Gaussian 09 GINC-KIMIK2023 CBGUSER 000087559 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 144.1592 0 1 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29296.inp" -scrdir="/scratch/" chk=000087559.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087559 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 28 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 6 9 10 5 11 12 7 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.6785 1.6784 1.884 1.884 1.4203 1.4205 1.5429 1.0969 1.0972 1.5322 1.5324 1.0976 1.0939 1.0938 1.0938 1.0953 1.0968 1.0931 1.0953 1.095 1.0951 1.0944 1.0951 1.0957 1.0955 1.0944 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 1 1 5 5 11 4 4 4 7 7 8 1 1 1 14 14 15 5 5 5 17 17 18 5 5 5 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 9 10 5 11 12 11 12 12 7 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.5965 109.5938 110.5265 110.5291 109.5909 106.9743 119.5291 119.5303 117.3403 107.7937 107.6523 108.7156 108.6698 106.1186 109.7959 112.3084 109.4166 109.245 108.2693 107.7039 110.6172 110.62 110.4427 108.3855 108.4385 108.2583 112.1455 110.331 112.0295 107.128 109.5567 105.316 111.2079 110.501 110.9816 108.0398 108.1769 107.8068 108.0268 111.1114 111.4891 107.8735 107.919 110.2712 111.3933 108.0301 111.1002 107.9767 110.2664 107.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 11 11 11 12 12 12 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 5 11 12 5 11 12 5 11 12 14 15 16 14 15 16 14 15 16 23 24 25 26 27 28 7 8 13 7 8 13 7 8 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 59.114 -62.3426 -179.9992 61.456 -177.652 -59.9955 175.334 -61.6204 52.466 54.4404 177.486 -68.4276 -64.8114 58.2341 172.3205 -176.8658 -56.7585 63.0762 -55.9757 64.1315 -176.0337 63.8803 -176.0124 -56.1776 -176.0946 65.7651 -57.6801 -58.793 -177.2243 64.5687 -55.6712 -177.4294 63.0231 -178.2451 59.9967 -59.5508 66.6751 -55.0831 -174.6306 -45.8748 -165.2079 77.8043 77.6966 -41.6365 -158.6244 -165.2741 75.3928 -41.595 61.8827 -58.0988 -177.6408 -60.1891 179.8294 60.2874 -177.5754 62.443 -57.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4869 LenP2D= 16021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00179 0.00248 0.00345 0.00459 0.01316 0.01412 0.01919 0.03090 0.03548 0.03583 0.04697 0.04919 0.05026 0.05291 0.05443 0.05480 0.05586 0.05713 0.05794 0.05967 0.06765 0.08705 0.09853 0.10017 0.10027 0.10521 0.10522 0.12531 0.13320 0.15507 0.15800 0.15965 0.15992 0.15999 0.16000 0.16001 0.16002 0.16006 0.16039 0.16049 0.16098 0.16235 0.16379 0.16833 0.17355 0.17633 0.18340 0.20535 0.20776 0.23424 0.24997 0.25658 0.28977 0.29711 0.31610 0.33692 0.33972 0.34021 0.34075 0.34149 0.34167 0.34201 0.34215 0.34219 0.34233 0.34277 0.34304 0.34331 0.34352 0.34377 0.34454 0.34548 0.35427 0.36223 0.38420 0.42258 0.43979 RFO step: Lambda=-3.78471429D-08. 1 2 3 0.00167752 0.00000263 0.00000000 0.00000249 0.00000004 0.00000004 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 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 3.29156 3.29316 3.59798 3.57673 2.75738 2.75944 2.94646 2.09868 2.09613 2.92561 2.92632 2.10061 2.08701 2.08688 2.08708 2.09274 2.09025 2.08660 2.09240 2.09062 2.09080 2.08433 2.09620 2.09533 2.09433 2.08413 2.09630 1.90715 1.94400 1.80172 1.84882 1.94544 2.01666 2.17352 2.16752 2.03166 1.85188 1.90288 1.91005 1.90372 1.85545 1.94656 1.92612 1.89497 1.92908 1.88884 1.87618 1.94507 1.92650 1.93024 1.89223 1.89113 1.87674 1.92146 1.93370 1.94748 1.88230 1.87342 1.90333 