Gaussian 09 GINC-KIMIK2073 CBGUSER 000262824 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 123.592 0 1 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29006.inp" -scrdir="/scratch/" chk=000262824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000262824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 4 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.8003 1.8813 1.8942 1.8634 1.8611 1.5249 1.1141 1.1164 1.1084 1.109 1.1047 1.0994 1.0992 1.0995 1.1038 1.1001 1.0983 1.098 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 8 1 1 1 2 2 10 2 2 2 12 12 13 2 2 2 15 15 16 3 3 3 18 18 19 2 2 2 2 2 2 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 4 5 6 5 6 6 7 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.4623 108.7819 111.7562 108.8924 108.9688 110.881 116.597 108.0825 106.3961 109.9765 109.8487 105.3017 110.224 107.6165 107.6082 112.0465 111.5684 107.5807 109.211 111.9771 112.4107 107.7201 107.3929 107.9219 111.8927 109.8247 111.6798 107.851 107.8367 107.5807 110.7133 112.1854 112.2616 106.9395 106.9678 107.474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 7 8 9 7 8 9 7 8 9 1 10 11 1 10 11 1 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 -59.0592 65.3709 178.0429 -176.8022 -52.3721 60.2999 60.4414 -175.1284 -62.4565 -177.4829 -57.6702 63.0265 -59.8117 60.001 -179.3023 61.2517 -178.9356 -58.2389 172.8748 -67.9031 53.7898 56.0421 175.2641 -63.043 -63.8432 55.3788 177.0717 66.2952 -173.9658 -54.7017 -175.0966 -55.3575 63.9066 -55.2568 64.4822 -176.2537 -177.5268 -58.1466 63.0066 59.0136 178.3939 -60.453 -56.4381 62.9421 -175.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2926 NPrTT= 13387 LenC2= 2824 LenP2D= 9299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.13D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00445 0.00836 0.00938 0.01243 0.03551 0.04034 0.04900 0.05091 0.05418 0.05467 0.05508 0.05816 0.05887 0.05997 0.06081 0.06178 0.06212 0.08863 0.12502 0.12975 0.13987 0.15033 0.15205 0.15981 0.15988 0.16000 0.16000 0.16000 0.16001 0.16033 0.16098 0.16172 0.19869 0.20133 0.20544 0.21059 0.21764 0.22105 0.23879 0.30360 0.31928 0.32169 0.32722 0.32913 0.33195 0.33287 0.33686 0.33738 0.33762 0.33874 0.33918 0.33955 0.34550 RFO step: Lambda=-2.32524434D-08. 1 2 3 0.00140847 0.00000190 0.00000000 0.00000182 0.00000007 0.00000007 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 3.60100 3.64491 3.64807 3.60896 3.60896 2.93043 2.09611 2.09656 2.08362 2.08278 2.08794 2.08936 2.08925 2.08944 2.08786 2.08887 2.08998 2.08986 2.09071 1.86318 1.92741 1.93876 1.89712 1.89769 1.93746 2.00447 1.89480 1.87817 1.91867 1.91439 1.84636 1.92648 1.83507 1.83236 1.97204 1.97804 1.90934 1.92650 1.93677 1.94341 1.88650 1.88473 1.88394 1.93639 1.92391 1.94795 1.88655 1.88497 1.88196 1.94244 1.94480 1.94889 1.87430 1.87278 1.87684 -1.09812 1.05721 3.04799 3.12567 -1.00219 0.98859 0.96814 3.12347 -1.16893 -3.13614 -1.08702 1.09750 -1.05697 0.99215 -3.10652 1.05412 3.10324 -0.99543 3.03064 -1.16151 0.93751 0.99218 3.08321 -1.10096 -1.09427 0.99677 3.09578 1.14656 -3.04747 -0.95658 -3.09131 -1.00215 1.08873 -1.00521 1.08395 -3.10835 -3.11582 -1.02424 1.07496 1.02481 3.11638 -1.06760 -0.99839 1.09318 -3.09080 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00016 -0.00010 0.00016 0.00013 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 -0.00005 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 -0.00036 -0.00011 0.00015 0.00020 0.00020 -0.00008 -0.00023 0.00002 0.00016 0.00001 -0.00003 0.00011 0.00015 0.00005 0.00011 -0.00020 -0.00013 0.00006 0.00012 -0.00027 -0.00022 0.00017 0.00015 0.00007 -0.00007 -0.00025 -0.00011 0.00017 0.00018 0.00011 0.00001 -0.00011 -0.00002 0.00003 0.00001 0.00009 -0.00131 -0.00145 -0.00123 -0.00129 -0.00143 -0.00121 -0.00121 -0.00135 -0.00113 -0.00071 -0.00067 -0.00087 -0.00093 -0.00089 -0.00109 -0.00079 -0.00075 -0.00095 0.00000 0.00012 -0.00013 0.00039 0.00050 0.00026 0.00006 0.00017 -0.00007 -0.00192 -0.00192 -0.00203 -0.00216 -0.00216 -0.00226 -0.00183 -0.00183 -0.00193 -0.00024 -0.00027 -0.00025 -0.00010 -0.00013 -0.00011 -0.00023 -0.00025 -0.00023 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00011 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00005 0.00001 0.00004 0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00009 -0.00002 0.00005 -0.00006 -0.00003 -0.00003 -0.00001 0.00007 0.00006 -0.00003 -0.00003 -0.00006 0.00000 0.00007 0.00005 -0.00003 -0.00004 -0.00005 0.00019 0.00020 0.00016 0.00014 0.00015 0.00011 0.00019 0.00020 0.00015 -0.00007 -0.00003 -0.00011 -0.00005 -0.00001 -0.00009 -0.00006 -0.00001 -0.00009 -0.00011 -0.00014 -0.00016 -0.00012 -0.00015 -0.00017 -0.00014 -0.00017 -0.00019 -0.00130 -0.00131 -0.00130 -0.00132 -0.00133 -0.00132 -0.00128 -0.00128 -0.00127 0.00017 0.00017 0.00019 0.00021 0.00021 0.00022 0.00020 0.00020 0.00022 -0.00031 0.00012 -0.00009 0.00014 0.00012 0.00007 -0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00038 -0.00011 0.00014 0.00025 0.00021 -0.00011 -0.00024 -0.00003 0.00017 0.00005 -0.00001 0.00009 0.00020 0.00007 0.00012 -0.00022 -0.00014 0.00001 0.00020 -0.00029 -0.00017 0.00011 0.00013 0.00003 -0.00008 -0.00018 -0.00005 0.00014 0.00015 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00113 -0.00125 -0.00108 -0.00115 -0.00127 -0.00110 -0.00103 -0.00115 -0.00098 -0.00078 -0.00070 -0.00097 -0.00098 -0.00090 -0.00118 -0.00084 -0.00076 -0.00104 -0.00011 -0.00002 -0.00029 0.00027 0.00035 0.00009 -0.00008 0.00000 -0.00026 -0.00323 -0.00322 -0.00332 -0.00348 -0.00348 -0.00358 -0.00311 -0.00310 -0.00320 -0.00007 -0.00010 -0.00006 0.00010 0.00008 0.00012 -0.00003 -0.00005 -0.00001 3.60069 3.64503 3.64798 3.60909 3.60907 2.93050 2.09609 2.09653 2.08363 2.08278 2.08791 2.08935 2.08925 2.08941 2.08785 2.08884 2.08998 2.08985 2.09070 1.86280 1.92730 1.93890 1.89738 1.89790 1.93735 2.00423 1.89477 1.87835 1.91872 1.91438 1.84645 1.92668 1.83514 1.83248 1.97182 1.97790 1.90936 1.92670 1.93648 1.94323 1.88661 1.88486 1.88397 1.93631 1.92374 1.94790 1.88668 1.88512 1.88200 1.94245 1.94476 1.94892 1.87430 1.87275 1.87688 -1.09925 1.05596 3.04691 3.12452 -1.00346 0.98749 0.96712 3.12232 -1.16991 -3.13692 -1.08771 1.09652 -1.05796 0.99125 -3.10770 1.05327 3.10248 -0.99647 3.03053 -1.16153 0.93722 0.99244 3.08356 -1.10087 -1.09435 0.99677 3.09552 1.14333 -3.05069 -0.95990 -3.09480 -1.00564 1.08515 -1.00832 1.08085 -3.11155 -3.11589 -1.02434 1.07490 1.02491 3.11646 -1.06748 -0.99842 1.09313 -3.09081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.005962 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331555e-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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 4 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9056 1.9288 1.9305 1.9098 1.9098 1.5507 1.1092 1.1095 1.1026 1.1022 1.1049 1.1056 1.1056 1.1057 1.1049 1.1054 1.106 1.1059 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 8 1 1 1 2 2 10 2 2 2 12 12 13 2 2 2 15 15 16 3 3 3 18 18 19 2 2 2 2 2 2 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 4 5 6 5 6 6 7 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 106.7526 110.4323 111.0827 108.6972 108.7297 111.0083 114.8477 108.564 107.6115 109.9315 109.6866 105.7885 110.3792 105.142 