Gaussian 09 GINC-KIMIK2080 CBGUSER 000087655 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.16869999999994 0 1 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6593.inp" -scrdir="/scratch/" chk=000087655.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087655 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 28 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 R26 R27 R28 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 2 6 7 8 9 11 12 9 11 14 15 16 17 18 19 20 21 22 10 11 23 24 13 25 26 27 28 29 1.6747 1.8805 1.8804 1.8832 1.3671 1.3673 1.4313 1.2233 1.2227 1.0939 1.0939 1.0938 1.094 1.094 1.0937 1.0939 1.0939 1.094 1.5109 1.5094 1.0957 1.0957 1.5138 1.0957 1.0957 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 2 2 2 6 6 7 1 11 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 4 9 9 9 11 11 23 3 3 5 3 3 3 13 13 25 12 12 12 27 27 28 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 8 7 8 8 9 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 11 23 24 23 24 24 5 10 10 13 25 26 25 26 26 27 28 29 28 29 29 111.0165 110.9976 109.9088 108.671 108.0699 108.0794 125.562 115.5349 110.512 110.5715 110.7829 108.3304 108.3151 108.243 110.5761 110.5191 110.7737 108.3299 108.2477 108.3085 110.4886 110.4912 110.5977 108.3768 108.4021 108.4101 126.2209 108.4659 125.313 116.2682 107.5703 107.549 107.5716 107.5171 110.3278 125.6595 108.6567 125.6836 109.0099 109.46 109.4667 109.7393 109.7432 109.4074 110.9587 110.6111 110.606 108.8409 108.8404 106.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 1 1 12 12 11 11 11 2 2 2 4 4 4 9 9 23 23 24 24 3 3 3 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 2 2 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 9 9 11 11 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 4 10 5 10 13 25 26 11 23 24 11 23 24 3 5 3 5 3 5 27 28 29 27 28 29 27 28 29 59.9998 -60.9843 179.5078 57.8853 177.8236 -62.1712 -179.7698 -59.8315 60.1737 -62.7164 57.2219 177.2271 -177.957 -58.0118 62.035 59.6866 179.6318 -60.3214 -57.3607 62.5845 -177.3687 -59.9731 59.956 179.9973 61.318 -178.7529 -58.7116 178.753 -61.3179 58.7234 0.1573 -179.9959 0.005 179.8314 179.9961 -59.9644 59.9478 -179.2994 60.0755 -58.7611 0.5492 -120.0759 121.0874 179.5528 -0.6209 -59.8229 120.0035 58.9974 -121.1762 179.9955 -59.1052 59.1004 60.1286 -178.9721 -60.7665 -60.127 60.7723 178.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 5758 LenP2D= 18304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.58D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00089 0.00444 0.00520 0.00552 0.00960 0.01025 0.01463 0.02227 0.02368 0.02487 0.04142 0.04593 0.04940 0.05418 0.05645 0.05720 0.05757 0.05841 0.05855 0.05913 0.05987 0.06028 0.06094 0.06463 0.06537 0.07855 0.09422 0.11074 0.13099 0.13581 0.13663 0.14332 0.15750 0.15899 0.15964 0.15973 0.16001 0.16015 0.16039 0.16072 0.16105 0.16205 0.16579 0.17164 0.19015 0.20334 0.20543 0.20705 0.21791 0.22371 0.23320 0.24369 0.25635 0.27274 0.30030 0.30294 0.32398 0.33033 0.33981 0.34125 0.34178 0.34204 0.34245 0.34289 0.34333 0.34355 0.34359 0.34374 0.34379 0.34402 0.34430 0.34516 0.34736 0.35233 0.36592 0.39805 0.50687 0.54450 0.93272 0.96062 RFO step: Lambda=-3.23132092D-08. 1 2 3 0.00192983 0.00000185 0.00000000 0.00000139 0.00000006 0.00000006 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 R26 R27 R28 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 A49 A50 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 3.42906 3.58824 3.58800 3.58251 2.59980 2.62929 2.82798 2.37057 2.36338 2.08755 2.09020 2.08525 2.09009 2.08756 2.08523 2.08686 2.08684 2.08906 2.89357 2.87062 2.08364 2.08477 2.88134 2.08849 2.08758 2.08875 2.08474 2.08537 1.88154 1.87870 1.75914 1.97615 1.97519 1.97490 2.16099 2.02414 1.93783 1.93286 1.92534 1.88293 1.89153 1.89190 1.93415 1.93654 1.92307 1.88366 1.89305 1.89203 1.93284 1.93275 1.93950 1.88403 1.88638 1.88643 2.16141 1.92925 2.19251 1.95707 1.88955 1.88481 1.90978 1.93357 1.88721 2.16205 1.92564 2.19547 1.86329 1.88980 1.88388 1.96730 1.96672 1.88967 1.91551 1.93359 1.93794 1.89158 1.89114 1.89290 1.06687 -1.07050 3.14050 1.00266 3.09408 -1.09460 3.07889 -1.11288 0.98163 -0.92714 1.16428 -3.02440 -3.08895 -0.99661 1.09895 1.11637 -3.07447 -0.97892 -1.16093 0.93142 3.02697 -1.03728 1.05219 -3.13414 0.96713 3.05660 -1.12972 -3.03828 -0.94881 1.14805 0.00582 -3.12988 0.07520 -3.05992 3.10813 -1.05247 0.98951 -3.14132 1.03328 -1.00616 0.00630 -2.10228 2.14146 1.44832 -1.68664 -2.73801 0.41021 -0.65886 2.48935 -3.13228 -1.04406 1.06049 1.07814 -3.11683 -1.01228 -1.06709 1.02112 3.12567 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00002 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00017 0.00007 0.00001 0.00008 -0.00011 0.00017 0.00015 0.00012 -0.00010 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00022 0.00017 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00017 -0.00015 0.00004 -0.00001 -0.00014 0.00011 0.00008 -0.00016 0.00007 -0.00018 0.00001 0.00000 0.00010 0.00000 0.00010 -0.00006 -0.00013 0.00002 0.00007 0.00000 -0.00010 -0.00008 0.00007 0.00001 0.00003 0.00007 -0.00007 0.00015 -0.00008 0.00015 0.00006 0.00025 -0.00019 -0.00019 -0.00008 