Gaussian 09 GINC-KIMIK2020 CBGUSER 000262839 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 183.06639999999993 0 1 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000262839.chk nprocshared=4 mem=7GB #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 000262839 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 35 35 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 6 7 4 6 7 8 5 11 12 9 13 14 15 16 17 18 19 20 21 10 22 23 24 25 26 1.798 1.7981 1.8726 1.888 1.8903 1.8566 1.532 1.1183 1.114 1.5394 1.1095 1.1088 1.1123 1.1086 1.1124 1.1081 1.1001 1.1041 1.1022 1.527 1.1075 1.107 1.0957 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 9 9 13 1 1 1 3 3 15 2 2 2 3 3 17 3 3 3 19 19 20 5 5 5 10 10 22 9 9 9 24 24 25 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 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 7 8 8 5 11 12 11 12 12 9 13 14 13 14 14 3 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 110.8508 106.6785 113.0227 107.2726 108.5394 110.3229 115.5779 106.8482 108.5208 109.7438 109.9859 105.6667 111.0591 110.5617 110.6922 109.0874 109.2151 106.0865 109.9074 107.7251 107.8291 110.9885 112.6861 107.5194 109.478 107.659 107.7454 111.0522 113.1621 107.5412 112.2993 110.6829 111.0582 107.925 107.4685 107.1919 111.6964 109.7451 109.8755 109.743 109.783 105.8291 111.6671 111.1622 111.5855 107.4202 107.4225 107.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 22 22 22 23 23 23 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 11 12 5 11 12 5 11 12 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 9 13 14 9 13 14 9 13 14 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 67.4717 -54.9582 -168.4747 -176.0541 61.516 -52.0006 -54.6376 -177.0675 69.416 52.3683 171.4293 -67.9185 -63.7388 55.3222 175.9745 177.0587 -63.8804 56.7719 175.6789 -65.5759 55.4838 -65.4869 53.2583 174.3179 52.5629 171.3081 -67.6323 67.5534 -171.7564 -52.8158 -55.8422 64.848 -176.2114 -173.111 -52.4208 66.5198 -179.261 -58.0164 59.2439 -58.3844 62.8602 -179.8795 57.4537 178.6983 -64.0414 -179.831 58.2255 -57.7462 58.063 -63.8805 -179.8522 -57.4751 -179.4186 64.6097 60.1541 -179.8971 -60.0882 -177.9012 -57.9523 61.8565 -61.9839 57.9649 177.7738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25008 LenC2= 4984 LenP2D= 15479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00208 0.00303 0.00329 0.00409 0.00915 0.00941 0.03456 0.03529 0.03647 0.03853 0.04777 0.04816 0.04871 0.05051 0.05388 0.05503 0.05553 0.05690 0.05835 0.05941 0.06060 0.06155 0.06235 0.08310 0.08387 0.08700 0.10302 0.12012 0.12228 0.12345 0.12805 0.15148 0.15480 0.15834 0.15990 0.15999 0.16003 0.16038 0.16063 0.16208 0.16328 0.19435 0.20197 0.20348 0.21301 0.21811 0.22050 0.22155 0.22283 0.22595 0.24380 0.26260 0.28850 0.29412 0.31069 0.31755 0.32209 0.32352 0.32383 0.32663 0.32743 0.32773 0.32849 0.32904 0.33060 0.33284 0.33439 0.33820 0.34152 0.34236 0.34532 RFO step: Lambda=-3.95515708D-08. 1 2 3 0.00461503 0.00001115 0.00000000 0.00000902 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.59817 3.59799 3.62519 3.63336 3.63348 3.60742 2.93250 2.09501 2.09773 2.92470 2.09579 2.09827 2.08199 2.08192 2.08224 2.08235 2.08861 2.08695 2.08924 2.91739 2.09541 2.09600 2.09125 2.08891 2.09058 1.92546 1.89740 1.95998 1.86375 1.89108 1.92383 1.99292 1.89378 1.89216 1.90759 1.91460 1.85790 1.96781 1.91174 1.92400 1.89731 1.89821 1.86154 1.91449 1.83990 1.84032 1.96056 1.98273 1.91650 1.92061 1.83854 1.83982 1.95738 1.98155 1.91686 1.94497 1.92969 1.93087 1.89120 1.88321 1.88190 1.96964 1.90057 1.90426 1.91392 1.91542 1.85653 1.93933 1.94454 1.93691 1.88043 1.87909 1.88077 0.92388 -1.20827 3.06388 2.96209 0.82993 -1.18110 -1.18761 2.96342 0.95238 0.91913 2.95927 -1.13531 -1.13988 0.90026 3.08887 3.07125 -1.17180 1.01681 3.09210 -1.15066 1.03487 -1.11376 0.92667 3.11220 0.93684 2.97727 -1.12039 1.08979 -3.08893 -1.00537 -1.04136 1.06311 -3.13652 -3.07498 -0.97051 1.11305 3.10263 -1.06549 0.97767 -1.05598 1.05908 3.10224 0.97491 3.08998 -1.15005 3.11955 0.99001 -1.02955 0.99629 -1.13325 3.13038 -1.02416 3.12949 1.10994 1.04134 3.13841 -1.04892 -3.11983 -1.02276 1.07309 -1.08648 1.01059 3.10645 -0.00001 -0.00001 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 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -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 0.00001 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 -0.00012 -0.00014 -0.00004 0.00015 0.00008 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00026 0.00021 -0.00003 -0.00024 0.00016 0.00015 -0.00001 -0.00018 0.00023 -0.00008 -0.00002 0.00007 -0.00008 0.00018 -0.00013 -0.00004 0.00011 -0.00003 -0.00006 0.00016 -0.00005 -0.00006 0.00004 -0.00003 0.00003 0.00002 0.00011 -0.00021 0.00006 0.00001 0.00002 0.00007 -0.00004 -0.00003 -0.00002 0.00000 0.00007 -0.00001 -0.00004 0.00001 -0.00008 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00561 0.00585 0.00575 0.00530 0.00554 0.00543 0.00561 0.00585 0.00575 0.00048 0.00060 0.00056 0.00051 0.00063 0.00058 0.00038 0.00051 0.00046 -0.00050 -0.00059 -0.00071 -0.00083 -0.00092 -0.00103 -0.00070 -0.00079 -0.00090 0.00004 0.00006 0.00008 0.00027 0.00029 0.00031 0.00039 0.00041 0.00043 0.00160 0.00162 0.00161 0.00130 0.00132 0.00131 0.00132 0.00134 0.00133 0.00118 0.00112 0.00110 0.00103 0.00098 0.00096 0.00103 0.00098 0.00096 -0.00008 -0.00006 -0.00009 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00004 0.00006 0.00001 0.00002 0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00014 0.00009 0.00003 -0.00002 0.00016 -0.00013 -0.00012 -0.00005 0.00014 0.00011 -0.00008 0.00001 0.00000 -0.00002 0.00006 -0.00005 -0.00004 0.00004 -0.00002 -0.00009 0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00002 -0.00014 0.00006 0.00004 -0.00001 -0.00005 -0.00005 0.00000 0.00001 0.00006 0.00003 -0.00007 -0.00001 0.00008 0.00001 0.00000 -0.00001 0.00008 0.00007 0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00006 -0.00012 -0.00017 -0.00028 -0.00021 -0.00020 -0.00030 -0.00024 -0.00012 -0.00022 -0.00016 0.00026 0.00025 0.00030 0.00013 0.00013 0.00018 0.00024 0.00024 0.00029 -0.00110 -0.00099 -0.00108 -0.00106 -0.00094 -0.00103 -0.00105 -0.00094 -0.00103 0.00040 0.00034 0.00041 0.00033 0.00027 0.00034 0.00037 0.00030 0.00037 0.00009 0.00014 0.00013 0.00014 0.00019 0.00018 0.00014 0.00019 0.00019 -0.00002 -0.00006 -0.00002 -0.00010 -0.00014 -0.00011 -0.00003 -0.00007 -0.00003 -0.00012 -0.00013 0.00000 0.00021 0.00008 0.00003 0.00006 -0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00039 0.00030 0.00000 -0.00026 0.00032 0.00002 -0.00012 -0.00023 0.00037 0.00002 -0.00010 0.00008 -0.00007 0.00016 -0.00007 -0.00009 0.00007 0.00000 -0.00008 0.00007 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00010 -0.00020 0.00005 0.00005 0.00006 0.00009 -0.00019 0.00003 0.00002 0.00000 0.00002 -0.00006 -0.00003 0.00002 -0.00002 0.00007 -0.00006 -0.00003 0.00006 0.00003 0.00002 -0.00001 0.00569 0.00592 0.00575 0.00533 0.00556 0.00539 0.00557 0.00579 0.00563 0.00031 0.00033 0.00035 0.00031 0.00033 0.00035 0.00026 0.00028 0.00030 -0.00025 -0.00034 -0.00040 -0.00070 -0.00079 -0.00085 -0.00046 -0.00056 -0.00062 -0.00106 -0.00093 -0.00100 -0.00079 -0.00065 -0.00072 -0.00067 -0.00053 -0.00060 0.00200 0.00196 0.00202 0.00164 0.00159 0.00165 0.00169 0.00164 0.00170 0.00126 0.00126 0.00123 0.00117 0.00117 0.00114 0.00117 0.00117 0.00114 -0.00009 -0.00012 -0.00011 -0.00013 -0.00016 -0.00015 -0.00005 -0.00008 -0.00007 3.59805 3.59786 3.62519 3.63357 3.63357 3.60744 2.93256 2.09501 2.09770 2.92473 2.09583 2.09823 2.08199 2.08192 2.08224 2.08234 2.08860 2.08693 2.08926 2.91742 2.09538 2.09600 2.09125 2.08891 2.09060 1.92507 1.89770 1.95997 1.86348 1.89140 1.92385 1.99280 1.89355 1.89253 1.90761 1.91450 1.85798 1.96773 1.91190 1.92393 1.89722 1.89828 1.86155 1.91441 1.83997 1.84032 1.96054 1.98277 1.91650 1.92061 1.83856 1.83991 1.95718 1.98160 1.91691 1.94503 1.92978 1.93068 1.89123 1.88322 1.88190 1.96967 1.90051 1.90423 1.91394 1.91540 1.85659 1.93927 1.94451 1.93696 1.88045 1.87910 1.88076 0.92958 -1.20235 3.06963 2.96742 0.83549 -1.17571 -1.18205 2.96921 0.95801 0.91944 2.95959 -1.13496 -1.13957 0.90059 3.08922 3.07151 -1.17152 1.01711 3.09186 -1.15100 1.03447 -1.11445 0.92588 3.11135 0.93638 2.97671 -1.12100 1.08872 -3.08986 -1.00637 -1.04215 1.06245 -3.13724 -3.07564 -0.97104 1.11245 3.10463 -1.06353 0.97969 -1.05435 1.06067 3.10389 0.97660 3.09162 -1.14835 3.12081 0.99127 -1.02831 0.99746 -1.13209 3.13152 -1.02298 3.13066 1.11108 1.04125 3.13829 -1.04903 -3.11997 -1.02293 1.07294 -1.08653 1.01051 3.10638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.017495 0.004615 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.891253e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 6 7 4 6 7 8 5 11 12 9 13 14 15 16 17 18 19 20 21 10 22 23 24 25 26 1.9041 1.904 1.9184 1.9227 1.9228 1.909 1.5518 1.1086 1.1101 1.5477 1.109 1.1104 1.1017 1.1017 1.1019 1.1019 1.1052 1.1044 1.1056 1.5438 1.1088 1.1092 1.1066 1.1054 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 9 9 13 1 1 1 3 3 15 2 2 2 3 3 17 3 3 3 19 19 20 5 5 5 10 10 22 9 9 9 24 24 25 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 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 7 8 8 5 11 12 11 12 12 9 13 14 13 14 14 3 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 110.3207 108.7132 112.2983 106.7848 108.3511 110.2274 114.186 108.5055 108.413 109.2969 109.6983 106.4498 112.7469 109.5348 110.2372 108.7079 108.7594 106.6584 109.6919 105.4188 105.4427 112.3317 113.602 109.8074 110.0429 105.3404 105.4137 112.1499 113.5344 109.828 111.4387 110.5633 110.6307 108.358 107.8997 107.8251 112.8522 108.8946 109.1063 109.6595 109.7453 106.3712 111.1156 111.4138 110.9767 107.7406 107.6637 107.