104.9864 112.9893 113.3335 109.3972 110.3801 110.9688 111.3489 108.0888 107.9874 107.9416 110.9472 110.232 111.6095 108.0912 108.0009 107.8281 111.2937 111.4291 111.6632 107.3894 107.3023 107.5351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 7 8 9 7 8 9 1 10 11 1 10 11 1 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 -62.9177 60.5737 174.6369 179.0876 -57.4211 56.6421 55.4705 178.9618 -66.975 -179.6877 -62.2814 62.8819 -60.56 56.8463 -177.9904 60.3965 177.8028 -57.0339 173.6429 -66.5496 53.7152 56.8475 176.655 -63.0802 -62.697 57.1106 177.3753 65.6931 -174.6069 -54.808 -177.1193 -57.4192 62.3797 -57.5943 62.1058 -178.0953 -178.5232 -58.6847 61.5907 58.7172 178.5557 -61.1689 -57.2037 62.6347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 123.592 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.030966 0.000000 4.650248 1.881296 0.000000 1.800305 1.894191 3.043997 0.000000 3.563804 1.863449 3.044529 3.057155 0.000000 3.582619 1.861092 3.098142 3.056701 3.067300 0.000000 5.221699 2.904052 1.524928 3.521755 4.448188 3.620668 0.000000 4.897760 2.466105 1.114119 3.256750 3.153565 4.033124 2.174284 0.000000 5.440274 2.443606 1.116360 3.990496 3.194833 3.279195 2.174328 1.773127 0.000000 2.382760 2.528384 3.250913 1.108419 3.292684 4.033281 3.795127 3.076587 4.256051 0.000000 2.383054 2.522368 3.289617 1.109012 4.031001 3.271097 3.259456 3.638775 4.298351 1.789159 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-0.63853 1.19131 -0.36910 -0.05773 1.19696 0.29106 0.32884 -0.15370 0.54993 -0.00939 -0.35765 -0.36830 0.02584 -0.02185 -0.19151 0.05229 -0.27041 0.33121 0.24985 -0.14941 0.40684 0.93386 -0.30038 0.06979 -0.57519 -0.34320 -0.10077 -0.21072 0.10573 -0.11497 0.37503 -1.23049 -0.58978 -0.20041 -0.12747 -0.03393 -1.47020 0.63241 -0.62603 -1.13417 0.60409 -0.18146 0.28935 1.31195 -0.34757 0.40878 0.05235 0.27574 0.09300 -0.05458 -0.00501 -0.00450 -0.02942 0.03840 -0.02109 -0.09349 -0.12435 -0.03213 0.00579 0.02750 0.10990 0.00074 -0.01857 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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 1.22407 0.97369 1.01224 1.07807 0.92831 1.78409 1.80277 1.80160 0.22888 0.22774 0.22784 0.68559 0.91880 0.90431 0.57612 0.97774 0.94701 0.74953 1.22057 0.89600 1.08520 0.79986 0.24530 1.97551 1.97516 1.97669 0.00999 0.01019 0.00937 0.44293 0.43827 0.45551 0.14744 0.11682 0.11820 1.17419 0.81437 0.69865 0.76984 0.93750 0.87343 0.90124 0.21852 0.13368 0.20495 1.17428 0.81422 0.70567 0.91220 0.74040 0.99580 0.93742 0.09414 0.27908 0.27701 1.17412 0.81442 0.70377 0.82445 0.92325 0.93660 0.91846 0.23878 0.25655 0.23148 1.17411 0.81442 0.70333 0.82831 0.91554 0.91023 0.95423 0.23152 0.22737 0.27239 1.17422 0.81437 0.72342 0.67874 0.91038 0.88659 0.91801 0.20288 0.15938 0.21398 0.50530 0.27162 0.50402 0.27181 0.50419 0.22289 0.50436 0.21925 0.50105 0.24828 0.50459 0.25882 0.50489 0.25954 0.50429 0.25839 0.50117 0.24437 0.50462 0.25905 0.51444 0.26008 0.51407 0.26697 0.51515 0.26965 -2.1768 0.2367 0.3499 2.2174 -66.0622 -59.1662 -59.1418 1.7489 0.3011 -0.8622 -4.6055 2.2905 2.3149 1.7489 0.3011 -0.8622 -55.8036 4.9067 9.7601 -18.3198 10.0574 -0.7942 -14.0819 -0.1754 -0.6546 -0.6282 -1149.7018 -484.9719 -339.5416 48.5068 -3.7945 23.1492 -8.7043 9.1954 0.7104 -281.5302 -244.9260 -138.7969 -3.3856 2.3651 9.4028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123.592 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.149595 0.000000 4.808621 1.928802 0.000000 1.905565 1.930473 3.097341 0.000000 3.683326 1.909778 3.152683 3.120528 0.000000 3.681952 1.909777 3.165061 3.121162 3.147951 