Gaussian 09 GINC-KIMIK2125 CBGUSER 000066111 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.139 0 1 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12671.inp" -scrdir="/scratch/" chk=000066111.chk nprocshared=8 mem=31GB #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 000066111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 2 3 4 5 7 8 9 10 11 12 13 14 15 6 16 1.8761 1.876 1.876 1.8797 1.0941 1.0941 1.0941 1.0941 1.0942 1.0941 1.0941 1.094 1.094 1.1999 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 109.218 109.2306 109.7069 109.2274 109.7222 109.7189 110.7347 110.7388 110.6216 108.2552 108.1982 108.1966 110.6321 110.7348 110.7378 108.1984 108.1931 108.2483 110.7348 110.7379 110.629 108.2513 108.1917 108.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 1 5 1 5 5 6 5 6 6 16 6 16 14 13 14 13 -1 -1 -2 -2 179.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.005 179.977 180.0052 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 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 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 179.6561 -60.2452 59.7058 60.2522 -179.6492 -59.6982 -60.0477 60.0509 -179.998 -59.7078 60.2497 -179.6608 59.6981 179.6556 -60.2549 -179.9946 -60.0371 60.0524 179.6507 -60.2561 59.7035 60.2525 -179.6542 -59.6946 -60.0568 60.0365 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8670 LenC2= 1803 LenP2D= 6286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.82D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01033 0.01085 0.01085 0.01871 0.02080 0.03962 0.05308 0.05515 0.06032 0.06036 0.06042 0.06044 0.06046 0.06774 0.07391 0.07588 0.12917 0.14471 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16011 0.18266 0.18289 0.19771 0.20753 0.20937 0.20939 0.33956 0.34338 0.34339 0.34340 0.34341 0.34342 0.34346 0.34351 0.35510 0.38228 1.05653 RFO step: Lambda=-5.82495669D-08. 1 2 0.00031339 0.00000011 0.00000140 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.61160 3.61164 3.61162 3.54026 2.08748 2.08754 2.08946 2.08943 2.08753 2.08754 2.08752 2.08754 2.08948 2.34435 2.03394 1.93268 1.93404 1.88735 1.93312 1.88752 1.88732 1.93514 1.93448 1.93184 1.88428 1.88825 1.88813 1.93137 1.93487 1.93537 1.88810 1.88817 1.88423 1.93424 1.93527 1.93222 1.88419 1.88812 1.88808 3.14152 3.14146 3.14185 3.14244 -3.10747 -1.01505 1.08004 1.02333 3.11576 -1.07234 -1.04234 1.05009 -3.13801 -1.07664 1.01835 3.11113 1.07627 -3.11192 -1.01915 3.14152 -1.04667 1.04610 -3.11440 -1.02216 1.07362 1.01665 3.10889 -1.07851 -1.04872 1.04352 3.13931 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00013 -0.00014 -0.00010 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00025 -0.00027 0.00026 -0.00025 0.00027 0.00026 0.00021 0.00021 -0.00012 -0.00014 -0.00009 -0.00009 -0.00011 0.00021 0.00020 -0.00009 -0.00009 -0.00014 0.00021 0.00021 -0.00012 -0.00014 -0.00009 -0.00009 0.00003 0.00012 -0.00003 -0.00074 -0.00044 -0.00034 -0.00038 0.00023 0.00033 0.00029 -0.00009 0.00001 -0.00004 0.00034 0.00030 0.00039 -0.00034 -0.00038 -0.00029 0.00000 -0.00004 0.00005 -0.00035 -0.00025 -0.00030 0.00031 0.00042 0.00036 -0.00003 0.00007 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00008 0.00014 0.00014 0.00008 0.00007 0.00008 0.00007 0.00014 0.00002 0.00003 0.00003 0.00010 -0.00006 0.00005 -0.00004 -0.00009 0.00009 0.00005 0.00010 -0.00016 -0.00004 -0.00005 0.00008 0.00008 0.00009 -0.00005 -0.00005 -0.00016 0.00005 0.00008 0.00011 -0.00016 