1.92744 1.94661 1.93779 1.88315 1.88086 1.88566 1.86813 1.94651 1.95092 1.89772 1.90293 1.89650 1.94665 1.86741 1.94794 1.90476 1.89697 1.89911 1.12617 -0.91043 -3.08507 1.02869 3.12478 -0.95145 -2.97234 -0.84284 1.14905 1.23899 -2.91470 -0.92281 -0.92403 1.20547 -3.08582 -3.00272 -0.89904 1.17566 -0.95757 1.14611 -3.06238 1.15401 -3.02549 -0.95080 -3.05768 1.15187 -0.97518 -1.00148 -3.08332 1.12417 -1.26933 2.86252 0.81035 2.91524 0.76390 -1.28827 0.89203 -1.25931 2.97171 -1.14411 3.05851 0.93415 1.00554 -1.07503 3.08380 3.05576 0.97519 -1.14917 1.04666 -1.04721 3.13191 -1.11481 3.07451 0.97044 3.11039 1.01652 -1.08755 0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00017 -0.00010 0.00000 0.00014 -0.00009 0.00024 -0.00003 -0.00004 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00014 0.00051 -0.00009 -0.00028 -0.00002 0.00004 -0.00023 0.00013 -0.00029 0.00028 0.00022 -0.00025 -0.00001 0.00009 0.00006 -0.00008 -0.00008 0.00000 0.00000 0.00010 -0.00001 -0.00029 0.00026 0.00006 -0.00003 0.00000 -0.00002 -0.00009 -0.00002 0.00005 -0.00006 0.00014 0.00000 0.00001 0.00005 0.00000 -0.00003 -0.00002 -0.00005 0.00007 -0.00013 0.00004 0.00010 -0.00002 0.00006 0.00003 0.00005 -0.00002 -0.00011 -0.00001 -0.00126 -0.00113 -0.00140 -0.00091 -0.00055 -0.00071 -0.00080 -0.00110 -0.00075 -0.00073 -0.00103 -0.00068 -0.00052 -0.00082 -0.00047 0.00311 0.00299 0.00297 0.00288 0.00276 0.00274 0.00252 0.00240 0.00238 -0.00185 -0.00190 -0.00184 0.00003 0.00001 -0.00002 -0.00015 -0.00014 -0.00017 -0.00012 -0.00010 -0.00014 -0.00008 -0.00007 -0.00010 0.00029 0.00029 0.00019 0.00023 0.00023 0.00013 0.00036 0.00035 0.00025 0.00023 0.00022 0.00021 0.00020 0.00020 0.00019 0.00015 0.00014 0.00013 0.00003 -0.00003 -0.00002 0.00002 0.00005 -0.00005 -0.00002 0.00001 0.00000 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00008 -0.00006 -0.00004 -0.00015 -0.00007 -0.00005 -0.00004 0.00004 0.00004 0.00002 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00006 -0.00013 -0.00003 -0.00008 0.00010 0.00000 -0.00003 0.00004 0.00004 0.00004 0.00005 -0.00005 0.00000 -0.00008 -0.00007 0.00004 -0.00004 0.00002 0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00059 0.00051 0.00053 0.00034 0.00038 0.00034 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00162 0.00155 0.00160 0.00159 0.00152 0.00158 0.00161 0.00154 0.00160 -0.00059 -0.00057 -0.00063 0.00016 0.00017 0.00017 -0.00006 -0.00009 0.00006 0.00000 -0.00004 0.00011 -0.00002 -0.00006 0.00010 0.00006 0.00007 0.00011 0.00009 0.00011 0.00015 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00008 -0.00008 -0.00011 -0.00007 -0.00007 -0.00010 0.00004 0.00014 -0.00013 0.00002 0.00018 -0.00014 0.00022 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00016 0.00051 -0.00005 -0.00020 -0.00008 -0.00001 -0.00038 0.00005 -0.00033 0.00024 0.00026 -0.00021 0.00001 0.00008 0.00013 -0.00009 -0.00007 0.00000 0.00005 -0.00002 -0.00004 -0.00037 0.00036 0.00006 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00006 0.00006 -0.00007 0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00010 0.00008 -0.00014 0.00004 0.00010 0.00002 0.00005 0.00006 0.00005 -0.00004 -0.00009 -0.00003 -0.00067 -0.00062 -0.00086 -0.00057 -0.00017 -0.00037 -0.00079 -0.00110 -0.00077 -0.00075 -0.00106 -0.00073 -0.00049 -0.00080 -0.00047 0.00472 0.00453 0.00457 0.00447 0.00428 0.00432 0.00413 0.00394 0.00398 -0.00244 -0.00248 -0.00246 0.00019 0.00018 0.00015 -0.00021 -0.00023 -0.00011 -0.00012 -0.00014 -0.00002 -0.00010 -0.00012 