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00107 -0.00106 -0.00114 0.00068 0.00061 0.00050 0.00059 0.00053 0.00041 0.00061 0.00054 0.00043 -0.00124 -0.00119 -0.00131 -0.00134 -0.00129 -0.00141 -0.00123 -0.00118 -0.00130 -0.00008 -0.00018 -0.00010 0.00007 -0.00003 0.00006 0.00003 -0.00008 0.00001 0.00021 0.00011 0.00019 -0.00019 -0.00082 -0.00087 -0.00087 0.00185 0.00195 0.00189 0.00176 0.00186 0.00179 -0.00157 -0.00196 -0.00152 -0.00191 -0.00186 -0.00225 -0.00075 -0.00072 -0.00070 -0.00068 -0.00064 -0.00063 -0.00072 -0.00068 -0.00067 -0.00006 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00003 -0.00005 -0.00002 0.00004 0.00006 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00007 -0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 -0.00003 0.00004 0.00004 0.00000 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00023 -0.00027 -0.00026 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00001 -0.00008 -0.00010 -0.00006 -0.00010 -0.00007 -0.00007 -0.00014 -0.00011 -0.00011 -0.00007 -0.00004 -0.00004 -0.00009 -0.00004 -0.00007 -0.00007 -0.00002 -0.00005 -0.00009 -0.00004 -0.00007 0.00014 0.00023 -0.00016 -0.00007 -0.00038 -0.00039 -0.00038 0.00000 -0.00001 0.00001 0.00008 0.00008 0.00010 0.00026 0.00036 0.00029 0.00039 0.00023 0.00033 -0.00025 -0.00021 -0.00023 -0.00024 -0.00020 -0.00021 -0.00028 -0.00024 -0.00025 -0.00023 0.00007 0.00003 0.00006 -0.00011 0.00015 0.00010 0.00013 -0.00010 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00023 0.00013 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00018 -0.00016 0.00008 0.00002 -0.00019 0.00008 0.00012 -0.00011 0.00005 -0.00019 0.00003 0.00001 0.00009 0.00002 0.00011 -0.00005 -0.00012 0.00003 0.00004 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00004 0.00006 -0.00006 0.00021 -0.00015 0.00012 0.00010 0.00029 -0.00019 -0.00018 -0.00014 0.00004 -0.00006 0.00002 0.00001 -0.00006 -0.00002 -0.00002 0.00004 0.00005 -0.00004 0.00008 -0.00007 0.00004 0.00000 0.00000 -0.00130 -0.00133 -0.00140 0.00063 0.00055 0.00047 0.00057 0.00048 0.00040 0.00053 0.00044 0.00036 -0.00135 -0.00127 -0.00139 -0.00148 -0.00140 -0.00152 -0.00130 -0.00122 -0.00134 -0.00017 -0.00023 -0.00017 0.00001 -0.00005 0.00001 -0.00007 -0.00012 -0.00006 0.00035 0.00034 0.00003 -0.00026 -0.00121 -0.00127 -0.00125 0.00185 0.00194 0.00190 0.00184 0.00194 0.00189 -0.00130 -0.00160 -0.00123 -0.00152 -0.00163 -0.00192 -0.00100 -0.00093 -0.00093 -0.00092 -0.00084 -0.00084 -0.00100 -0.00092 -0.00092 3.42883 3.58831 3.58803 3.58257 2.59968 2.62944 2.82808 2.37070 2.36328 2.08755 2.09022 2.08524 2.09007 2.08758 2.08524 2.08687 2.08686 2.08903 2.89334 2.87075 2.08368 2.08478 2.88135 2.08850 2.08757 2.08875 2.08474 2.08537 1.88173 1.87854 1.75922 1.97616 1.97500 1.97499 2.16111 2.02403 1.93788 1.93267 1.92537 1.88293 1.89162 1.89192 1.93426 1.93649 1.92295 1.88369 1.89308 1.89202 1.93276 1.93274 1.93950 1.88403 1.88641 1.88649 2.16134 1.92946 2.19237 1.95719 1.88965 1.88510 1.90959 1.93340 1.88707 2.16209 1.92558 2.19550 1.86329 1.88974 1.88386 1.96728 1.96676 1.88972 1.91547 1.93367 1.93787 1.89162 1.89114 1.89290 1.06558 -1.07183 3.13910 1.00330 3.09463 -1.09413 3.07945 -1.11239 0.98203 -0.92662 1.16472 -3.02404 -3.09030 -0.99787 1.09756 1.11489 -3.07587 -0.98044 -1.16223 0.93019 3.02563 -1.03746 1.05196 -3.13430 0.96714 3.05655 -1.12971 -3.03834 -0.94893 1.14799 0.00617 -3.12953 0.07522 -3.06018 3.10692 -1.05374 0.98826 -3.13947 1.03523 -1.00426 0.00814 -2.10034 2.14335 1.44702 -1.68824 -2.73924 0.40869 -0.66049 2.48743 -3.13328 -1.04499 1.05956 1.07722 -3.11767 -1.01312 -1.06809 1.02020 3.12475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.007863 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.611617e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 2 6 7 8 9 11 12 9 11 14 15 16 17 18 19 20 21 22 10 11 23 24 13 25 26 27 28 29 1.8146 1.8988 1.8987 1.8958 1.3758 1.3914 1.4965 1.2545 1.2506 1.1047 1.1061 1.1035 1.106 1.1047 1.1035 1.1043 1.1043 1.1055 1.5312 1.5191 1.1026 1.1032 1.5247 1.1052 1.1047 1.1053 1.1032 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 2 2 2 6 6 7 1 11 1 1 1 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 4 9 9 9 11 11 23 3 3 5 3 3 3 13 13 25 12 12 12 27 27 28 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 8 7 8 8 9 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 11 23 24 23 24 24 5 10 10 13 25 26 25 26 26 27 28 29 28 29 29 107.8043 107.6415 100.7912 113.2249 113.1702 113.1537 123.8155 115.9748 111.0292 110.745 110.3139 107.8837 108.3767 108.398 110.8188 110.9553 110.1838 107.9256 108.4636 108.4054 110.7434 110.7385 111.1253 107.947 108.0814 108.0845 123.8394 110.5379 125.6218 112.132 108.2631 107.9916 109.4224 110.7856 108.1289 123.8764 110.3311 125.7913 106.7586 108.2777 107.9382 112.7178 112.6847 108.2701 109.7507 110.7864 111.0358 108.3797 108.3546 108.