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00039 0.00028 0.00032 0.00023 0.00012 0.00016 0.00032 0.00021 0.00025 -0.00010 -0.00006 -0.00015 0.00008 0.00012 0.00003 -0.00001 0.00003 -0.00006 -0.00010 -0.00022 -0.00014 -0.00024 -0.00036 -0.00029 -0.00017 -0.00029 -0.00022 -0.00016 -0.00016 -0.00016 -0.00011 0.00009 0.00009 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00010 0.00004 0.00002 -0.00022 -0.00016 0.00020 -0.00019 0.00023 0.00018 0.00030 0.00026 -0.00002 -0.00030 -0.00013 -0.00013 -0.00003 0.00028 0.00029 -0.00013 -0.00014 -0.00030 0.00026 0.00029 -0.00001 -0.00030 -0.00013 -0.00013 0.00001 0.00013 -0.00004 -0.00078 -0.00005 -0.00005 -0.00006 0.00047 0.00046 0.00045 0.00023 0.00022 0.00021 0.00024 0.00024 0.00024 -0.00026 -0.00026 -0.00026 -0.00001 -0.00002 -0.00001 -0.00045 -0.00047 -0.00045 0.00008 0.00006 0.00008 -0.00020 -0.00022 -0.00020 3.61144 3.61148 3.61145 3.54014 2.08757 2.08763 2.08956 2.08953 2.08761 2.08762 2.08761 2.08763 2.08959 2.34439 2.03396 1.93247 1.93388 1.88755 1.93293 1.88775 1.88750 1.93544 1.93474 1.93182 1.88398 1.88812 1.88800 1.93134 1.93515 1.93566 1.88796 1.88804 1.88393 1.93450 1.93555 1.93221 1.88389 1.88798 1.88795 3.14154 3.14159 3.14181 3.14166 -3.10752 -1.01510 1.07998 1.02380 3.11621 -1.07189 -1.04211 1.05030 -3.13780 -1.07640 1.01859 3.11136 1.07601 -3.11218 -1.01940 3.14150 -1.04669 1.04608 -3.11485 -1.02263 1.07317 1.01673 3.10895 -1.07843 -1.04892 1.04330 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000019 0.000840 0.000313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.737626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 2 3 4 5 7 8 9 10 11 12 13 14 15 6 16 1.9112 1.9112 1.9112 1.8734 1.1046 1.1047 1.1057 1.1057 1.1047 1.1047 1.1047 1.1047 1.1057 1.2406 1.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 110.7347 110.8123 108.1373 110.7599 108.1472 108.1357 110.8755 110.8375 110.6862 107.9614 108.1888 108.1819 110.6596 110.86 110.8883 108.18 108.1845 107.9586 110.8239 110.8826 110.7078 107.9563 108.181 108.1789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 1 5 1 5 6 5 6 16 6 14 13 14 -1 -1 -2 179.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9926 180.0147 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 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 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 -178.0451 -58.1579 61.8817 58.6324 178.5196 -61.4408 -59.7218 60.1655 -179.7949 -61.687 58.3474 178.2544 61.6657 -178.2999 -58.3929 179.9956 -59.97 59.9371 -178.4422 -58.5657 61.5141 58.2499 178.1264 -61.7939 -60.0871 59.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.139 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.876072 0.000000 1.876050 3.058800 0.000000 1.876021 3.059015 3.058937 0.000000 1.879700 3.071030 3.071299 3.071213 0.000000 3.079600 4.111140 4.111291 4.111053 1.199900 0.000000 2.483979 1.094109 4.013784 3.269266 3.280954 4.170642 0.000000 2.484055 1.094138 3.269011 4.014003 3.281055 4.170824 1.773189 0.000000 2.482472 1.094138 3.262670 3.262879 4.023310 5.126662 1.772551 1.772557 0.000000 2.482593 3.262845 1.094137 3.262948 4.023601 5.126849 4.266487 3.567237 3.088940 0.000000 2.483990 3.268986 1.094151 4.013920 3.281214 4.170868 4.274263 3.102262 3.567106 1.772586 0.000000 2.484008 4.013823 1.094119 3.269249 3.281377 4.170885 4.875616 4.274312 4.266352 1.772502 1.773131 0.000000 2.483940 4.013961 3.269176 1.094117 3.281265 4.170625 