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 22 22 22 23 23 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 11 12 5 11 12 5 11 12 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 9 13 14 9 13 14 9 13 14 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 52.9347 -69.2289 175.5474 169.7151 47.5516 -67.6721 -68.0451 169.7913 54.5676 52.6623 169.5534 -65.0483 -65.3102 51.5809 176.9792 175.9695 -67.1394 58.2589 177.1644 -65.9279 59.2937 -63.8135 53.0942 178.3158 53.6771 170.5849 -64.1935 62.4401 -176.9826 -57.6037 -59.6658 60.9115 -179.7096 -176.1833 -55.6061 63.7729 177.7676 -61.048 56.0163 -60.5034 60.681 177.7453 55.8582 177.0426 -65.8931 178.7369 56.7231 -58.9886 57.0832 -64.9306 179.3576 -58.6798 179.3065 63.5947 59.6646 179.8177 -60.0986 -178.7531 -58.6001 61.4836 -62.2505 57.9025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.06639999999993 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.396398 0.000000 3.018131 3.012200 0.000000 3.512256 4.617483 1.872628 0.000000 4.197170 5.869188 2.886365 1.532031 0.000000 1.798038 3.590714 1.887966 3.096441 3.665107 0.000000 3.576092 1.798148 1.890299 3.018581 4.432448 3.042523 0.000000 4.631649 3.484706 1.856642 3.110204 3.567225 3.039834 3.075419 0.000000 5.199845 7.139608 4.259443 2.532145 1.539399 5.040896 5.539851 5.005673 0.000000 6.227867 8.400295 5.423814 3.893600 2.537628 5.979385 6.902557 5.881391 1.527013 0.000000 3.013694 4.857898 2.443590 1.118261 2.180625 3.212404 3.174805 4.032532 2.766300 4.188457 0.000000 4.458839 4.780730 2.464350 1.113997 2.180541 4.035094 3.115593 3.388860 2.760871 4.184137 1.778848 0.000000 3.713857 6.065462 3.086637 2.184507 1.109493 3.243461 4.778558 3.838688 2.172040 2.761036 2.544990 3.106601 0.000000 4.953238 6.001027 3.098788 2.185616 1.108766 4.050505 4.739663 3.148203 2.173155 2.758078 3.108755 2.555828 1.772588 0.000000 2.384942 3.161905 2.511174 4.056450 4.705831 1.112304 3.211332 3.292862 6.120982 7.048402 4.197711 4.886420 4.308008 4.971665 0.000000 2.383791 4.566259 2.531359 3.414021 3.498429 1.108572 4.032812 3.258155 4.882431 5.562412 3.640685 4.439979 2.820504 3.783854 1.791238 0.000000 3.129738 2.384177 2.514226 3.278628 4.739913 3.195911 1.112391 4.036716 5.694585 7.109993 3.038064 3.471332 4.992017 5.267899 3.412285 4.253137 0.000000 4.546833 2.382395 2.539465 3.222557 4.669254 4.034422 1.108096 3.397933 5.606915 7.017432 3.472611 2.919098 5.237805 4.891867 4.271172 4.946835 1.791173 0.000000 4.895982 4.464539 2.491472 3.421333 3.394425 3.233594 4.043401 1.100118 4.849163 5.462123 4.382991 3.852425 3.493117 2.786489 3.574239 3.064756 4.909575 4.425819 0.000000 4.953788 3.022340 2.472703 4.054070 4.618749 3.286975 3.225529 1.104118 6.081694 6.956403 4.864253 4.331021 4.784172 4.232904 3.156621 3.599764 4.221350 3.631005 1.782417 0.000000 5.457800 3.883417 2.476428 3.285752 3.764441 4.009498 3.348258 1.102237 5.018091 5.917103 4.301434 3.199965 4.305499 3.202364 4.316939 4.268426 4.381887 3.302637 1.775720 1.775789 0.000000 4.878596 7.292863 4.534310 2.762727 2.179040 5.110666 5.622333 5.617617 1.107489 2.168144 2.529113 3.082889 2.530891 3.091398 6.212943 5.041199 5.557498 5.749192 5.561618 6.641886 5.725893 0.000000 5.873494 7.237867 4.542253 2.760720 2.180320 5.656900 5.586271 5.174180 1.106961 2.168261 3.089181 2.523100 3.091584 2.539018 6.690157 5.638232 5.801527 5.432526 5.152866 6.260027 4.954314 1.766549 0.000000 6.791576 8.529378 5.578378 4.225658 2.808262 6.262443 7.136393 5.681165 2.183526 1.095689 4.763056 4.417739 3.127925 2.574058 7.269049 5.787858 7.501430 7.197043 5.154205 6.750495 5.617553 3.092087 2.538519 0.000000 7.038508 9.292485 6.361196 4.703147 3.495974 6.953281 7.715686 6.888808 2.177285 1.095761 4.863862 4.858640 3.769449 3.768778 8.040539 6.579355 7.852001 7.753853 6.517664 7.976013 6.850869 2.505037 2.505468 1.766380 0.000000 5.951326 8.575171 5.571148 4.225884 2.806663 