0.000000 5.361557 2.939167 1.550717 3.587286 4.556607 3.603983 0.000000 5.039767 2.512544 1.109212 3.266372 3.313056 4.103924 2.192672 0.000000 5.607423 2.499213 1.109452 4.047870 3.291141 3.395669 2.189694 1.769436 0.000000 2.438149 2.570041 3.347651 1.102604 3.336911 4.100873 3.950100 3.136605 4.330764 0.000000 2.435597 2.574289 3.357850 1.102159 4.102640 3.344447 3.342979 3.634329 4.380986 1.799358 0.000000 3.233739 2.517480 4.107198 3.291340 1.104892 3.381263 5.397505 4.298551 4.324375 3.569578 4.313829 0.000000 4.664573 2.526054 3.423556 4.090283 1.105639 3.344561 4.860735 3.698576 3.190002 4.373885 4.987284 1.789363 0.000000 4.077937 2.531182 3.322376 3.360134 1.105585 4.109519 4.795571 3.103568 3.524427 3.204519 4.387506 1.788171 1.788256 0.000000 4.666624 2.525789 3.430537 4.090847 3.348141 1.105682 3.969603 4.421126 3.293547 4.984439 4.379818 3.675660 3.168923 4.355676 0.000000 3.234524 2.515417 4.116160 3.294575 3.373946 1.104850 4.598439 4.950741 4.404132 4.313901 3.582023 3.236237 3.661130 4.391558 1.789392 0.000000 4.068023 2.534565 3.350737 3.358719 4.111713 1.105383 3.282698 4.356579 3.689440 4.386771 3.210208 4.396746 4.357117 4.979469 1.788800 1.786166 0.000000 6.411883 3.919758 2.207608 4.585312 5.358505 4.614209 1.105970 2.542521 2.529364 4.796696 4.333947 6.286099 5.560014 5.473504 4.835464 5.647127 4.280401 0.000000 5.522092 3.145923 2.209269 3.959145 4.864814 3.167956 1.105908 3.120225 2.565991 4.565753 3.616254 5.616771 5.059304 5.322576 3.440730 4.187055 2.615729 1.782494 0.000000 4.964452 3.174746 2.212558 3.171615 4.894224 3.942879 1.106357 2.563840 3.120275 3.461705 2.679414 5.614403 5.408771 5.062949 4.555084 4.785313 3.520334 1.781860 1.784469 0.000000 2.2094342 0.9694746 0.8780948 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= 111 111 111 111 111 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= 2926 NPrTT= 13387 LenC2= 2819 LenP2D= 9217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.71D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -947.070844648956 -947.161808612620 -0.090963963665 -947.359708474845 -0.197899862225 -947.360048182224 -0.000339707379 -947.362524428675 -0.002476246451 -947.362578287677 -0.000053859002 -947.362582216081 -0.000003928403 -947.362670754648 -0.000088538568 -947.362670877071 -0.000000122423 -947.362670867435 0.000000009636 -947.362670892353 -0.000000024918 -947.362670892589 -0.000000000236 -947.362670892596 -0.000000000006 -947.362670892599 -0.000000000003 -947.362670893 14 9.444042659306e+02 -3.167124684498e+03 8.124963570009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21039702. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.56414183e-01 9.31229512e-02 1.37679724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035558893 0.001136546 -0.008948904 -0.004790727 -0.001543841 0.005331156 -0.008209506 0.011114409 0.009472388 -0.026420379 -0.015397130 0.011971415 0.011027040 0.009062538 0.003556981 0.003720974 0.000019584 -0.013366892 -0.006182245 -0.004600028 -0.001591113 -0.000645259 0.000191088 -0.002493973 0.000377921 -0.003227140 0.001688358 -0.000285023 0.000883144 -0.002885353 0.001569360 0.002498930 0.001580068 0.001162269 0.002080485 0.000677653 -0.001895457 0.003115556 -0.001069666 -0.000761638 -0.000441076 0.003867982 -0.001637472 0.003118427 -0.000953969 0.000649895 0.000328410 -0.001675462 -0.001406475 -0.002446024 -0.002449293 -0.005213524 -0.001330372 0.001241614 0.000296768 0.000279028 -0.005426185 0.003084585 -0.004842535 0.001473196 0.035558893 0.007563166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.369699132275 -947.369712488656 -0.000013356381 -947.369712465751 0.000000022905 -947.369712514476 -0.000000048726 -947.369712515500 -0.000000001023 -947.369712515693 -0.000000000194 -947.369712515697 -0.000000000004 -947.369712516 7 9.439557076685e+02 -3.145212344988e+03 8.018025386192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038802. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 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 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 -100.680559 -65.440841 -9.931808 -9.892319 -9.886713 -9.871999 -9.871916 -9.158922 -6.984774 -6.971076 -6.970864 -5.062361 -3.473380 -3.472352 -3.472266 -0.751033 -0.683895 -0.635172 -0.611276 -0.596458 -0.553437 -0.428502 -0.397047 -0.394266 -0.379922 -0.364991 -0.355472 -0.348445 -0.343704 -0.341652 -0.326532 -0.308557 -0.293841 -0.266756 -0.253441 -0.244680 -0.231460 -0.034526 0.057207 0.059475 0.062683 0.085122 0.096655 0.120690 0.137568 0.139124 0.149138 0.154605 0.157541 0.171059 0.175161 0.183978 0.193044 0.202924 0.209779 0.210882 0.242897 0.247176 0.253809 0.258575 0.275284 0.285169 0.311486 0.313327 0.337210 0.353226 0.377410 0.427950 0.439946 0.463240 0.489179 0.495938 0.520357 0.537146 0.582081 0.627822 0.712061 0.745084 0.833181 0.883240 0.888773 0.908687 0.915628 0.942895 1.021218 1.034511 1.041779 1.081602 1.089491 1.106487 1.111681 1.129453 1.158659 1.163698 1.171572 1.186603 1.291605 4.993696 5.023062 5.068838 5.599978 5.907980 5.919976 5.934238 8.673343 22.543373 22.553896 22.598394 22.608583 22.642663 142.959128 217.543644 137.017228 92.155194 15.957397 15.958362 15.958099 15.956135 15.956139 21.398725 20.480167 20.497759 20.498138 13.055830 12.092942 12.093066 12.092915 2.619237 1.342367 1.401093 1.314709 1.846334 1.334736 1.370633 0.940199 0.950398 1.101927 0.965758 1.015265 1.711992 0.979107 1.011721 1.152253 1.086426 1.505900 1.339675 1.406672 2.294948 2.118407 2.281576 1.171884 1.136556 1.261461 1.149842 0.925783 1.541850 0.993968 0.945917 1.165649 0.928554 1.035988 1.203231 1.129051 1.237916 1.140543 1.160823 1.240043 1.215504 1.350584 1.317166 1.385870 1.301370 1.654634 1.784034 1.516290 1.438367 1.392747 1.539773 1.437664 1.615691 1.779663 1.998060 2.067268 2.190351 2.448686 2.299513 2.150327 3.158750 3.186662 3.173831 3.061809 3.010136 2.741425 3.001896 3.028820 3.250036 2.797720 2.734454 2.614043 2.584649 2.900023 2.595553 2.605365 2.620901 2.655215 2.662927 2.587470 2.606959 2.589056 9.680760 9.691947 9.729157 22.164155 16.518878 16.549815 16.558213 34.749249 57.397562 57.404437 57.395541 57.391685 57.379569 369.846772 561.713214 9.439557076685D+02 PT507.300S Wed Mar 7 04:23:50 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Si C C C C C H H H H H H H H H H H H H -0.042675 1.327449 -0.726366 -0.930226 -1.021872 -1.031469 -0.681970 0.223081 0.224170 0.272922 0.276387 0.250664 0.236588 0.235570 0.237321 0.254463 0.236328 0.225482 0.218957 0.215194 0.00000 -9.87200 -9.87192 -9.15892 -6.98477 -6.97108 -6.97086 -5.06236 -3.47338 -3.47235 -3.47227 -0.75103 -0.68389 -0.63517 -0.61128 -0.59646 -0.55344 -0.42850 -0.39705 -0.39427 -0.37992 -0.36499 -0.35547 -0.34844 -0.34370 -0.34165 -0.32653 -0.30856 -0.29384 -0.26676 -0.25344 -0.24468 -0.23146 -0.03453 0.05721 0.05948 0.06268 0.08512 0.09666 0.12069 0.13757 0.13912 0.14914 0.15461 0.15754 0.17106 0.17516 0.18398 0.19304 0.20292 0.20978 0.21088 0.24290 0.24718 0.25381 0.25857 0.27528 0.28517 0.31149 0.31333 0.33721 0.35323 0.37741 0.42795 0.43995 0.46324 0.48918 0.49594 0.52036 0.53715 0.58208 0.62782 0.71206 0.74508 0.83318 0.88324 0.88877 0.90869 0.91563 0.94289 1.02122 1.03451 1.04178 1.08160 1.08949 1.10649 