4.274535 4.875731 4.266485 3.567363 4.274462 3.102599 0.000000 2.483911 3.269305 4.013830 1.094019 3.281108 4.170539 3.102715 4.274610 3.567379 4.266510 4.875606 4.274434 1.773056 0.000000 2.482458 3.262994 3.262831 1.094041 4.023420 5.126544 3.567443 4.266627 3.089138 3.089118 4.266506 3.567309 1.772406 1.772420 0.000000 4.144600 5.093486 5.093625 5.093317 2.264900 1.065000 5.068545 5.068764 6.136368 6.136538 5.068796 5.068764 5.068433 5.068360 6.136169 0.000000 3.1839259 1.9069116 1.9068220 -9.86646 -5.06648 -3.47792 -3.47609 -3.47609 -0.67568 -0.64998 -0.61482 -0.61479 -0.49059 -0.44040 -0.37936 -0.36597 -0.36596 -0.34918 -0.34916 -0.33837 -0.31132 -0.27667 -0.27665 -0.24178 -0.24178 -0.00265 -0.00263 0.07139 0.09155 0.10093 0.10095 0.11487 0.12926 0.15077 0.15079 0.16692 0.19200 0.19201 0.19407 0.19410 0.19868 0.21829 0.23743 0.26511 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0.00009 -0.00058 0.32702 -0.00045 0.00073 2.44784 0.67542 0.81057 -2.21354 0.00018 0.00055 -1.60693 -0.00005 -0.00009 -0.42576 0.00046 0.00033 0.00046 0.00010 0.00011 -0.62553 -3.24279 0.00015 -0.00006 0.38631 -0.22524 -0.13617 -0.01162 0.00000 0.00000 -0.10789 -0.04584 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74950 1.22063 0.89521 1.08664 0.80936 0.24024 1.97218 1.97707 1.97707 0.01143 0.00920 0.00920 0.41708 0.46204 0.46203 0.11236 0.14908 0.14914 1.17412 0.81444 0.70598 0.81981 0.91606 0.92849 0.93584 0.22963 0.24637 0.25534 1.17412 0.81444 0.70597 0.81987 0.91605 0.92235 0.94200 0.22967 0.23890 0.26284 1.17412 0.81444 0.70598 0.81983 0.91611 0.94568 0.91874 0.22966 0.26730 0.23439 1.17466 0.81382 0.73964 0.62928 0.99722 0.77005 0.77006 -0.02839 0.17380 0.17380 1.17458 0.81389 0.74740 0.58950 1.00307 0.78039 0.78040 0.08972 0.23980 0.23980 0.50660 0.24717 0.50659 0.24718 0.50661 0.25650 0.50661 0.25647 0.50659 0.24718 0.50660 0.24716 0.50660 0.24717 0.50663 0.24709 0.50664 0.25641 0.50666 0.22106 0.6129 0.0012 -0.0005 0.6129 -40.4298 -46.2115 -46.2120 0.0003 0.0000 0.0001 3.8546 -1.9271 -1.9276 0.0003 0.0000 0.0001 -48.7412 -3.5570 1.4434 -8.3428 0.0041 -0.0035 -8.3447 3.5550 -1.4452 -0.0001 -451.6181 -307.4366 -307.4047 0.0024 0.0142 -3.2271 0.0017 1.3097 0.0026 -163.0281 -163.0252 -102.4754 0.0008 -1.3139 3.2328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.139 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.911176 0.000000 1.911198 3.145097 0.000000 1.911184 3.146556 3.145582 0.000000 1.873424 3.064549 3.064759 3.064525 0.000000 3.114002 4.129656 4.130106 4.129727 1.240578 0.000000 2.525356 1.104647 4.103255 3.352708 3.274512 4.178701 0.000000 2.524862 1.104680 3.346429 4.104194 3.277691 4.183093 1.786946 0.000000 2.523511 1.105694 3.375346 3.373411 4.030598 5.162264 1.790341 1.790291 0.000000 2.523156 3.373291 1.105678 3.373697 4.030535 5.162459 4.387120 3.666727 3.231534 0.000000 2.525183 3.348338 1.104672 4.103583 3.276632 4.181783 4.354307 3.174679 3.671973 1.790248 0.000000 2.525572 4.103438 1.104677 3.349756 3.276795 4.181898 4.965564 4.353668 4.388215 1.790304 1.786932 0.000000 2.524675 4.104052 3.347559 1.104669 3.276780 4.182142 4.359198 4.965277 4.385845 3.668082 4.354548 3.176902 0.000000 2.525484 3.352287 4.103738 1.104679 3.275177 4.179620 3.184105 4.359303 3.671537 4.387280 4.965607 4.355978 1.786905 0.000000 2.523824 3.374370 3.375534 1.105707 4.030770 5.162471 3.673393 4.386505 3.229106 3.231668 4.388188 3.672717 1.790283 1.790267 0.000000 4.190316 