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 1 1 12 12 11 11 11 2 2 2 4 4 4 9 9 23 23 24 24 3 3 3 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 2 2 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 9 9 11 11 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 9 9 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 4 10 5 10 13 25 26 11 23 24 11 23 24 3 5 3 5 3 5 27 28 29 27 28 29 27 28 61.1273 -61.3352 179.9373 57.4484 177.278 -62.7157 176.4073 -63.7631 56.2433 -53.1214 66.7082 -173.2855 -176.9839 -57.1014 62.965 63.9633 -176.1542 -56.0878 -66.5163 53.3662 173.4327 -59.4319 60.2858 -179.5727 55.4126 175.1303 -64.7283 -174.0805 -54.3628 65.7787 0.3333 -179.3287 4.3084 -175.3208 178.0827 -60.3021 56.6949 -179.9843 59.2027 -57.6487 0.3611 -120.4519 122.6967 82.9828 -96.6376 -156.8765 23.5031 -37.7501 142.6294 -179.4662 -59.8202 60.7616 61.7729 -178.5811 -57.9993 -61.14 58.506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16869999999994 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.674698 0.000000 6.306363 4.672710 0.000000 3.086790 2.311175 4.244868 0.000000 5.572661 4.249312 2.305145 2.720087 0.000000 1.880467 2.932511 7.045369 3.449101 5.983835 0.000000 1.880407 2.932129 7.038746 3.463529 5.986646 3.055502 0.000000 1.883244 2.915330 7.448916 4.879047 7.152254 3.046256 3.046391 0.000000 2.708590 1.367065 3.723551 1.223261 2.913820 3.500244 3.508094 4.241334 0.000000 3.970479 2.336691 2.338414 2.432259 2.434354 4.838097 4.841265 5.166862 1.510897 0.000000 5.255569 3.720922 1.367323 2.907814 1.222671 5.897930 5.896726 6.615740 2.565072 1.509371 0.000000 7.591538 6.000837 1.431300 5.208046 2.713501 8.210535 8.203161 8.831789 4.924960 3.673368 2.367575 0.000000 8.688552 7.038061 2.398277 6.568867 4.202962 9.403140 9.391985 9.733466 6.121056 4.719111 3.663524 1.513798 0.000000 2.484843 3.161546 6.989930 3.892420 6.147813 1.093922 4.010769 3.268650 3.756852 4.876049 5.954642 8.167622 9.274910 0.000000 2.485661 3.860518 8.118472 4.390273 6.999211 1.093942 3.256903 3.222679 4.514213 5.887064 6.955947 9.282270 10.485108 1.773720 0.000000 2.488438 3.198335 6.781751 2.915096 5.416972 1.093830 3.263022 4.005850 3.325477 4.718250 5.540875 7.821226 9.112248 1.773458 1.772668 0.000000 2.485744 3.860394 8.112536 4.400692 7.000846 3.255773 1.094049 3.224117 4.519966 5.889614 6.954527 9.275370 10.474934 4.259978 3.078680 3.557621 0.000000 2.484969 3.162194 6.981369 3.914836 6.154487 4.010941 1.094043 3.267821 3.770380 4.882959 5.954912 8.158017 9.258977 4.873228 4.260469 4.268891 1.773899 0.000000 2.488197 3.196659 6.772803 2.931207 5.418500 3.264085 1.093743 4.005851 3.332297 4.719691 5.537735 7.811445 9.098539 4.269007 3.560973 3.094225 1.772736 1.773411 0.000000 2.487054 3.155922 7.420921 5.232312 7.323512 3.256797 4.003605 1.093920 4.479106 5.223570 6.694333 8.820234 9.633894 3.101826 3.524198 4.271695 4.230159 4.273430 4.871859 0.000000 2.487088 3.155830 7.417423 5.237997 7.325017 4.003535 3.257017 1.093919 4.482816 5.225418 6.693877 8.816411 9.627724 4.274053 4.229017 4.871963 3.526238 3.100978 4.271298 1.774219 0.000000 2.488588 3.848324 8.468300 5.574781 8.012585 3.236284 3.236569 1.094002 5.105692 6.158206 7.569103 9.831463 10.780013 3.560471 3.030962 4.235421 3.032600 3.559320 4.236119 1.774568 1.774656 0.000000 4.176786 2.568134 2.568326 3.103054 3.103979 4.857984 5.397399 5.143018 2.117304 1.095734 2.115995 3.921096 4.775841 4.650720 5.927835 4.856656 6.380835 5.519918 5.400928 4.968206 5.281722 6.165900 0.000000 4.167630 2.557376 2.560952 3.107912 3.109215 5.386858 4.853670 5.133310 2.117039 1.095750 2.115297 3.917082 4.768181 5.506131 6.370746 5.393155 5.923413 4.650431 4.851569 5.270182 4.960409 6.156653 1.798747 0.000000 7.798469 6.272040 2.072220 5.254301 2.687861 8.167801 8.489905 9.129574 5.122614 4.020800 2.646735 1.095695 2.147679 8.063192 9.240818 7.690802 9.528377 8.579650 8.034473 9.069303 9.239636 10.095986 4.147459 4.517152 0.000000 7.791686 6.267435 2.072282 5.251764 2.687774 8.487443 8.153096 9.124518 5.120583 4.022703 2.646704 1.095665 2.147707 8.579564 9.525161 8.033028 9.225712 8.048177 7.672431 9.238674 9.062312 10.089865 4.522422 4.149887 1.788533 0.000000 9.659240 8.028100 3.355696 7.369141 4.831759 10.307568 10.296288 10.771844 7.036945 5.693968 4.506719 2.161444 1.093592 10.191347 11.388784 9.946000 11.378291 10.175331 9.932139 10.687349 10.681190 11.807154 5.787343 5.781370 2.496634 2.496668 0.000000 8.711525 7.054625 2.655749 6.804996 4.629945 9.628099 9.332403 9.639385 6.250950 4.811828 3.950482 2.158185 1.095038 9.552505 10.691097 9.416613 10.423600 9.074463 9.108044 9.582859 9.411607 10.699421 4.948505 4.607883 3.062309 2.496389 1.780031 0.000000 8.717413 7.058577 2.655640 6.806816 4.629884 9.352148 9.623154 9.644032 6.252499 4.810192 3.950412 2.158132 1.095052 9.099270 10.442684 9.131176 10.687941 9.541270 9.409960 9.422343 9.579627 10.705035 4.614098 4.935854 2.496239 3.062288 1.780037 1.759032 0.000000 1.8709974 0.2401720 0.2290521 -10.03923 -10.02911 -9.95270 -9.92461 -9.89225 -9.87300 -9.86610 -9.86596 -5.09085 -3.50399 -3.49954 -3.49935 -1.03268 -1.01792 -0.95108 -0.93900 -0.73651 -0.69890 -0.65755 -0.61910 -0.61612 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.46836 -18.80851 -18.78885 -18.76314 -18.75851 -10.03923 -10.02911 -9.95270 -9.92461 -9.89225 -9.87300 -9.86610 -9.86596 -5.09085 -3.50399 -3.49954 -3.49935 -1.03268 -1.01792 -0.95108 -0.93900 -0.73651 -0.69890 -0.65755 -0.61910 -0.61612 -0.60374 -0.55866 -0.51616 -0.46244 -0.45050 -0.44568 -0.43623 -0.41127 -0.40050 -0.39008 -0.38647 -0.37000 -0.36818 -0.36325 -0.35764 -0.35439 -0.35308 -0.35208 -0.34274 -0.33918 -0.31738 -0.30665 -0.29954 -0.29681 -0.26423 -0.26044 -0.25469 -0.23658 -0.21731 -0.04583 -0.03787 0.04152 0.07102 0.07798 0.08096 0.08466 0.08971 0.09529 0.11442 0.12905 0.13520 0.13590 0.15516 0.16095 0.16550 0.17147 0.17895 0.18124 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74953 1.22058 0.89609 1.08503 0.81464 0.22740 1.96999 1.97720 1.97826 0.01390 0.00912 0.00858 0.34841 0.46695 0.47792 0.07217 0.13205 0.15193 1.13216 0.85962 0.91898 0.92843 1.08038 1.20525 1.22046 0.28189 0.43734 0.51514 1.13231 0.85933 0.94797 0.87685 0.99542 1.19808 1.26353 0.11881 0.37827 0.46269 1.13252 0.85913 0.97933 0.84392 1.32056 1.07101 0.99710 0.42584 0.19447 0.35903 1.13251 0.85915 0.97953 0.84141 1.32335 1.06879 0.99803 0.42542 0.19394 0.36154 1.17410 0.81443 0.70417 0.82439 0.91622 0.93286 0.93671 0.23376 0.25238 0.25417 1.17410 0.81443 0.70419 0.82435 0.91612 0.93212 0.93748 0.23380 0.25114 0.25530 1.17411 0.81444 0.70532 0.81879 0.92105 0.94261 0.91920 0.24699 0.25775 0.23185 1.17458 0.81406 0.80182 0.21475 0.87046 0.86184 0.72711 0.04531 0.06738 0.14946 1.17413 0.81408 0.72667 0.66813 0.86099 0.92123 0.95499 0.09431 0.17738 0.21910 1.17454 0.81404 0.80348 0.20976 0.87084 0.86846 0.73805 0.04219 0.06351 0.17029 1.17432 0.81426 0.74908 0.57323 0.72858 0.90740 0.98674 0.01304 0.09255 0.19770 1.17418 0.81434 0.72682 0.67227 0.89955 0.89980 0.93842 0.16341 0.16540 0.22853 0.50707 0.25355 0.50597 0.25444 0.50454 0.22226 0.50590 0.25442 0.50702 0.25355 0.50463 0.22269 0.50670 0.24804 0.50670 0.24802 0.50523 0.25249 0.50419 0.22230 0.50418 0.22248 0.51766 0.25580 0.51767 0.25575 0.51167 0.27166 0.51269 0.25894 0.51268 0.25897 -0.1142 -3.1428 0.0112 3.1449 -64.9616 -95.6563 -82.8727 1.7630 -0.0094 0.0270 16.2019 -14.4928 -1.7091 1.7630 -0.0094 0.0270 -126.1000 5.0284 0.3845 -22.9160 6.3859 -0.2085 -34.0848 0.6143 -0.0740 -0.0426 -4976.8625 -611.7144 -356.4244 10.1073 0.2308 26.2860 0.1890 0.6888 -0.1475 -1076.2921 -996.3614 -150.1769 0.0548 -0.3533 -11.6006 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 0 188.16869999999994 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.814578 0.000000 5.836873 4.336444 0.000000 3.119129 2.321301 3.274753 0.000000 6.119083 4.573830 2.332355 3.521660 0.000000 1.898814 3.000877 6.579292 3.431423 6.297867 0.000000 1.898686 2.997662 5.928167 3.425944 6.792491 3.170789 0.000000 1.895782 2.859169 7.115880 4.836802 7.379751 3.167367 3.166960 0.000000 2.822055 1.375753 3.148803 1.254451 3.371584 3.545417 3.543198 4.200817 0.000000 4.146669 2.390689 2.390008 2.481083 2.468568 4.908356 4.915669 5.160034 1.531214 0.000000 5.350460 3.735460 1.391361 2.860509 1.250647 5.863841 5.870305 6.579863 2.530768 1.519064 0.000000 7.130411 5.729474 1.496502 4.289070 2.762456 7.689624 7.080366 8.528016 4.454540 3.779853 2.449343 0.000000 7.755276 6.487651 2.424911 5.101387 4.250634 8.516622 7.357051 9.129317 5.318840 4.795653 3.718341 1.524738 0.000000 2.516193 3.202165 6.829523 3.884362 6.216813 1.104682 4.118782 3.345503 3.785677 4.925504 5.921745 7.961617 8.932874 0.000000 2.513320 3.965020 7.586157 4.381787 7.372465 1.106086 3.428719 3.449970 4.583797 5.984042 6.934136 8.667523 9.422405 1.787229 0.000000 2.505583 3.234762 6.105075 2.862866 5.769258 1.103468 3.360561 4.105923 3.333512 4.730399 5.429244 7.064710 7.910571 1.790688 1.792068 0.000000 2.514169 3.962935 7.001730 4.378966 7.820256 3.431465 1.106030 3.448992 4.582954 5.990848 6.940707 8.106162 8.336815 4.439542 3.324779 3.713599 0.000000 2.515077 3.194248 5.816692 3.872750 6.980332 4.118046 1.104689 3.345634 3.778300 4.932582 5.927147 7.016366 7.134934 4.964385 4.437492 4.355691 1.787666 0.000000 2.503676 3.231099 5.396439 2.855327 6.306260 3.357212 1.103456 4.104575 3.330649 4.738079 5.436423 6.395698 6.644836 4.354009 3.706912 3.174129 1.792752 1.791007 0.000000 2.509283 3.044793 7.314573 5.144328 7.278274 3.357440 4.111290 1.104316 4.377878 5.143632 6.598376 8.740714 9.486073 3.161381 3.738108 4.337196 4.457638 4.337318 4.943739 0.000000 2.509211 3.052500 7.004370 5.147243 7.535064 4.112339 3.348834 1.104309 4.385357 5.159634 6.612508 8.455301 8.931734 4.342241 4.454993 4.946302 3.723847 3.152620 4.330851 1.786215 0.000000 2.515302 3.854139 8.093501 5.622792 8.370817 3.438509 3.446764 1.105483 5.142474 6.206904 7.589450 9.473974 10.027908 3.695604 3.359453 4.449084 3.367666 3.709645 4.454224 1.788688 1.788717 0.000000 4.377532 2.634682 3.300260 3.164949 2.650488 4.946703 5.502268 5.149589 2.149083 1.102613 2.153427 4.574926 5.721890 4.717328 6.040355 4.885231 6.525032 5.594610 5.447797 4.897340 5.233461 6.213865 0.000000 4.370874 2.618826 2.523720 3.173373 3.276603 5.489539 4.961442 5.132345 2.145982 1.103213 2.171188 4.000391 4.747381 5.575603 6.513716 5.441363 6.053454 4.733288 4.907682 5.190770 4.895974 6.201943 1.786009 0.000000 7.852969 6.322159 2.120930 5.065454 2.704216 8.372746 7.980723 9.149071 5.077344 4.132545 2.716601 1.105181 2.201773 8.523235 9.395397 7.779573 9.031583 7.907655 7.355940 9.252232 9.065707 10.142753 4.730982 4.346809 0.000000 