1.11168 1.12945 1.15866 1.16370 1.17157 1.18660 1.29160 4.99370 5.02306 5.06884 5.59998 5.90798 5.91998 5.93424 8.67334 22.54337 22.55390 22.59839 22.60858 22.64266 142.95913 217.54364 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 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 -100.68056 -65.44084 -9.93181 -9.89232 -9.88671 -9.87200 -9.87192 -9.15892 -6.98477 -6.97108 -6.97086 -5.06236 -3.47338 -3.47235 -3.47227 -0.75103 -0.68389 -0.63517 -0.61128 -0.59646 -0.55344 -0.42850 -0.39705 -0.39427 -0.37992 -0.36499 -0.35547 -0.34844 -0.34370 -0.34165 -0.32653 -0.30856 -0.29384 -0.26676 -0.25344 -0.24468 -0.23146 -0.03453 0.05721 0.05948 0.06268 0.08512 0.09666 0.12069 0.13757 0.13912 0.14914 0.15461 0.15754 0.17106 0.17516 0.18398 0.19304 0.20292 0.20978 0.21088 0.24290 0.24718 0.25381 0.25857 0.27528 0.28517 0.31149 0.31333 0.33721 0.35323 0.37741 0.42795 0.43995 0.46324 0.48918 0.49594 0.52036 0.53715 0.58208 0.62782 0.71206 0.74508 0.83318 0.88324 0.88877 0.90869 0.91563 0.94289 1.02122 1.03451 1.04178 1.08160 1.08949 1.10649 1.11168 1.12945 1.15866 1.16370 1.17157 1.18660 1.29160 4.99370 5.02306 5.06884 5.59998 5.90798 5.91998 5.93424 8.67334 22.54337 22.55390 22.59839 22.60858 22.64266 142.95913 217.54364 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.03089 -0.00400 -0.00737 0.00009 -0.01720 0.00245 0.00149 0.00048 -0.00120 0.00424 0.00117 -0.00135 0.00585 0.00010 -0.00084 0.00067 -0.00029 0.00072 -0.00001 0.00016 0.00001 0.00000 -0.00937 -0.00273 -0.00144 -0.00240 0.00274 0.00013 0.00048 -0.00077 -0.00122 0.00077 0.00060 -0.00085 0.00050 -0.00154 0.00132 0.00035 0.00018 -0.00092 -0.00037 0.00228 -0.00065 -0.00126 -0.00123 0.00079 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0.42524 -0.94293 0.93083 0.34625 -0.25742 0.18402 -1.35041 1.07289 -0.77521 0.58356 -0.53242 -0.21714 -0.20456 -0.05877 0.98203 0.92990 -0.48726 0.19828 0.08948 -0.04685 -0.01126 -0.00598 -0.03188 0.02504 0.02786 -0.07885 0.09391 -0.08873 0.00044 0.02491 0.10745 0.00041 -0.01579 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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 0.97396 1.01248 1.07863 0.93389 1.78344 1.80268 1.80113 0.22945 0.22807 0.22821 0.67054 0.91395 0.89442 0.61788 0.99676 0.96042 0.74954 1.22057 0.89622 1.08527 0.80166 0.29209 1.97445 1.97413 1.97560 0.01055 0.01070 0.00992 0.43427 0.42977 0.44694 0.14000 0.12055 0.13126 1.17424 0.81439 0.69911 0.77760 0.91637 0.87280 0.89875 0.22482 0.14473 0.20009 1.17443 0.81417 0.71192 0.91545 0.69256 0.98502 0.92840 0.12561 0.27650 0.25352 1.17416 0.81445 0.70315 0.83138 0.91909 0.92249 0.91140 0.24237 0.25906 0.23142 1.17416 0.81446 0.70269 0.83498 0.91406 0.90580 0.93368 0.23589 0.22626 0.27879 1.17426 0.81440 0.72257 0.68879 0.90430 0.87932 0.91056 0.20396 0.16224 0.20904 0.50708 0.26859 0.50641 0.26513 0.50618 0.22264 0.50655 0.21827 0.50092 0.24476 0.50269 0.26451 0.50289 0.26486 0.50261 0.26472 0.50111 0.24282 0.50306 0.26244 0.51112 0.26486 0.51095 0.26937 0.51160 0.27692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Si C C C C C H H H H H H H H H H H H H -0.093789 1.296523 -0.722901 -0.877588 -1.008994 -1.020759 -0.669433 0.224331 0.228452 0.271186 0.275181 0.254323 0.232801 0.232255 0.232671 0.256069 0.234499 0.224017 0.219679 0.211478 0.00000 -9.87741639e-01 1.36246480e-01 1.95549356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5106 0.3463 0.4970 2.5826 -66.8647 -59.1667 -59.1143 2.1770 0.3712 -0.9340 -5.1495 2.5486 2.6009 2.1770 0.3712 -0.9340 -62.4638 6.2672 9.5452 -19.8784 11.6867 -0.7989 -14.7881 0.4452 -0.4748 -0.7334 -1217.9699 -501.8526 -348.7139 