5.118096 5.118947 5.118185 2.316892 1.076314 5.079373 5.084523 6.177989 6.178570 5.083388 5.083456 5.083520 5.080380 6.178188 0.000000 3.0168738 1.8832306 1.8826050 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 1830 NPrTT= 8670 LenC2= 1803 LenP2D= 6264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.99D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -485.251784358862 -485.353101567612 -0.101317208750 -485.525960715397 -0.172859147785 -485.526586104056 -0.000625388659 -485.527607404029 -0.001021299973 -485.527861471560 -0.000254067530 -485.527864972899 -0.000003501340 -485.527954586628 -0.000089613729 -485.527954629962 -0.000000043334 -485.527954624175 0.000000005787 -485.527954632131 -0.000000007956 -485.527954632838 -0.000000000707 -485.527954632883 -0.000000000045 -485.527954632890 -0.000000000006 -485.527954633 14 4.838141971267e+02 -1.694809940415e+03 4.499166375368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623878. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41126922e-01 4.52700998e-04 -2.01329518e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006557643 -0.000040004 0.000018009 -0.002590626 -0.002831205 0.003689996 -0.002604401 -0.001807140 -0.004303574 -0.002634836 0.004600294 0.000513980 0.085882764 0.000010559 -0.000002271 -0.074772176 0.000007166 -0.000007808 -0.001792663 0.001102647 0.006840744 -0.001775416 -0.006877651 0.000699690 0.007236297 0.000085027 -0.000050820 0.007211742 0.000036695 0.000100183 -0.001766995 -0.006465211 -0.002449747 -0.001783253 0.002817446 -0.006356706 -0.001793839 0.005336261 -0.004392743 -0.001791163 0.004128110 0.005674369 0.007293603 -0.000103422 0.000027817 -0.007761394 0.000000429 -0.000001120 0.085882764 0.016845444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.533503506725 -485.533508999542 -0.000005492817 -485.533509007847 -0.000000008304 -485.533509011634 -0.000000003787 -485.533509027499 -0.000000015865 -485.533509028025 -0.000000000526 -485.533509028035 -0.000000000010 -485.533509028038 -0.000000000003 -485.533509028 8 4.833985196034e+02 -1.686802413169e+03 4.461367710921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623878. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 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 O O O 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 -65.451613 -9.902271 -9.889441 -9.873440 -9.873428 -9.873410 -5.072144 -3.483824 -3.481824 -3.481824 -0.667233 -0.642688 -0.612286 -0.612245 -0.492445 -0.439097 -0.375721 -0.362635 -0.362584 -0.348012 -0.348001 -0.337891 -0.309658 -0.276946 -0.276924 -0.236244 -0.236233 -0.010663 -0.010655 0.061437 0.086033 0.093466 0.093580 0.108456 0.123824 0.147248 0.147394 0.164554 0.185410 0.185638 0.189684 0.190013 0.197388 0.208077 0.237458 0.261172 0.261182 0.274801 0.274854 0.289732 0.322858 0.345365 0.345470 0.351125 0.351151 0.397724 0.485934 0.486071 0.517347 0.565681 0.565787 0.602942 0.813073 0.848031 0.867491 0.890760 0.891022 0.947595 1.019272 1.019464 1.088409 1.090776 1.095607 1.095938 1.149085 1.149376 1.204817 1.304726 5.007613 5.007988 5.026727 5.551597 22.437314 22.588839 22.596593 22.596749 22.760477 142.896580 92.155608 15.953094 15.954973 15.956201 15.956212 15.956221 13.057516 12.092956 12.095578 12.095562 1.679174 1.400328 1.318814 1.318887 1.358535 1.398923 0.988866 0.923767 0.923906 0.956481 0.956455 0.998056 1.399424 1.237400 1.237366 1.164429 1.164528 1.219744 1.219913 1.172277 1.691413 