5.773294 7.163529 6.087481 2.182771 1.096029 4.419063 4.758454 2.574984 3.120147 6.831958 5.207905 7.313043 7.437734 5.562939 7.105769 6.308129 2.536350 3.091568 1.766623 1.765896 0.000000 1.1123433 0.4001480 0.3345044 -9.89724 -9.89000 -9.88238 -9.87790 -9.87651 -9.17196 -9.17035 -6.99754 -6.99589 -6.98384 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5.07042 5.09777 5.63973 5.89241 5.90815 5.91104 5.91380 5.93271 5.93470 8.67591 8.72237 22.51479 22.55480 22.56941 22.60768 22.61252 22.66021 22.68075 143.01468 217.55758 217.60124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69185 -100.69016 -65.44086 -9.93018 -9.92860 -9.89724 -9.89000 -9.88238 -9.87790 -9.87651 -9.17196 -9.17035 -6.99754 -6.99589 -6.98384 -6.98360 -6.98226 -6.98198 -5.06623 -3.47676 -3.47637 -3.47577 -0.78734 -0.78012 -0.72383 -0.66279 -0.63798 -0.60327 -0.59442 -0.56360 -0.52130 -0.44466 -0.42384 -0.41048 -0.40136 -0.38584 -0.38041 -0.37911 -0.37130 -0.36239 -0.35824 -0.34814 -0.32743 -0.31991 -0.30762 -0.29820 -0.29337 -0.28127 -0.26196 -0.25498 -0.24972 -0.23841 -0.23310 -0.00950 -0.00253 0.05191 0.05745 0.05965 0.08767 0.10430 0.11839 0.12252 0.12693 0.13551 0.13898 0.14376 0.15776 0.16315 0.16996 0.17406 0.17951 0.18226 0.19159 0.19638 0.19760 0.20998 0.22711 0.23221 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97371 1.01221 1.07884 0.92758 1.80305 1.79102 1.79435 0.22772 0.22852 0.22808 0.92271 0.77118 0.81574 0.97695 0.73534 0.78027 0.74381 1.22407 0.97372 1.01215 1.07866 0.92764 1.78681 1.80289 1.79878 0.22875 0.22773 0.22782 0.71893 0.92074 0.87076 0.63870 0.97341 0.88107 0.74954 1.22055 0.89638 1.08439 0.80068 0.24313 1.97566 1.97517 1.97611 0.00978 0.01022 0.00953 0.44767 0.43634 0.45216 0.12479 0.11492 0.13525 1.17419 0.81430 0.69698 0.79850 0.91008 0.90495 0.89984 0.15417 0.24249 0.21356 1.17430 0.81424 0.72335 0.61363 0.85441 0.91785 0.88151 0.02315 0.18131 0.13875 1.17426 0.81420 0.70514 0.91252 0.95923 0.84791 0.87063 0.29878 0.15983 0.17579 1.17427 0.81420 0.70546 0.91205 0.78220 0.95392 0.94013 0.11299 0.29363 0.22594 1.17410 0.81441 0.70320 0.83110 0.91929 0.93213 0.93037 0.23204 0.24941 0.25077 1.17430 0.81425 0.72557 0.60089 0.85692 0.91881 0.88124 0.04215 0.19410 0.13517 1.17422 0.81434 0.72623 0.67393 0.89289 0.92220 0.90516 0.17140 0.22978 0.19771 0.50088 0.25807 0.50455 0.27021 0.51382 0.28408 0.51430 0.28782 0.50025 0.20718 0.50346 0.21908 0.50025 0.21053 0.50377 0.21879 0.50377 0.25499 0.50040 0.23931 0.50245 0.25678 0.51411 0.28563 0.51475 0.29127 0.51511 0.27317 0.51526 0.26336 0.51481 0.27116 -2.2328 1.5272 0.4575 2.7436 -94.4887 -89.4821 -80.8911 -0.2606 1.2579 -1.6408 -6.2014 -1.1948 7.3962 -0.2606 1.2579 -1.6408 -131.5936 36.6943 1.1393 -39.8260 -1.4940 5.7156 -25.6940 3.6876 -2.7598 -1.0530 -3393.6181 -989.1197 -414.3361 -59.9192 68.7806 -10.0093 -9.3144 6.6084 -15.0557 -710.3172 -596.6282 -220.5123 1.0410 0.0413 -10.8041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.06639999999993 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555668 0.000000 3.128805 3.135513 0.000000 3.601968 4.813887 1.918369 0.000000 4.016180 6.038702 2.920203 1.551813 0.000000 1.904068 3.671786 1.922693 3.152569 3.543785 0.000000 3.684714 1.903973 1.922757 3.121528 4.522041 3.086890 0.000000 4.795437 3.616557 1.908963 3.178567 3.741948 3.106770 3.143125 0.000000 5.128287 7.370451 4.325809 2.580846 1.547686 5.005175 5.695612 5.127933 0.000000 5.991294 8.613436 5.493919 3.961109 2.575757 5.850257 7.050875 6.077239 1.543815 0.000000 3.253554 5.001409 2.501852 1.108633 2.185004 3.412222 3.189487 4.104513 2.827488 4.253831 0.000000 4.640843 5.084419 2.501537 1.110072 2.191271 4.095249 3.361057 3.321422 2.797808 4.250079 1.777164 0.000000 3.343873 6.137593 3.117789 2.188391 1.109045 3.085533 4.756085 4.125839 2.174027 2.787101 2.521079 3.105144 0.000000 4.679880 6.178995 3.085149 2.198424 1.110359 3.775634 4.863183 3.292886 2.175671 2.801053 3.107914 2.573831 1.780139 0.000000 2.440246 3.212611 2.553501 4.114126 4.611632 1.101743 3.238185 3.397666 6.092910 6.928792 4.358652 4.964189 4.173745 4.748536 0.000000 2.440567 4.652041 2.570351 3.450228 3.344349 1.101704 4.079258 3.341795 4.794510 5.371042 3.849173 4.426447 2.706003 3.409952 1.802832 0.000000 3.236635 2.439113 2.551215 3.399167 4.787957 3.247414 1.101873 4.104411 5.847561 7.215553 3.099348 3.783911 4.877785 5.336931 3.418643 4.300116 0.000000 4.669323 2.440212 2.569685 3.364099 4.862236 4.079407 1.101933 3.433767 5.866738 7.303819 3.467409 3.235391 5.309945 5.163650 4.289241 4.998258 1.803353 0.000000 