59.5605 -7.2544 31.0577 -12.0305 7.3236 -3.6974 -295.7743 -257.2586 -143.8319 -4.7109 1.5792 11.5527 0 -947.3697125 8.342E-9 1.079E-5 -3.8285303,1.894788,1.9337423,1.6185324,0.2759823,-0.694403 C01 [X(C5H13Cl1Si1)] -0.9877416 0.1362465 0.1955494 @ -0.000005051 0.000010954 0.000007688 0.000018007 -0.000006721 -0.000002754 0.000001195 0.000025457 0.000023206 -0.000012069 -0.000000841 -0.000007449 0.000016148 -0.000001118 0.000003205 -0.000007475 0.000014708 -0.000007047 0.000012445 -0.000021195 -0.000009285 0.000000244 -0.000001301 -0.000002641 -0.000011331 -0.000017448 -0.000008161 0.000002435 0.000003083 0.000002728 0.000007930 0.000003593 -0.000000799 -0.000010186 0.000011640 0.000010573 -0.000016065 -0.000000341 -0.000004504 -0.000016828 0.000003443 0.000002273 -0.000017248 -0.000008978 0.000003968 0.000001316 0.000023835 0.000005549 0.000024889 -0.000009168 0.000000577 0.000003967 -0.000013697 -0.000009049 0.000004749 -0.000009715 -0.000006106 0.000002928 -0.000006189 -0.000001971 123.592 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262824 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H13ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.592 0 1 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11498.inp" -scrdir="/scratch/" chk=000262824-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 000262824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 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| 0.000328 0.000078 0.032459 0.010190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.038464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 452.0843931216 112 244 112 37 37 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 0 123.592 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.149595 0.000000 4.808621 1.928803 0.000000 1.905565 1.930473 3.097341 0.000000 3.683325 1.909777 3.152683 3.120527 0.000000 3.681952 1.909777 3.165061 3.121163 3.147952 0.000000 5.361557 2.939167 1.550717 3.587286 4.556606 3.603983 0.000000 5.039766 2.512544 1.109212 3.266372 3.313056 4.103925 2.192672 0.000000 5.607423 2.499214 1.109452 4.047870 3.291141 3.395669 2.189694 1.769437 0.000000 2.438149 2.570041 3.347651 1.102603 3.336911 4.100873 3.950099 3.136605 4.330764 0.000000 2.435597 2.574288 3.357850 1.102159 4.102640 3.344447 3.342978 3.634329 4.380986 1.799359 0.000000 3.233739 2.517479 4.107198 3.291339 1.104892 3.381263 5.397505 4.298551 4.324374 3.569578 4.313829 0.000000 4.664573 2.526054 3.423557 4.090283 1.105640 3.344562 4.860735 3.698576 3.190002 4.373885 4.987284 1.789363 0.000000 4.077937 2.531182 3.322376 3.360134 1.105585 4.109519 4.795571 3.103568 3.524427 3.204519 4.387506 1.788171 1.788255 0.000000 4.666623 2.525788 3.430537 4.090846 3.348141 1.105682 3.969603 4.421126 3.293547 4.984438 4.379817 3.675659 3.168923 4.355675 0.000000 3.234524 2.515417 4.116160 3.294575 3.373946 1.104850 4.598438 4.950740 4.404131 4.313901 3.582023 3.236236 3.661130 4.391558 1.789392 0.000000 4.068023 2.534564 3.350738 3.358719 4.111713 1.105383 3.282698 4.356579 3.689440 4.386771 3.210207 4.396745 4.357118 4.979469 1.788800 1.786165 0.000000 6.411883 3.919758 2.207607 4.585312 5.358505 4.614209 1.105971 2.542522 2.529364 4.796696 4.333947 6.286099 5.560014 5.473504 4.835464 5.647126 4.280401 0.000000 5.522092 3.145923 2.209270 3.959145 4.864814 3.167956 1.105909 3.120226 2.565991 4.565753 3.616253 5.616771 5.059305 5.322576 3.440730 4.187055 2.615729 1.782495 0.000000 4.964452 3.174746 2.212558 3.171615 4.894224 3.942879 1.106356 2.563840 3.120275 3.461706 2.679414 5.614402 5.408771 5.062949 4.555084 4.785312 3.520334 1.781859 