1.053640 1.054171 1.051981 1.381698 0.902326 0.903488 0.952605 1.285520 1.281450 0.944653 0.941016 1.190880 1.303415 1.075814 1.500674 1.500935 1.454487 1.453558 1.772395 1.272288 1.464388 1.474535 1.325476 1.316669 1.119856 1.963995 1.962013 2.293661 2.068045 2.070461 1.959019 3.605162 2.760654 2.855083 2.816693 2.818021 3.089221 2.720655 2.721244 2.635339 2.573147 2.559972 2.560166 2.608657 2.608623 2.562100 3.235572 9.676942 9.677148 9.686600 22.177223 57.358640 57.398838 57.391891 57.391895 57.438706 369.789158 4.833985196034D+02 PT336.800S 2017-05-31T01:22:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Si C C C C C H H H H H H H H H H 1.290538 -1.026073 -1.026214 -1.026237 -0.213953 -0.458556 0.246229 0.246227 0.236892 0.236925 0.246237 0.246241 0.246236 0.246281 0.236954 0.272273 0.00000 -9.87341 -5.07214 -3.48382 -3.48182 -3.48182 -0.66723 -0.64269 -0.61229 -0.61225 -0.49245 -0.43910 -0.37572 -0.36263 -0.36258 -0.34801 -0.34800 -0.33789 -0.30966 -0.27695 -0.27692 -0.23624 -0.23623 -0.01066 -0.01066 0.06144 0.08603 0.09347 0.09358 0.10846 0.12382 0.14725 0.14739 0.16455 0.18541 0.18564 0.18968 0.19001 0.19739 0.20808 0.23746 0.26117 0.26118 0.27480 0.27485 0.28973 0.32286 0.34537 0.34547 0.35113 0.35115 0.39772 0.48593 0.48607 0.51735 0.56568 0.56579 0.60294 0.81307 0.84803 0.86749 0.89076 0.89102 0.94759 1.01927 1.01946 1.08841 1.09078 1.09561 1.09594 1.14908 1.14938 1.20482 1.30473 5.00761 5.00799 5.02673 5.55160 22.43731 22.58884 22.59659 22.59675 22.76048 142.89658 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 O|O|O|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 -65.45161 -9.90227 -9.88944 -9.87344 -9.87343 -9.87341 -5.07214 -3.48382 -3.48182 -3.48182 -0.66723 -0.64269 -0.61229 -0.61225 -0.49245 -0.43910 -0.37572 -0.36263 -0.36258 -0.34801 -0.34800 -0.33789 -0.30966 -0.27695 -0.27692 -0.23624 -0.23623 -0.01066 -0.01066 0.06144 0.08603 0.09347 0.09358 0.10846 0.12382 0.14725 0.14739 0.16455 0.18541 0.18564 0.18968 0.19001 0.19739 0.20808 0.23746 0.26117 0.26118 0.27480 0.27485 0.28973 0.32286 0.34537 0.34547 0.35113 0.35115 0.39772 0.48593 0.48607 0.51735 0.56568 0.56579 0.60294 0.81307 0.84803 0.86749 0.89076 0.89102 0.94759 1.01927 1.01946 1.08841 1.09078 1.09561 1.09594 1.14908 1.14938 1.20482 1.30473 5.00761 5.00799 5.02673 5.55160 22.43731 22.58884 22.59659 22.59675 22.76048 142.89658 0.40235 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11262 -0.00037 0.00000 0.00000 0.00829 0.01066 0.00000 0.00000 0.01119 -0.01801 0.00626 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00561 -0.01202 -0.00011 -0.00003 0.01247 0.01842 -0.00001 -0.00002 -0.00052 -0.00002 0.00007 -0.00009 -0.00002 -0.00782 0.00002 -0.00117 -0.00001 0.00000 0.00002 -0.00004 -0.01031 0.00077 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.01921 0.00007 0.00002 0.01497 0.00484 0.00082 -0.00440 -0.00001 0.00001 -0.00080 0.00000 0.00000 -0.00399 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00812 0.00062 0.00002 0.00001 0.00072 0.11074 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0.01280 0.01173 -0.00424 -0.02281 0.02073 0.06591 -0.03364 -0.01203 0.15008 -0.03875 0.00031 0.12279 0.01786 0.00285 0.07567 0.01116 -0.18645 -0.00360 0.19308 -0.26564 0.04138 0.08327 -0.60211 -0.15538 0.91333 0.40614 1.05294 0.16235 -0.06906 -0.75108 -1.57216 0.51291 0.00503 -0.08265 -0.02302 0.00469 0.09671 -0.02982 -0.49971 0.45335 0.02408 -0.06042 -0.25989 -0.40487 0.00086 -0.35607 -0.77999 -0.47886 -0.00758 -0.02937 0.24652 -0.04986 0.48106 -0.67508 -0.86758 0.30125 -0.16372 -0.65964 1.30842 1.01300 -0.01746 1.48112 -0.63822 0.32115 -0.13918 -0.83144 0.29049 -0.09482 -0.22434 -0.03520 -0.20000 -0.02653 -0.05780 -0.13207 0.05373 0.00120 -0.03972 -0.00003 0.00001 -0.00072 0.00000 0.00000 0.00000 -0.00035 0.00007 0.00000 0.00000 0.07575 -0.04853 0.00000 0.00001 -0.23101 -0.18608 -0.03458 0.00000 0.00004 0.00003 -0.00005 0.00002 0.05652 -0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00014 0.01221 0.15149 0.00106 0.00043 -0.02248 0.04391 -0.00002 -0.00022 0.10248 -0.00056 0.00177 -0.00182 -0.00057 -0.14568 0.00020 0.15051 0.00007 0.00009 -0.00004 0.00019 0.04853 -0.12092 -0.00039 0.00010 0.00004 0.00006 -0.00003 0.00015 0.00001 -0.07296 0.00010 0.00003 0.02534 0.40306 0.28677 0.12668 0.00006 0.00014 0.39022 0.00029 -0.00011 0.32535 -0.00409 -0.00094 0.00114 0.00022 -0.00055 0.50207 1.32890 -0.00004 -0.00001 -0.01564 0.02981 0.03138 0.00121 0.00000 0.00000 0.02621 0.00514 0.00023 -0.00009 0.00349 0.00013 0.00014 0.00015 0.00385 -0.00486 0.00000 0.00000 -0.00101 -0.00032 0.00000 0.00000 -0.12004 -0.08963 -0.02534 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.02251 0.00001 0.00001 -0.00002 -0.00002 0.00026 -0.00044 0.18848 0.56888 0.00451 0.00163 -0.25974 0.00250 0.00028 -0.00039 0.79632 -0.00374 0.01189 -0.01123 -0.00385 -0.96214 0.00119 1.81479 0.00169 0.00167 -0.00037 0.00151 0.16359 -1.80821 -0.00507 0.00135 0.00169 0.00081 0.00005 -0.00115 0.00027 0.49340 -0.00179 -0.00188 2.39706 -2.21000 0.11744 0.72794 0.00086 -0.00134 -1.19254 0.00007 0.00005 -0.48226 0.00618 0.00139 -0.00136 -0.00063 0.00150 -0.90954 -3.35520 0.00118 0.00043 0.33193 -0.21163 -0.12022 -0.01259 0.00001 -0.00004 -0.12302 -0.04161 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74951 1.22063 0.89532 1.08668 0.81179 0.26068 1.97201 1.97627 1.97627 0.01160 0.00954 0.00954 0.41261 0.45696 0.45693 0.10786 0.15168 0.15172 1.17417 0.81447 0.70468 0.82861 0.90934 0.91856 0.92292 0.23158 0.24910 0.25899 1.17417 0.81447 0.70468 0.82861 0.90933 0.91497 0.92650 0.23156 0.24087 0.26731 1.17417 0.81447 0.70468 0.82866 0.90933 0.92864 0.91284 0.23165 0.27229 0.23580 1.17471 0.81387 0.74598 0.64194 0.98334 0.75947 0.75947 -0.02987 0.18653 0.18659 1.17463 0.81396 0.75203 0.59786 0.98563 0.76949 0.76951 0.09895 0.24941 0.24940 0.50264 0.25281 0.50263 0.25293 0.50275 0.26450 0.50275 0.26449 0.50264 0.25288 0.50263 0.25287 0.50264 0.25291 0.50262 0.25283 0.50274 0.26449 0.50114 0.22620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Si C C C C C H H H H H H H H H H 1.282383 -1.012410 -1.012477 -1.012511 -0.222029 -0.460873 0.244552 0.244439 0.232753 0.232754 0.244488 0.244499 0.244456 0.244548 0.232769 0.272660 0.00000 2.76200191e-01 3.62815083e-04 4.54840849e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7020 0.0009 0.0012 0.7020 -40.4603 -46.3246 -46.3255 -0.0005 -0.0034 0.0000 3.9098 -1.9545 -1.9553 -0.0005 -0.0034 0.0000 -51.0648 -3.3242 1.3169 -8.5286 0.0088 0.0249 -8.5383 3.2912 -1.3478 -0.0019 -449.9148 -321.6358 -321.3690 0.0291 0.0316 -2.8270 0.0687 1.2082 -0.0047 -166.0161 -165.9626 -107.1786 0.0178 -1.1404 2.8685 0 -485.533509 4.584E-9 3.505E-5 2.9068616,-1.4531093,-1.4537523,-0.0003693,-0.0025289,0.0000271 C01 [X(C5H10Si1)] 0.2762002 0.0003628 0.0004548 @ -0.000013222 -0.000003146 -0.000005137 -0.000028492 0.000068314 -0.000088756 -0.000028756 0.000040708 