0990 0.0005 0.0132 0.0119 0.0093 0.0564 0.0117 0.0132 0.0402 0.0414 0.0625 0.0573 0.0221 0.0903 0.0967 0.1047 0.4670 1.1178 1.8991 0.8908 1.0415 1.0186 1.6865 0.3936 0.4834 0.4952 0.5799 0.5804 0.7160 0.7186 0.7460 1.1817 1.1830 1.1963 1.2091 1.2577 1.2787 1.2824 1.2961 1.2978 1.2957 1.3000 1.3166 5.4214 5.4219 5.4319 5.4588 6.1513 6.1525 6.1750 6.2041 6.2040 6.2228 6.2375 6.2589 0.4063 0.3704 3.4309 0.0003 2.7973 0.0000 0.1287 0.1908 2.3943 1.8287 0.2822 0.0061 1.0473 7.0099 18.1179 14.1470 40.5568 72.5042 4.8476 8.3745 1.9780 38.2480 0.0118 5.5349 6.3487 141.8709 35.3161 64.4466 69.1048 139.0206 40.2454 37.4598 14.2901 22.6349 6.9224 3.5697 13.9327 0.0207 0.0423 15.8401 17.8632 15.3652 10.8799 13.3975 10.5134 3.2800 0.6438 16.6875 10.4981 2.7860 13.9416 6.0480 5.0758 2.2892 17 17 14 14 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.05 -0.11 0.01 -0.05 0.11 0.00 0.01 0.00 0.00 0.02 0.00 -0.04 -0.10 -0.19 0.00 0.24 0.00 0.04 -0.10 0.19 0.00 0.12 0.00 -0.08 -0.04 -0.27 -0.05 -0.12 -0.22 -0.02 -0.22 -0.18 0.00 0.24 0.00 -0.03 0.31 -0.12 0.03 0.31 0.12 0.02 -0.22 0.18 0.05 -0.12 0.22 0.08 -0.04 0.27 0.00 0.12 0.00 0.00 0.16 0.05 0.00 0.16 -0.05 0.21 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