5.061213 4.612503 2.531410 3.430102 3.509661 3.317927 4.109036 1.105243 4.876991 5.577239 4.449081 3.658031 3.831904 2.798858 3.718716 3.177367 4.979281 4.457525 0.000000 5.097717 3.160637 2.518875 4.127228 4.744742 3.314740 3.314812 1.104365 6.181577 7.101255 4.946241 4.322324 4.990005 4.315162 3.235506 3.630737 4.297168 3.686392 1.791659 0.000000 5.614912 3.979757 2.520652 3.378174 4.066527 4.075479 3.384785 1.105578 5.249770 6.282113 4.330631 3.144534 4.690432 3.588133 4.404722 4.363936 4.420792 3.310635 1.787454 1.785897 0.000000 4.914048 7.492753 4.612683 2.790181 2.176311 5.192086 5.724270 5.744073 1.108842 2.182826 2.581416 3.086495 2.527640 3.088171 6.280811 5.115132 5.672352 5.907411 5.641318 6.756154 5.893554 0.000000 5.908718 7.540173 4.601451 2.811572 2.179297 5.633924 5.828741 5.187631 1.109155 2.184165 3.170624 2.571506 3.088754 2.523244 6.681474 5.520194 6.086363 5.794392 5.002620 6.283189 5.072821 1.775686 0.000000 6.483439 8.751546 5.622839 4.293497 2.842911 6.028267 7.312611 5.852889 2.199766 1.106644 4.825835 4.496640 3.147167 2.614870 7.055529 5.444873 7.626607 7.546242 5.200095 6.862378 6.024979 3.110180 2.553701 0.000000 6.878162 9.535893 6.446021 4.777646 3.538801 6.878439 7.891472 7.058859 2.202591 1.105405 4.946814 4.927936 3.805279 3.814201 7.968034 6.442115 8.006190 8.061855 6.592984 8.108575 7.170291 2.532616 2.529699 1.786638 0.000000 5.590602 8.713424 5.635580 4.280131 2.844022 5.621313 7.230453 6.359039 2.197740 1.106289 4.457606 4.810426 2.601820 3.172039 6.681613 5.039656 7.299139 7.633884 5.827076 7.305902 6.737877 2.544996 3.109576 1.786475 1.786571 0.000000 1.1034087 0.3836176 0.3215095 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= 149 149 149 149 149 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25008 LenC2= 4959 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.51D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1484.92096847277 -1485.01018737744 -0.089218904668 -1485.23350639549 -0.223319018048 -1485.23621621459 -0.002709819101 -1485.23850114959 -0.002284935005 -1485.23855571671 -0.000054567118 -1485.23856380440 -0.000008087690 -1485.23873063229 -0.000166827885 -1485.23873088400 -0.000000251716 -1485.23873085952 0.000000024486 -1485.23873093558 -0.000000076064 -1485.23873093652 -0.000000000944 -1485.23873093662 -0.000000000095 -1485.23873093662 0.000000000005 -1485.23873094 14 1.480697965125e+03 -5.170317764365e+03 1.376971223205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.78453592e-01 6.00865010e-01 1.79996467e-01 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 17 17 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002312406 -0.030052309 -0.021598728 0.035831253 0.004418409 0.013600127 -0.001873086 0.000304404 -0.004336170 -0.001550550 -0.003590744 -0.012801260 -0.003057686 -0.000316546 -0.000856995 0.008278407 0.014159233 0.030498631 -0.019911783 -0.005419737 -0.025530317 0.003255637 0.012739050 0.009860806 -0.000595693 -0.000734909 0.000533553 -0.005508723 -0.000557463 -0.001577093 -0.002030006 0.004161415 0.002562414 -0.000697965 -0.001589955 0.001581137 -0.000088150 -0.000658894 -0.000527596 -0.000078128 0.000886319 -0.000122477 -0.005020976 0.000339339 -0.002139757 0.001741563 0.001187283 -0.002754833 -0.000661936 0.004188976 0.003483466 -0.000723045 -0.002144152 0.002714929 -0.002002659 -0.000523975 0.002602697 0.000258489 0.000247579 0.000852676 -0.000692512 0.002319261 -0.000632794 0.001302149 -0.001018282 0.000216596 0.001201564 0.001719040 -0.000047755 0.000109694 0.005864691 0.003879309 -0.006060209 -0.000336152 -0.003143013 0.000886758 -0.005591881 0.003682448 0.035831253 0.008728913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1485.24938579004 -1485.24946958466 -0.000083794614 -1485.24968052520 -0.000210940546 -1485.24968083552 -0.000000310316 -1485.24968087111 -0.000000035587 -1485.24968105992 -0.000000188813 -1485.24968106163 -0.000000001711 -1485.24968106184 -0.000000000206 -1485.24968106185 -0.000000000014 -1485.24968106185 -0.000000000002 -1485.24968106 10 1.480118335747e+03 -5.135494742483e+03 1.359905962991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688551 -100.688000 -65.455632 -9.939032 -9.938863 -9.900176 -9.893586 -9.890352 -9.884248 -9.883495 -9.166879 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-0.00399 0.00028 0.00639 0.01766 -0.02837 0.01390 -0.67851 0.22002 -0.14698 0.12369 -0.16377 0.31482 -0.12492 0.27272 0.50746 -0.39037 0.27763 0.94981 -1.28793 -0.27700 -0.33611 0.48891 0.62800 -0.13150 0.83852 0.84953 0.03093 0.25996 