0.000102644 -0.000027310 -0.000110883 -0.000014607 0.000051747 0.000001633 0.000001753 -0.000025502 0.000011947 0.000019338 -0.000008621 -0.000018399 0.000037527 -0.000003550 -0.000031748 0.000022775 0.000037892 -0.000004276 0.000013288 0.000038623 -0.000005370 -0.000009971 -0.000004427 -0.000024816 -0.000031186 -0.000003897 -0.000008213 -0.000039907 -0.000003157 0.000038470 -0.000008865 -0.000008318 0.000040038 0.000011197 0.000038050 0.000012471 0.000004471 -0.000011059 -0.000006729 -0.000014564 88.139 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000066111 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H10Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.139 0 1 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19519.inp" -scrdir="/scratch/" chk=000066111-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 000066111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000126 0.000042 0.012098 0.003697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.029707e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 271.7336230757 88 196 88 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.139 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.911175 0.000000 1.911198 3.145096 0.000000 1.911184 3.146555 3.145582 0.000000 1.873425 3.064550 3.064759 3.064525 0.000000 3.114002 4.129656 4.130105 4.129727 1.240577 0.000000 2.525356 1.104647 4.103255 3.352708 3.274512 4.178701 0.000000 2.524861 1.104681 3.346428 4.104194 3.277692 4.183094 1.786946 0.000000 2.523511 1.105694 3.375346 3.373410 4.030598 5.162263 1.790341 1.790291 0.000000 2.523156 3.373290 1.105678 3.373697 4.030535 5.162458 4.387120 3.666727 3.231534 0.000000 2.525183 3.348338 1.104672 4.103583 3.276632 4.181782 4.354307 3.174678 3.671974 1.790248 0.000000 2.525572 4.103439 1.104678 3.349756 3.276795 4.181897 4.965565 4.353668 4.388216 1.790305 1.786933 0.000000 2.524676 4.104052 3.347559 1.104669 3.276779 4.182141 4.359197 4.965277 4.385845 3.668082 4.354549 3.176902 0.000000 2.525484 3.352287 4.103738 1.104679 3.275177 4.179620 3.184104 4.359303 3.671536 4.387280 4.965607 4.355978 1.786905 0.000000 2.523823 3.374369 3.375534 1.105707 4.030770 5.162470 3.673393 4.386504 3.229105 3.231668 4.388187 3.672717 1.790283 1.790267 0.000000 4.190316 5.118096 5.118947 5.118184 2.316891 1.076314 5.079372 5.084523 6.177988 6.178570 5.083388 5.083455 5.083520 5.080380 6.178187 0.000000 C5H10Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.139 AuxInfo=1/0/N:6,2,3,4,5,1/E:(2,3,4)/CRV:1.2,5.2/rA:16SiCCCC2C2HHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;/rC:;;;;;;;;;;;;;;;; 3.0168743 1.8832305 1.8826051 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= 1830 NPrTT= 8670 LenC2= 1803 LenP2D= 6264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.99D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -485.275829045427 -485.367739923800 -0.091910878373 -485.531625692759 -0.163885768959 -485.532188035829 -0.000562343070 -485.533224240234 -0.001036204405 -485.533422944594 -0.000198704360 -485.533427448087 -0.000004503493 -485.533514399411 -0.000086951323 -485.533514458262 -0.000000058851 -485.533514449318 0.000000008944 -485.533514460254 -0.000000010936 -485.533514460882 -0.000000000629 -485.533514460985 -0.000000000103 -485.533514460986 -0.000000000001 -485.533514461 14 4.833985071652e+02 -1.686802413046e+03 4.461367683438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8612371. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.23D-15 1.96D-09 XBig12= 1.40D+02 5.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.23D-15 1.96D-09 XBig12= 5.47D+01 1.73D+00. 48 vectors produced by pass 2 Test12= 3.23D-15 1.96D-09 XBig12= 4.78D-01 1.89D-01. 46 vectors produced by pass 3 Test12= 3.23D-15 1.96D-09 XBig12= 2.24D-04 3.51D-03. 18 vectors produced by pass 4 Test12= 3.23D-15 1.96D-09 XBig12= 2.15D-08 3.44D-05. 2 vectors produced by pass 5 Test12= 3.23D-15 1.96D-09 XBig12= 2.44D-12 2.86D-07. 1 vectors produced by pass 6 Test12= 3.23D-15 1.96D-09 XBig12= 2.39D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 211 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.508 -0.003 66.451 0.006 0.000 66.434 168.819 -0.014 97.495 0.025 0.000 97.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.800S 2017-05-31T01:23:11.000+02:00 -65.45161 -9.90227 -9.88944 -9.87343 -9.87343 -9.87342 -5.07214 -3.48382 -3.48182 -3.48182 -0.66723 -0.64269 -0.61228 -0.61225 -0.49245 -0.43910 -0.37572 -0.36264 -0.36258 -0.34801 -0.34800 -0.33789 -0.30966 -0.27694 -0.27693 -0.23624 -0.23623 -0.01066 -0.01065 0.06143 0.08603 0.09346 0.09358 0.10846 0.12382 0.14725 0.14738 0.16455 0.18541 0.18563 0.18968 0.19002 0.19739 0.20808 0.23746 0.26117 0.26118 0.27480 0.27485 0.28973 0.32286 0.34536 0.34547 0.35112 0.35116 0.39772 0.48593 0.48609 0.51734 0.56570 0.56578 0.60295 0.81308 0.84803 0.86749 0.89078 0.89101 0.94760 1.01927 1.01947 1.08841 1.09078 1.09561 1.09593 1.14909 1.14938 1.20482 1.30473 5.00762 5.00798 5.02673 5.55160 22.43731 22.58884 22.59660 22.59674 22.76048 142.89658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Si C C C C C H H H H H H H H H H 1.282458 -1.012458 -1.012497 -1.012518 -0.222079 -0.460866 0.244564 0.244442 0.232765 0.232763 0.244490 0.244500 0.244453 0.244551 0.232770 0.272661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Si C C C C C 1.282458 -0.290687 -0.290744 -0.290743 -0.222079 -0.188206 0.00000 -2.76158761e-01 1.92306560e-04 -5.23332677e-04 9.35077108e+01 -3.48791727e-03 6.64506977e+01 5.90895512e-03 -2.19152648e-05 6.64337313e+01 -20.2059 -6.3165 -0.0004 0.0008 0.0009 7.4115 119.0136 119.9655 123.1408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 119.0107 119.9640 123.1177 141.8506 151.4201 195.9912 198.7664 214.8997 350.1555 350.4088 527.8935 635.7057 674.7761 674.7901 698.6710 699.3617 745.7449 822.1663 823.5232 908.6412 909.2994 927.7322 1296.2642 1297.4617 1309.6725 1437.9859 1445.8973 1446.5305 1450.9487 1451.7043 1462.6508 2049.0551 2985.8570 2986.0967 2986.9442 3089.1137 3089.2649 3091.5526 3095.3246 3096.4572 3096.7499 3408.6351 2.1339 2.7492 1.1816 1.0522 1.0458 2.4903 2.4766 2.5897 4.7148 4.7157 5.1556 4.5497 1.2831 1.2820 3.1849 3.1704 1.1664 1.3424 1.3434 1.4955 1.4933 1.5351 1.2000 1.1999 1.1876 1.0547 1.0537 1.0535 1.0484 1.0483 1.0465 5.9618 1.0341 1.0341 1.0339 1.0986 1.0986 1.0978 1.0991 1.0985 1.0984 1.1555 0.0178 0.0233 0.0106 0.0125 0.0141 0.0564 0.0576 0.0705 0.3406 0.3411 0.8465 1.0833 0.3442 0.3439 0.9160 0.9136 0.3822 0.5346 0.5368 0.7275 0.7274 0.7784 1.1880 1.1901 1.2002 1.2849 1.2979 1.2988 1.3004 1.3017 1.3191 14.7480 5.4320 5.4328 5.4350 6.1766 6.1771 6.1821 6.2044 6.2055 6.2064 7.9101 0.3131 0.3711 0.0653 0.0036 0.0063 0.0854 0.0858 1.5531 22.3417 22.3948 13.5132 28.9737 57.8454 58.1690 17.9606 17.3179 0.0083 26.9983 27.9036 93.8119 93.5361 194.1747 39.7281 40.2286 8.7502 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