7.079294 5.826965 2.116177 4.038363 2.702867 7.384745 7.031477 8.630126 4.472834 4.060616 2.684949 1.104698 2.200993 7.672187 8.326842 6.636831 8.001238 7.128918 6.241030 8.845737 8.690099 9.523167 4.810122 4.523677 1.790885 0.000000 8.747652 7.516488 3.397724 5.978253 4.895492 9.400787 8.305596 10.180698 6.300384 5.784413 4.580295 2.164621 1.105317 9.819434 10.289486 8.721142 9.250163 8.122914 7.526581 10.535662 10.012304 11.064386 6.662813 5.804578 2.554257 2.549477 0.000000 7.243573 6.176261 2.672651 4.702937 4.667882 8.041286 6.621843 8.682603 5.064291 4.849419 3.982196 2.176183 1.103199 8.577142 8.871403 7.425910 7.543212 6.396760 5.857366 9.150588 8.493179 9.508906 5.874711 4.792743 3.113710 2.547659 1.791019 0.000000 8.009889 6.654606 2.684390 5.616737 4.674550 8.964808 7.629817 9.207876 5.613899 4.918922 4.011250 2.179572 1.103528 9.354088 9.888674 8.469639 8.635597 7.262369 7.040061 9.553626 8.886660 10.138407 5.819069 4.636162 2.549272 3.115595 1.791002 1.790420 0.000000 1.3719587 0.2723614 0.2574332 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= 164 164 164 164 164 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 5845 LenP2D= 18594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.35D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -903.448148862920 -903.615639300570 -0.167490437650 -903.686201110147 -0.070561809578 -903.047637324500 0.638563785647 -903.924177692068 -0.876540367567 -903.964601858784 -0.040424166716 -903.966465126747 -0.001863267963 -903.966651395774 -0.000186269028 -903.966672688231 -0.000021292456 -903.966675824741 -0.000003136510 -903.966490223150 0.000185601592 -903.966490612636 -0.000000389487 -903.966490598407 0.000000014229 -903.966490656933 -0.000000058526 -903.966490667022 -0.000000010089 -903.966490667762 -0.000000000739 -903.966490666255 0.000000001507 -903.966490667818 -0.000000001563 -903.966490667845 -0.000000000026 -903.966490668 19 9.010587200790e+02 -3.962526680892e+03 1.240095179099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49301541e-02 -1.23648171e+00 4.39372460e-03 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 14 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.068124791 0.017409151 -0.000360440 -0.031467653 -0.018748571 0.000350927 0.005689414 -0.023354922 0.000036584 0.017721121 0.033023138 -0.000080865 -0.014328680 0.035768103 -0.000338442 -0.007134566 0.000392931 0.002337148 -0.007125170 0.000200448 -0.002389170 -0.011466468 -0.003674166 0.000074637 -0.027790211 -0.019487889 -0.000152057 -0.001740399 -0.000270431 -0.000311783 0.027693248 -0.013290613 0.000595651 -0.030009584 0.009023362 -0.000175107 0.003579001 -0.008648346 0.000062948 -0.000566657 -0.002300261 0.007854230 0.006992930 0.000438891 -0.000420371 -0.003088058 0.006016666 0.000982364 0.006899242 0.000463532 0.000393605 -0.000572826 -0.002455119 -0.007707929 -0.003100359 0.006090960 -0.001131645 0.000207386 -0.005849809 0.005267062 0.000189712 -0.005983137 -0.005136463 0.005635249 0.003096683 -0.000050787 0.000437592 -0.010113981 -0.000034718 0.000536648 -0.010170399 0.000426593 0.001054391 0.007426824 0.003173935 0.001071726 0.007397534 -0.003238864 -0.005426569 0.003436515 -0.000036649 -0.000981982 -0.002945507 -0.005837492 -0.001033270 -0.002891588 0.005847095 0.068124791 0.012747929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.991904759992 -903.991924184402 -0.000019424410 -903.991923996510 0.000000187893 -903.991924251384 -0.000000254874 -903.991924272305 -0.000000020921 -903.991924273351 -0.000000001046 -903.991924273431 -0.000000000080 -903.991924273417 0.000000000014 -903.991924273 8 9.001179330503e+02 -3.955271342505e+03 1.237184011391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.482555 -18.802131 -18.784930 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0.477754 0.500635 0.508764 0.519884 0.529673 0.557822 0.643340 0.656084 0.667147 0.711951 0.753729 0.763283 0.788586 0.811732 0.836882 0.846795 0.858553 0.865010 0.883054 0.889706 0.916107 0.938260 0.952115 0.985000 1.006352 1.026214 1.032131 1.048274 1.066487 1.072335 1.082713 1.087447 1.093259 1.105343 1.108360 1.127005 1.137014 1.152263 1.162149 1.186768 1.260423 1.375486 1.633048 1.659181 1.693585 1.723163 4.956786 4.963052 5.015010 5.565147 22.342436 22.465519 22.490991 22.581222 22.590457 22.600757 22.615357 22.633424 41.502280 41.519168 41.526126 41.544962 142.911475 92.155770 29.115768 29.116545 29.116934 29.117214 15.958794 15.957395 15.959816 15.953602 15.956583 15.955623 15.955492 15.955491 13.060256 12.094929 12.098264 12.099158 2.473481 2.535221 2.818405 2.857925 1.568802 1.541055 1.344244 1.325470 1.323689 1.685561 1.856436 1.770696 1.496643 1.531251 1.279392 1.440099 1.691819 2.134710 1.723901 1.061708 0.999449 1.206662 1.185892 1.220887 1.283006 1.197032 1.244952 1.305713 1.475974 1.334433 2.032609 1.892093 1.598456 1.758309 2.082909 2.274224 2.419155 2.459068 2.215987 2.342066 1.714445 1.598231 2.120475 1.214789 1.190578 1.208798 1.378826 1.323166 1.267208 0.773066 0.944715 1.634495 1.203339 1.393031 1.366560 1.131950 1.366254 1.314741 1.327912 1.132697 1.085104 1.219208 1.903137 1.287098 1.273586 1.744153 1.482625 1.634957 1.530425 