1.784470 0.000000 C5H13ClSi 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 0 123.592 AuxInfo=1/0/N:7,5,6,3,4,1,2/E:(2,3)/rA:20ClSiCCCCCHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 2.2094342 0.9694746 0.8780950 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= 2926 NPrTT= 13387 LenC2= 2819 LenP2D= 9217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.71D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -947.089653534718 -947.173461372338 -0.083807837620 -947.365742466051 -0.192281093713 -947.364979317389 0.000763148662 -947.369291101411 -0.004311784023 -947.369676872786 -0.000385771375 -947.369683291778 -0.000006418992 -947.369694494260 -0.000011202482 -947.369694630175 -0.000000135915 -947.369694611051 0.000000019124 -947.369694655984 -0.000000044933 -947.369694656940 -0.000000000956 -947.369694657020 -0.000000000080 -947.369694657033 -0.000000000014 -947.369694657 14 9.439557957093e+02 -3.145212507749e+03 8.018026242611e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21038990. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21032276. 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= 6328 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= 4.40D-15 1.59D-09 XBig12= 1.10D+02 4.93D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.40D-15 1.59D-09 XBig12= 1.01D+01 9.10D-01. 60 vectors produced by pass 2 Test12= 4.40D-15 1.59D-09 XBig12= 1.11D-01 4.61D-02. 60 vectors produced by pass 3 Test12= 4.40D-15 1.59D-09 XBig12= 3.87D-05 7.15D-04. 25 vectors produced by pass 4 Test12= 4.40D-15 1.59D-09 XBig12= 3.81D-09 9.75D-06. 3 vectors produced by pass 5 Test12= 4.40D-15 1.59D-09 XBig12= 2.01D-13 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.847 -3.826 80.747 -3.322 -0.061 78.115 159.444 -5.003 122.018 -9.878 1.975 123.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.900S Wed Mar 7 04:26:11 2018 -100.68055 -65.44085 -9.93180 -9.89233 -9.88671 -9.87200 -9.87192 -9.15891 -6.98476 -6.97107 -6.97085 -5.06237 -3.47338 -3.47236 -3.47227 -0.75103 -0.68390 -0.63517 -0.61128 -0.59645 -0.55344 -0.42850 -0.39705 -0.39427 -0.37992 -0.36499 -0.35548 -0.34844 -0.34371 -0.34165 -0.32653 -0.30856 -0.29384 -0.26676 -0.25344 -0.24468 -0.23145 -0.03451 0.05722 0.05951 0.06268 0.08512 0.09665 0.12069 0.13758 0.13912 0.14914 0.15460 0.15754 0.17106 0.17517 0.18398 0.19304 0.20292 0.20978 0.21088 0.24290 0.24718 0.25381 0.25859 0.27528 0.28517 0.31148 0.31334 0.33721 0.35323 0.37741 0.42795 0.43993 0.46325 0.48917 0.49596 0.52038 0.53715 0.58210 0.62787 0.71210 0.74504 0.83317 0.88324 0.88874 0.90868 0.91563 0.94290 1.02122 1.03451 1.04178 1.08160 1.08949 1.10649 1.11169 1.12946 1.15866 1.16369 1.17158 1.18662 1.29161 4.99369 5.02306 5.06883 5.59997 5.90801 5.91998 5.93424 8.67335 22.54337 22.55390 22.59839 22.60858 22.64266 142.95912 217.54365 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 Si C C C C C H H H H H H H H H H H H H -0.093807 1.296926 -0.722965 -0.877656 -1.008977 -1.020914 -0.669557 0.224308 0.228451 0.271186 0.275162 0.254314 0.232776 0.232259 0.232680 0.256080 0.234502 0.224039 0.219700 0.211494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Si C C C C C -0.093807 1.296926 -0.270206 -0.331309 -0.289628 -0.297652 -0.014323 0.00000 9.99138950e-01 2.95152705e-02 -1.83497368e-01 1.00847151e+02 -3.82561789e+00 8.07470678e+01 -3.32239494e+00 -6.12124102e-02 7.81154097e+01 -15.8578 -6.6760 -0.0027 -0.0015 -0.0013 13.8553 43.7062 55.7347 105.1294 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 43.4452 55.6438 105.1153 112.1755 122.6019 140.7092 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