0.30950 0.05421 0.23660 0.10721 0.33525 0.01650 -0.20789 0.07685 -0.10780 -0.50850 -0.12890 0.20866 0.37801 -0.17758 -0.17363 0.60259 0.06199 0.51349 -0.37762 -0.39353 -0.20706 -0.38776 -0.27851 0.19296 -0.27507 0.00345 0.07725 -0.06433 -0.03068 -0.35179 0.15667 0.87969 0.25065 -0.46106 -0.52544 0.87122 -0.11983 -0.76088 0.58924 -0.11350 -0.59680 1.59252 -0.74013 0.21475 0.84248 -0.54901 0.24866 0.35248 -0.25471 -0.10764 -0.06270 -0.12236 -0.31328 0.13517 -0.01036 0.00924 0.01334 -0.03522 -0.00183 -0.00667 0.00651 0.02942 0.00306 0.00164 0.01805 0.00842 -0.06520 0.01197 -0.00467 0.00138 -0.11951 -0.08249 -0.01813 -0.00709 0.00342 0.00132 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97400 1.01243 1.07932 0.93398 1.80262 1.78935 1.79522 0.22809 0.22909 0.22844 0.91343 0.74433 0.82150 0.98968 0.74486 0.83407 0.74383 1.22404 0.97401 1.01240 1.07960 0.93357 1.78598 1.80302 1.79820 0.22930 0.22803 0.22823 0.70212 0.91890 0.85911 0.67439 0.99495 0.89609 0.74955 1.22055 0.89653 1.08452 0.80418 0.28370 1.97468 1.97421 1.97508 0.01026 0.01068 0.01005 0.44104 0.43022 0.44343 0.11801 0.11768 0.14491 1.17423 0.81431 0.69869 0.80278 0.88890 0.90671 0.89715 0.16936 0.22393 0.21480 1.17432 0.81425 0.72336 0.61881 0.84617 0.91881 0.87884 0.02367 0.18283 0.14128 1.17441 0.81417 0.71147 0.91907 0.95726 0.79588 0.85970 0.27731 0.17093 0.20010 1.17441 0.81417 0.71151 0.91540 0.74210 0.95977 0.91112 0.14222 0.26926 0.22791 1.17415 0.81444 0.70311 0.83216 0.91755 0.91839 0.91887 0.22684 0.25279 0.24896 1.17432 0.81426 0.72509 0.60961 0.84969 0.91560 0.88147 0.04602 0.18648 0.14068 1.17426 0.81436 0.72481 0.68538 0.88706 0.91487 0.89816 0.17436 0.22467 0.19578 0.50501 0.25393 0.50596 0.27197 0.51325 0.27566 0.51382 0.29470 0.50382 0.20004 0.50567 0.21756 0.50361 0.20500 0.50564 0.22035 0.50243 0.26046 0.50067 0.24060 0.50159 0.25840 0.51338 0.28862 0.51383 0.29369 0.51077 0.28164 0.51107 0.27030 0.51058 0.27709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Si C C C C C C C H H H H H H H H H H H H H H H H -0.088276 -0.085771 1.310718 -0.790866 -0.322339 -0.880293 -0.867861 -1.007268 -0.343218 -0.693709 0.241060 0.222064 0.211092 0.191478 0.296142 0.276773 0.291386 0.274001 0.237115 0.258733 0.240005 0.197996 0.192486 0.207587 0.218638 0.212327 0.00000 -9.41534896e-01 7.76528163e-01 1.16650955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3931 1.9737 0.2965 3.1162 -95.6128 -90.0044 -80.4950 0.0443 0.7368 -1.2424 -6.9088 -1.3003 8.2091 0.0443 0.7368 -1.2424 -141.8136 45.2284 -3.4305 -37.4911 1.8033 3.0843 -24.0967 6.2601 -5.8136 -2.0191 -3556.5095 -1019.1640 -406.5829 -83.4519 61.3556 -30.8737 -2.2515 -1.4340 -5.8041 -732.8157 -615.5296 -225.6891 1.8066 -3.8723 -18.2234 0 -1485.2496811 3.457E-9 8.601E-6 -5.1364909,-0.9667412,6.1032321,0.0329133,0.5478124,-0.923657 C01 [X(C7H16Cl2Si1)] -0.9415349 0.7765282 0.116651 @ 0.000008545 0.000005447 -0.000001075 -0.000005386 0.000000226 0.000000624 -0.000002994 0.000007244 0.000007056 -0.000006209 -0.000004019 -0.000017515 -0.000007579 0.000003282 0.000021666 0.000003796 -0.000029273 -0.000008469 0.000018102 0.000016330 -0.000000842 0.000001522 0.000007311 0.000028522 0.000006708 -0.000000006 -0.000021165 -0.000014774 -0.000001542 0.000014192 0.000003019 -0.000001920 0.000005395 -0.000006106 -0.000006000 -0.000000789 0.000002367 0.000001926 -0.000002215 -0.000002226 -0.000001966 -0.000004157 -0.000000214 -0.000001878 -0.000003774 -0.000001862 0.000003397 -0.000003662 -0.000000436 0.000001609 0.000004217 -0.000000643 0.000004294 0.000007518 -0.000009746 0.000004571 -0.000011074 -0.000007415 -0.000006249 0.000012150 0.000011776 -0.000002724 -0.000008668 0.000000086 0.000001383 0.000003596 0.000000423 0.000001695 -0.000002737 0.000010418 0.000000229 -0.000011280 0.000001124 -0.000001165 -0.000004856 -0.000002294 -0.000002201 -0.000002658 183.06639999999993 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000262839 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.06639999999993 0 1 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8267.inp" -scrdir="/scratch/" chk=000262839-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 000262839 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 35 35 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 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 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| 0.000133 0.000038 0.091126 0.031585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.710842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.2207450297 156 340 