1.563285 1.381741 1.557867 1.488128 1.472964 1.523196 1.725725 1.597414 1.523781 1.589777 1.637991 1.364374 2.136264 2.487961 1.601751 1.446801 2.084465 1.801767 2.486463 2.038854 2.337413 2.329879 2.374455 3.221254 2.600246 2.336546 2.466840 2.632596 2.519312 2.232642 2.597090 2.615649 2.525142 2.620523 2.677951 2.898779 2.761348 2.971030 2.847405 2.913965 2.836419 2.803603 3.042654 3.048562 2.875729 2.709289 2.768182 2.709475 2.684260 2.501046 2.643084 2.574719 2.621223 2.662058 2.672968 2.691675 2.699566 2.944975 2.685887 2.686002 2.660779 2.674245 2.892084 5.094461 5.117853 5.208278 5.254804 9.667890 9.666152 9.774906 22.095241 57.405005 57.398352 57.404364 57.398124 57.392592 57.393287 57.383338 57.387033 105.850603 105.847379 105.845133 105.842793 369.838755 9.001179330503D+02 PT5806S 2017-06-15T12:48:26.000+02:00 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 27 28 29 Si O O O O C C C C C C C C H H H H H H H H H H H H H H H H 1.400237 -0.579647 -0.233257 -0.182908 -0.183676 -1.043197 -1.043027 -1.032104 0.273222 -0.611011 0.244845 -0.236893 -0.682722 0.239382 0.239596 0.273204 0.239678 0.239434 0.272686 0.245262 0.245281 0.242277 0.273511 0.273333 0.226540 0.226578 0.216667 0.228368 0.228342 0.00000 -10.03744 -10.02823 -9.95291 -9.92621 -9.89314 -9.88334 -9.88089 -9.88055 -5.10117 -3.51491 -3.50999 -3.50989 -1.00526 -0.99469 -0.92700 -0.91423 -0.72316 -0.68868 -0.65773 -0.62420 -0.62241 -0.58433 -0.54253 -0.50237 -0.45702 -0.44387 -0.42662 -0.42178 -0.41240 -0.39457 -0.38699 -0.37441 -0.37411 -0.36479 -0.36121 -0.35911 -0.35477 -0.35090 -0.34746 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41.51917 41.52613 41.54496 142.91147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.48255 -18.80213 -18.78493 -18.75987 -18.75770 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0.31571 -0.97190 1.74497 -0.61726 -0.32874 -0.12917 -0.04263 -0.19795 0.27600 -0.05439 -0.03871 0.05641 -0.01741 0.23692 0.04057 0.01514 -0.05615 0.03064 0.04415 0.00985 -0.00524 0.00412 -0.01601 -0.02160 0.00804 -0.09270 -0.00098 -0.00578 0.00606 -0.12159 0.05876 -0.00020 -0.00733 -0.00335 0.00354 -0.00295 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74957 1.22052 0.89682 1.08468 0.82718 0.26102 1.96888 1.97546 1.97686 0.01367 0.01006 0.00935 0.35625 0.44432 0.46049 0.11757 0.11127 0.13687 1.13231 0.85950 0.93047 0.93158 1.02214 1.22281 1.19952 0.27215 0.47719 0.49872 1.13243 0.85925 0.95496 0.89086 1.05878 1.20977 1.14134 0.25349 0.42934 0.32689 1.13254 0.85915 0.97517 0.86144 1.28743 1.05230 1.03592 0.44855 0.22121 0.37935 1.13255 0.85915 0.97809 0.85362 1.23388 1.03877 1.10071 0.39877 0.36491 0.27567 1.17414 0.81445 0.70313 0.83929 0.91876 0.92603 0.91980 0.23718 0.25640 0.24571 1.17414 0.81445 0.70315 0.83894 0.91752 0.92161 0.92535 0.23685 0.24302 0.26061 1.17414 0.81447 0.70454 0.82942 0.92238 0.92428 0.91742 0.24943 0.25527 0.23887 1.17468 0.81406 0.80766 0.22679 0.82375 0.86695 0.73033 0.04612 0.06538 0.15262 1.17419 0.81410 0.72699 0.69529 0.85245 0.90645 0.95659 0.09135 0.16050 0.21035 1.17465 0.81399 0.80684 0.24061 0.86840 0.75609 0.80699 0.05358 0.13299 0.06315 1.17444 0.81424 0.75123 0.59990 0.72484 0.91162 0.93792 0.06176 0.16258 0.08421 1.17422 0.81437 0.72627 0.68234 0.92051 0.93294 0.86764 0.20398 0.22509 0.12756 0.50162 0.25269 0.50125 0.26187 0.49953 0.22148 0.50131 0.26165 0.50174 0.25359 0.49961 0.22212 0.50164 0.24565 0.50174 0.24658 0.50147 0.26369 0.50175 0.23272 0.50164 0.23485 0.51288 0.26035 0.51230 0.25118 0.50726 0.28201 0.50841 0.25681 0.50899 0.26383 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 27 28 29 Si O O O O C C C C C C C C H H H H H H H H H H H H H H H H 1.379156 -0.546393 -0.257107 -0.253059 -0.236106 -1.034905 -1.035638 -1.030216 0.291677 -0.588249 0.282725 -0.222749 -0.674923 0.245684 0.236875 0.278992 0.237048 0.244668 0.278275 0.252709 0.251688 0.234840 0.265532 0.263511 0.226763 0.236516 0.210729 0.234777 0.227178 0.00000 7.69891996e-01 -4.02890955e-01 -9.33111619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9569 -1.0240 -2.3717 3.2409 -66.5013 -85.5077 -91.7283 1.1149 5.8346 -1.6124 14.7445 -4.2619 -10.4826 1.1149 5.8346 -1.6124 -84.2384 59.1895 -75.9155 -30.3191 34.6728 -42.7773 0.4748 17.4545 -17.3267 0.3673 -4261.8410 -513.1510 -815.1305 -19.7864 98.7849 -23.1315 52.7750 135.5332 56.7675 -874.8383 -961.5725 -202.5686 11.4419 11.8215 -23.5053 0 -903.9919243 6.826E-9 2.442E-5 10.9621541,-3.168622,-7.7935321,0.8288968,4.3379048,-1.1987675 C01 [X(C8H16O4Si1)] 0.769892 -0.402891 -0.9331116 @ -0.000041485 -0.000022181 -0.000000667 -0.000004583 0.000049787 -0.000029690 -0.000003149 -0.000021613 -0.000035767 -0.000022609 0.000068224 -0.000010546 0.000024903 -0.000024049 -0.000033703 -0.000001255 0.000004327 0.000016955 0.000014934 0.000010129 -0.000010769 0.000020120 0.000000954 -0.000000185 0.000039063 -0.000132743 0.000049299 0.000049041 0.000052217 -0.000025809 -0.000020592 0.000044687 0.000060364 -0.000023310 0.000014627 0.000009762 0.000004376 0.000011005 -0.000003372 0.000002651 -0.000004738 -0.000002694 0.000003196 -0.000003827 -0.000006445 0.000003609 -0.000002196 -0.000004077 -0.000003808 -0.000003606 -0.000001225 -0.000002273 -0.000005937 -0.000002493 -0.000006083 -0.000007726 0.000003497 -0.000001357 -0.000002446 0.000000780 -0.000004991 -0.000004429 -0.000002882 -0.000006682 -0.000000544 -0.000002387 -0.000004478 -0.000008387 0.000007027 -0.000015744 -0.000012998 0.000008968 -0.000002730 0.000000515 0.000003212 0.000008421 -0.000001648 0.000002173 -0.000004739 -0.000001529 0.000006815 -0.000004743 0.000003996 0.000000177 0.000004298 0.000000130 0.000003682 188.16869999999994 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000087655 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16869999999994 0 1 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18663.inp" -scrdir="/scratch/" chk=000087655-Freq.chk nprocshared=4 mem=3GB #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 000087655 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 28 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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| 0.000167 0.000038 0.059295 0.021039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.916068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.9774412401 170 388 170 55 55 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 29 29 29 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 0 0 0 188.16869999999994 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.814579 0.000000 5.836873 4.336443 0.000000 3.119130 2.321302 3.274753 0.000000 6.119083 4.573830 2.332355 3.521660 0.000000 1.898814 3.000877 6.579292 3.431424 6.297867 0.000000 1.898686 2.997662 5.928167 3.425944 6.792491 3.170788 0.000000 1.895782 2.859169 7.115879 4.836803 7.379752 3.167367 3.166960 0.000000 2.822056 1.375752 3.148803 1.254451 3.371584 3.545417 3.543198 4.200818 0.000000 4.146670 2.390689 2.390007 2.481083 2.468568 4.908357 4.915669 5.160034 1.531214 0.000000 5.350460 3.735459 1.391361 2.860509 1.250648 5.863841 5.870305 6.579862 2.530768 1.519064 0.000000 7.130411 5.729473 1.496502 4.289070 2.762456 7.689623 7.080366 8.528016 4.454540 3.779852 2.449343 0.000000 7.755276 6.487651 2.424911 5.101387 4.250634 8.516622 7.357050 9.129317 5.318840 4.795653 3.718341 1.524738 0.000000 2.516193 3.202166 6.829522 3.884363 6.216813 1.104681 4.118782 3.345503 3.785676 4.925505 5.921745 7.961617 8.932873 0.000000 2.513320 3.965020 7.586157 4.381787 7.372465 1.106086 3.428719 3.449970 4.583797 5.984043 6.934136 8.667523 9.422405 1.787229 0.000000 2.505583 3.234761 6.105074 2.862865 5.769257 1.103468 3.360560 4.105923 3.333511 4.730399 5.429243 7.064709 7.910570 1.790688 1.792069 0.000000 2.514169 3.962935 7.001730 4.378967 7.820256 3.431465 1.106030 3.448992 4.582954 5.990848 6.940707 8.106161 8.336814 4.439542 3.324779 3.713599 0.000000 2.515077 3.194248 5.816692 3.872751 6.980333 4.118047 1.104690 3.345635 3.778300 4.932582 5.927147 7.016365 7.134934 4.964385 4.437492 4.355691 1.787666 0.000000 2.503676 3.231099 5.396439 2.855328 6.306261 3.357212 1.103456 4.104575 3.330650 4.738079 5.436423 6.395698 6.644835 4.354009 3.706912 3.174129 1.792752 1.791007 0.000000 2.509282 3.044793 7.314572 5.144329 7.278274 3.357440 4.111290 1.104316 4.377877 5.143632 6.598376 8.740713 9.486073 3.161381 3.738107 4.337195 4.457638 4.337317 4.943738 0.000000 2.509211 3.052500 7.004370 5.147244 7.535065 4.112338 3.348834 1.104309 4.385357 5.159635 6.612507 8.455301 8.931734 4.342241 4.454992 4.946302 3.723847 3.152620 4.330851 1.786214 0.000000 2.515301 3.854139 8.093501 5.622793 8.370817 3.438508 3.446763 1.105483 5.142474 6.206904 7.589450 9.473974 10.027908 3.695604 3.359453 4.449083 3.367666 3.709645 4.454224 1.788688 1.788716 0.000000 4.377532 2.634682 3.300260 3.164949 2.650488 4.946702 5.502268 5.149589 2.149083 1.102614 2.153426 4.574926 5.721890 4.717328 6.040355 4.885230 6.525032 5.594610 5.447797 4.897340 5.233461 6.213865 0.000000 4.370874 2.618825 2.523721 3.173373 3.276604 5.489539 4.961441 5.132344 2.145982 1.103212 2.171189 4.000391 4.747382 5.575603 6.513716 5.441362 6.053454 4.733287 4.907681 5.190770 4.895973 6.201942 1.786009 0.000000 7.852970 6.322159 2.120930 5.065453 2.704216 8.372746 7.980723 9.149071 5.077344 4.132545 2.716601 1.105181 2.201773 8.523235 9.395397 7.779573 9.031583 7.907655 7.355940 9.252231 9.065707 10.142752 4.730982 4.346809 0.000000 7.079294 5.826965 2.116177 4.038362 2.702867 7.384746 7.031477 8.630126 4.472834 4.060616 2.684949 1.104697 2.200993 7.672187 8.326842 6.636830 8.001238 7.128918 6.241030 8.845736 8.690099 9.523167 4.810122 4.523677 1.790886 0.000000 8.747652 7.516488 3.397724 5.978253 4.895491 9.400787 8.305596 10.180698 6.300384 5.784413 4.580295 2.164621 1.105317 9.819434 10.289486 8.721141 9.250163 8.122914 7.526581 10.535662 10.012304 11.064385 6.662813 5.804578 2.554257 2.549476 0.000000 7.243573 6.176260 2.672650 4.702937 4.667882 8.041286 6.621842 8.682603 5.064291 4.849418 3.982196 2.176183 1.103199 8.577141 8.871403 7.425908 7.543212 6.396760 5.857365 9.150588 8.493178 9.508906 5.874711 4.792743 3.113710 2.547658 1.791019 0.000000 8.009889 6.654606 2.684390 5.616737 4.674550 8.964808 7.629818 9.207877 5.613900 4.918922 4.011251 2.179572 1.103528 9.354089 9.888674 8.469638 8.635597 7.262369 7.040061 9.553626 