156 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.06639999999993 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555668 0.000000 3.128804 3.135513 0.000000 3.601968 4.813887 1.918369 0.000000 4.016180 6.038702 2.920203 1.551813 0.000000 1.904067 3.671786 1.922693 3.152569 3.543786 0.000000 3.684714 1.903973 1.922757 3.121528 4.522041 3.086890 0.000000 4.795437 3.616558 1.908963 3.178567 3.741949 3.106770 3.143126 0.000000 5.128288 7.370451 4.325809 2.580845 1.547686 5.005175 5.695612 5.127933 0.000000 5.991295 8.613436 5.493920 3.961109 2.575757 5.850258 7.050876 6.077240 1.543816 0.000000 3.253555 5.001408 2.501852 1.108632 2.185004 3.412222 3.189487 4.104512 2.827488 4.253832 0.000000 4.640844 5.084419 2.501538 1.110073 2.191272 4.095250 3.361058 3.321422 2.797807 4.250080 1.777164 0.000000 3.343873 6.137593 3.117790 2.188391 1.109044 3.085534 4.756085 4.125839 2.174026 2.787101 2.521078 3.105144 0.000000 4.679880 6.178996 3.085150 2.198424 1.110359 3.775634 4.863184 3.292885 2.175671 2.801054 3.107914 2.573832 1.780140 0.000000 2.440246 3.212611 2.553501 4.114126 4.611632 1.101743 3.238186 3.397666 6.092910 6.928792 4.358652 4.964189 4.173745 4.748536 0.000000 2.440566 4.652041 2.570350 3.450227 3.344349 1.101704 4.079258 3.341795 4.794509 5.371042 3.849173 4.426447 2.706003 3.409952 1.802832 0.000000 3.236635 2.439113 2.551215 3.399166 4.787957 3.247415 1.101873 4.104412 5.847560 7.215553 3.099348 3.783911 4.877785 5.336931 3.418644 4.300116 0.000000 4.669323 2.440213 2.569685 3.364099 4.862236 4.079407 1.101933 3.433767 5.866737 7.303818 3.467408 3.235390 5.309945 5.163650 4.289242 4.998258 1.803352 0.000000 5.061213 4.612503 2.531410 3.430102 3.509661 3.317928 4.109037 1.105243 4.876991 5.577239 4.449080 3.658031 3.831904 2.798858 3.718716 3.177368 4.979281 4.457525 0.000000 5.097716 3.160637 2.518875 4.127227 4.744742 3.314740 3.314812 1.104366 6.181577 7.101255 4.946241 4.322324 4.990005 4.315162 3.235505 3.630737 4.297167 3.686392 1.791660 0.000000 5.614912 3.979757 2.520652 3.378174 4.066527 4.075479 3.384785 1.105578 5.249769 6.282114 4.330630 3.144534 4.690431 3.588132 4.404721 4.363936 4.420791 3.310635 1.787454 1.785897 0.000000 4.914048 7.492753 4.612684 2.790181 2.176311 5.192086 5.724270 5.744074 1.108842 2.182826 2.581416 3.086495 2.527640 3.088171 6.280811 5.115131 5.672352 5.907410 5.641318 6.756154 5.893554 0.000000 5.908718 7.540173 4.601452 2.811573 2.179297 5.633924 5.828741 5.187631 1.109154 2.184165 3.170624 2.571506 3.088753 2.523244 6.681475 5.520194 6.086363 5.794392 5.002619 6.283189 5.072822 1.775686 0.000000 6.483439 8.751547 5.622840 4.293497 2.842911 6.028267 7.312611 5.852889 2.199766 1.106644 4.825835 4.496640 3.147166 2.614870 7.055529 5.444873 7.626607 7.546242 5.200096 6.862379 6.024979 3.110180 2.553701 0.000000 6.878162 9.535893 6.446021 4.777646 3.538800 6.878439 7.891472 7.058858 2.202591 1.105404 4.946814 4.927935 3.805278 3.814201 7.968034 6.442114 8.006190 8.061854 6.592983 8.108574 7.170290 2.532616 2.529699 1.786637 0.000000 5.590602 8.713423 5.635580 4.280131 2.844022 5.621313 7.230453 6.359038 2.197740 1.106289 4.457606 4.810426 2.601819 3.172039 6.681613 5.039655 7.299139 7.633884 5.827075 7.305902 6.737877 2.544997 3.109576 1.786474 1.786572 0.000000 C7H16Cl2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.06639999999993 AuxInfo=1/0/N:10,8,9,5,4,6,7,1,2,3/E:(6,7)(8,9)/rA:26ClClSiCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s2s3;s3;s5;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1034086 0.3836176 0.3215095 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25008 LenC2= 4959 LenP2D= 15333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.51D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1484.94277195395 -1485.02190131755 -0.079129363602 -1485.24262725939 -0.220725941837 -1485.24524348429 -0.002616224906 -1485.24943795322 -0.004194468929 -1485.24953914376 -0.000101190534 -1485.24955455457 -0.000015410816 -1485.24966026857 -0.000105713995 -1485.24966059194 -0.000000323372 -1485.24966059246 -0.000000000522 -1485.24966072514 -0.000000132682 -1485.24966072910 -0.000000003957 -1485.24966072925 -0.000000000151 -1485.24966072929 -0.000000000041 -1485.24966072931 -0.000000000016 -1485.24966073 15 1.480118412286e+03 -5.135494894574e+03 1.359906076530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930940. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.74D-15 1.23D-09 XBig12= 1.35D+02 2.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.74D-15 1.23D-09 XBig12= 1.42D+01 5.61D-01. 78 vectors produced by pass 2 Test12= 6.74D-15 1.23D-09 XBig12= 1.48D-01 4.96D-02. 78 vectors produced by pass 3 Test12= 6.74D-15 1.23D-09 XBig12= 6.71D-05 1.02D-03. 36 vectors produced by pass 4 Test12= 6.74D-15 1.23D-09 XBig12= 3.93D-09 8.60D-06. 3 vectors produced by pass 5 Test12= 6.74D-15 1.23D-09 XBig12= 2.21D-13 4.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.967 2.933 111.039 -4.898 -6.574 100.593 197.825 5.286 183.508 -16.797 -17.345 171.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.400S Wed Mar 7 04:21:49 2018 -100.68854 -100.68800 -65.45563 -9.93904 -9.93885 -9.90017 -9.89358 -9.89035 -9.88425 -9.88349 -9.16687 -9.16635 -6.99271 -6.99222 -6.97905 -6.97880 -6.97855 -6.97824 -5.07740 -3.48828 -3.48771 -3.48706 -0.76214 -0.75569 -0.72015 -0.65998 -0.63687 -0.60839 -0.60071 -0.56609 -0.52041 -0.44345 -0.42289 -0.40880 -0.40013 -0.37990 -0.37522 -0.37191 -0.36720 -0.35906 -0.35572 -0.34653 -0.32406 -0.31654 -0.30957 -0.29465 -0.29291 -0.28260 -0.26295 -0.25377 -0.25031 -0.24208 -0.23831 -0.04382 -0.03777 0.04535 0.05076 0.05513 0.08464 0.09586 0.10898 0.12154 0.12341 0.12910 0.13739 0.13893 0.14712 0.16512 0.16733 0.17084 0.17550 0.17878 0.18725 0.18994 0.19673 0.20761 0.22260 0.22645 0.24240 0.24802 0.25621 0.26046 0.27088 0.27421 0.28834 0.29513 0.32168 0.33188 0.34566 0.34681 0.35888 0.39786 0.42068 0.42482 0.44592 0.45412 0.47525 0.48175 0.50294 0.52321 0.56368 0.58636 0.61863 0.62502 0.65736 0.68721 0.71427 0.74338 0.76877 0.81950 0.84042 0.86483 0.88218 0.90198 0.92794 0.95255 0.97895 0.98748 1.01309 1.03262 1.06206 1.07294 1.08452 1.08967 1.10454 1.11221 1.13031 1.14271 1.15397 1.18102 1.19700 1.21969 1.26618 1.41884 4.98791 5.03679 5.07439 5.61417 5.89261 5.90847 5.91137 5.91522 5.93029 5.93813 8.65198 8.68535 22.50983 22.54385 22.55058 22.59481 22.60736 22.64813 22.66979 142.98077 217.52434 217.55242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Si C C C C C C C H H H H H H H H H H H H H H H H -0.088310 -0.085733 1.310603 -0.790923 -0.322249 -0.880220 -0.867878 -1.007212 -0.343211 -0.693706 0.241070 0.222074 0.211074 0.191456 0.296112 0.276752 0.291404 0.274023 0.237113 0.258738 0.240010 0.197991 0.192483 0.207581 0.218636 0.212323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Si C C C C C C C -0.088310 -0.085733 1.310603 -0.327779 0.080280 -0.307356 -0.302450 -0.271351 0.047263 -0.055166 0.00000 9.00404369e-01 -8.25705108e-01 1.02914780e-01 1.40967072e+02 2.93311544e+00 1.11039299e+02 -4.89818574e+00 -6.57385616e+00 1.00592683e+02 -12.2497 -5.3401 -0.0012 0.0032 0.0034 6.7413 26.1987 42.9448 44.9338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7568 42.9137 44.5354 54.6711 87.9435 105.7246 118.0868 123.8736 136.5978 182.4230 192.5412 198.7412 220.3369 233.1129 277.9498 345.8611 393.0989 568.8063 597.1233 636.4117 678.5856 693.7280 708.1512 728.0500 746.5954 770.7663 798.4267 855.0077 867.3948 891.1153 899.0214 1015.4579 1037.2677 1065.6856 1081.0520 1090.4773 1094.9568 1183.7577 1190.1899 1205.0442 1209.9380 1271.6821 1294.3855 1298.3582 1304.9250 1341.8708 1389.3350 1412.0055 1413.1434 1433.6621 1447.2969 1454.7443 1464.2135 1473.4951 1478.2048 1485.4771 2955.4852 2967.7228 2972.5527 2972.9921 2986.4028 2999.2575 3022.8179 3041.2701 3042.3226 3044.0439 3069.0044 3073.0501 3087.4182 3096.4927 3126.7204 3128.0365 3.3440 12.2152 1.9510 4.6381 2.7671 2.4428 1.1133 2.8003 3.4676 2.6992 2.4327 3.8974 3.1846 1.1580 3.9411 3.8096 3.0196 4.8046 7.1337 4.6493 1.3089 2.5175 3.1137 1.3577 1.7027 1.7594 1.9760 1.4440 1.5622 1.7549 1.3854 4.0664 1.1475 2.6041 1.1356 1.4694 1.1205 1.1840 1.2077 1.4628 1.3572 1.1959 1.0799 1.3219 1.1858 1.5045 1.2126 1.0779 1.0782 1.0758 1.0501 1.0519 1.0663 1.0740 1.0425 1.0730 1.0590 1.0590 1.0418 1.0542 1.0344 1.0968 1.1014 1.1017 1.0561 1.0557 1.1007 1.0994 1.0982 1.0984 1.1081 1.1079 0.0012 0.0133 0.0023 0.0082 0.0126 0.0161 0.0091 0.0253 0.0381 0.0529 0.0531 0.0907 0.0911 0.0371 0.1794 0.2685 0.2749 0.9159 1.4986 1.1095 0.3551 0.7138 0.9200 0.4240 0.5592 0.6158 0.7422 0.6219 0.6925 0.8211 0.6597 2.4705 0.7274 1.7425 0.7819 1.0295 0.7915 0.9776 1.0080 1.2515 1.1706 1.1394 1.0660 1.3129 1.1897 1.5961 1.3791 1.2662 1.2686 1.3028 1.2960 1.3116 1.3469 1.3739 1.3421 1.3950 5.4499 5.4952 5.4237 5.4897 5.4356 5.8131 5.9296 6.0038 5.7592 5.7637 6.1082 6.1170 6.1674 6.2049 6.3826 6.3872 0.2948 1.6589 0.3470 1.1186 2.1884 1.0760 0.3540 1.2664 3.2421 1.1179 0.1030 2.1416 2.6357 0.1179 7.5836 13.3105 2.3768 3.8052 22.1361 12.0657 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