8.886661 10.138407 5.819069 4.636162 2.549271 3.115595 1.791001 1.790420 0.000000 C8H16O4Si 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 0 0 0 188.16869999999994 AuxInfo=1/0/N:13,6,7,8,12,10,11,9,5,4,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.1,10.1/rA:29SiOOO1O1CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;s2s4;s9;s3s5s10;s3;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3719585 0.2723614 0.2574332 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= 6555 NPrTT= 32198 LenC2= 5845 LenP2D= 18594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.35D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -903.498529203596 -903.657012576260 -0.158483372665 -903.723388390487 -0.066375814227 -903.056375035541 0.667013354946 -903.946967204700 -0.890592169158 -903.989071953501 -0.042104748801 -903.991560638450 -0.002488684949 -903.991815266971 -0.000254628520 -903.991847462666 -0.000032195695 -903.991854900502 -0.000007437837 -903.991898932657 -0.000044032155 -903.991898994447 -0.000000061790 -903.991899026346 -0.000000031899 -903.991899132571 -0.000000106225 -903.991899149390 -0.000000016819 -903.991899149720 -0.000000000330 -903.991899149729 -0.000000000009 -903.991899149742 -0.000000000013 -903.991899150 18 9.001179540253e+02 -3.955271084025e+03 1.237183789610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148985. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.03D-15 1.11D-09 XBig12= 1.27D+02 4.99D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 8.21D+01 2.98D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 1.31D-01 3.89D-02. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 6.21D-05 7.38D-04. 47 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 4.18D-09 6.26D-06. 4 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 2.60D-13 5.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.523 -4.079 115.480 -5.693 -0.385 107.208 193.806 -3.261 194.059 -18.656 -1.604 192.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057S 2017-06-15T12:52:57.000+02:00 -65.48256 -18.80214 -18.78494 -18.75987 -18.75771 -10.03744 -10.02824 -9.95291 -9.92622 -9.89313 -9.88334 -9.88089 -9.88053 -5.10118 -3.51491 -3.51000 -3.50990 -1.00527 -0.99470 -0.92700 -0.91424 -0.72316 -0.68868 -0.65773 -0.62420 -0.62241 -0.58434 -0.54253 -0.50237 -0.45702 -0.44388 -0.42662 -0.42178 -0.41240 -0.39457 -0.38699 -0.37441 -0.37410 -0.36479 -0.36120 -0.35911 -0.35477 -0.35090 -0.34746 -0.34623 -0.33618 -0.31489 -0.29995 -0.29331 -0.29104 -0.27362 -0.25862 -0.25224 -0.22722 -0.22371 -0.04728 -0.04630 0.02215 0.04902 0.06000 0.06898 0.07516 0.09309 0.10396 0.11147 0.11882 0.12440 0.12737 0.14967 0.15575 0.15696 0.16468 0.16750 0.17330 0.17589 0.17867 0.18382 0.18873 0.18936 0.19362 0.19675 0.19947 0.21171 0.23234 0.24663 0.25161 0.25480 0.26485 0.26744 0.27261 0.27466 0.28061 0.28750 0.29985 0.32036 0.33382 0.34228 0.34377 0.35800 0.36500 0.38054 0.38359 0.40571 0.44384 0.44714 0.46750 0.47318 0.47774 0.50064 0.50874 0.51984 0.52964 0.55782 0.64335 0.65607 0.66719 0.71196 0.75373 0.76329 0.78858 0.81172 0.83688 0.84680 0.85856 0.86499 0.88304 0.88972 0.91609 0.93825 0.95209 0.98501 1.00634 1.02621 1.03213 1.04828 1.06648 1.07233 1.08271 1.08744 1.09325 1.10534 1.10837 1.12701 1.13700 1.15227 1.16216 1.18676 1.26042 1.37549 1.63304 1.65919 1.69358 1.72316 4.95678 4.96305 5.01499 5.56513 22.34243 22.46551 22.49099 22.58123 22.59047 22.60077 22.61536 22.63342 41.50227 41.51916 41.52612 41.54496 142.91147 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 27 28 29 Si O O O O C C C C C C C C H H H H H H H H H H H H H H H H 1.379385 -0.546442 -0.257070 -0.253076 -0.236075 -1.034974 -1.035636 -1.030243 0.291737 -0.588253 0.282671 -0.222841 -0.674891 0.245649 0.236837 0.278941 0.237069 0.244682 0.278282 0.252688 0.251684 0.234819 0.265530 0.263518 0.226787 0.236539 0.210730 0.234776 0.227178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O O O C C C C C C C C 1.379385 -0.546442 -0.257070 -0.253076 -0.236075 -0.273547 -0.275603 -0.291052 0.291737 -0.059205 0.282671 0.240485 -0.002208 0.00000 7.98569927e-01 7.38918932e-01 -6.64765875e-01 1.45522836e+02 -4.07853648e+00 1.15480389e+02 -5.69309573e+00 -3.85015864e-01 1.07208068e+02 -10.8166 -0.0015 -0.0015 -0.0013 3.4844 11.9546 16.2073 24.3766 50.5746 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 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|A|A|A|A|A|A|A|A|A 14.6240 24.3094 50.5290 61.0389 67.8319 77.2762 111.7384 113.2686 136.9062 147.6462 166.5864 175.2783 183.1302 188.5706 202.2401 234.6784 259.3192 260.0221 289.5624 344.1850 393.2825 543.1492 552.0473 572.5660 623.9673 662.4877 711.0098 715.5737 755.8300 762.4665 789.2060 800.2855 818.5135 820.0908 893.3734 919.0594 921.7228 929.4123 938.8270 948.8847 1028.5913 1114.1867 1131.2067 1136.8742 1167.4714 1243.1025 1251.4630 1300.6084 1302.7813 1305.9198 1317.1771 1359.3988 1401.7727 1425.3806 1433.8973 1445.4382 1446.3843 1446.4967 1451.6994 1463.7903 1464.7723 1474.3299 1486.8713 1615.5533 1650.7741 2987.7362 2988.8426 2990.6557 2996.1210 3011.5503 3037.1065 3070.7879 3087.3683 3088.1331 3092.7047 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