0.00000 0.00035 0.00037 0.00030 0.00032 0.00034 0.00028 0.00033 0.00034 0.00028 0.00022 0.00022 0.00018 0.00013 0.00012 0.00008 0.00008 0.00007 0.00003 3.29160 3.29331 3.59785 3.57675 2.75756 2.75931 2.94668 2.09866 2.09609 2.92558 2.92629 2.10061 2.08701 2.08688 2.08707 2.09274 2.09024 2.08659 2.09239 2.09062 2.09081 2.08431 2.09620 2.09530 2.09436 2.08414 2.09631 1.90699 1.94451 1.80166 1.84862 1.94536 2.01665 2.17314 2.16757 2.03133 1.85211 1.90314 1.90984 1.90373 1.85553 1.94669 1.92603 1.89490 1.92908 1.88889 1.87615 1.94503 1.92613 1.93060 1.89230 1.89108 1.87678 1.92148 1.93365 1.94751 1.88231 1.87336 1.90339 1.92737 1.94666 1.93780 1.88317 1.88085 1.88566 1.86803 1.94658 1.95078 1.89777 1.90302 1.89652 1.94671 1.86747 1.94799 1.90472 1.89688 1.89908 1.12550 -0.91105 -3.08593 1.02812 3.12460 -0.95183 -2.97313 -0.84394 1.14828 1.23824 -2.91575 -0.92354 -0.92451 1.20468 -3.08629 -2.99799 -0.89450 1.18023 -0.95310 1.15039 -3.05806 1.15814 -3.02156 -0.94682 -3.06011 1.14939 -0.97764 -1.00129 -3.08315 1.12431 -1.26954 2.86229 0.81024 2.91512 0.76376 -1.28829 0.89193 -1.25943 2.97171 -1.14376 3.05887 0.93445 1.00587 -1.07469 3.08408 3.05609 0.97553 -1.14889 1.04689 -1.04699 3.13209 -1.11468 3.07462 0.97052 3.11046 1.01658 -1.08752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.008455 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.042185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 6 9 10 5 11 12 7 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7418 1.7427 1.904 1.8927 1.4591 1.4602 1.5592 1.1106 1.1092 1.5482 1.5485 1.1116 1.1044 1.1043 1.1044 1.1074 1.1061 1.1042 1.1072 1.1063 1.1064 1.103 1.1093 1.1088 1.1083 1.1029 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 1 1 1 5 5 11 4 4 4 7 7 8 1 1 1 14 14 15 5 5 5 17 17 18 5 5 5 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 9 10 5 11 12 11 12 12 7 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.2714 111.3833 103.2308 105.9298 111.4652 115.546 124.5337 124.1898 116.4057 106.1047 109.0269 109.4379 109.0751 106.3096 111.5299 110.3583 108.5739 110.528 108.2224 107.497 111.4442 110.3805 110.5945 108.4171 108.3538 107.5292 110.0915 110.7928 111.5824 107.848 107.3393 109.0529 110.434 111.5326 111.0272 107.8967 107.7653 108.0406 107.0358 111.5266 111.7793 108.7314 109.0296 108.6612 111.535 106.9949 111.6086 109.1349 108.6887 108.8108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 11 11 11 12 12 12 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 10 5 11 12 5 11 12 5 11 12 14 15 16 14 15 16 14 15 16 23 24 25 26 27 28 7 8 13 7 8 13 7 8 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 64.5249 -52.1641 -176.7614 58.9397 179.0366 -54.5142 -170.3025 -48.2912 65.8356 70.9889 -166.9998 -52.8729 -52.9428 69.0685 -176.8046 -172.0429 -51.5109 67.3603 -54.8646 65.6674 -175.4615 66.12 -173.348 -54.4768 -175.1919 65.9973 -55.8736 -57.3806 -176.6615 64.4101 -72.7274 164.0101 46.4294 167.0308 43.7684 -73.8124 51.1096 -72.1529 170.2664 -65.5525 175.2395 53.5229 57.6134 -61.5947 176.6888 175.0821 55.8741 -65.8425 59.9694 -60.0006 179.4453 -63.8738 176.1562 55.6021 178.2121 58.2421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678534 0.000000 1.678434 2.743070 0.000000 1.884017 2.913418 2.929935 0.000000 2.932592 4.319321 3.458849 1.542890 0.000000 1.883989 2.929945 2.913264 3.028434 3.591570 0.000000 3.275013 4.749853 2.991592 2.515818 1.532187 4.134673 0.000000 4.300090 5.461352 4.871527 2.554195 1.532446 4.988028 2.498765 0.000000 2.680470 1.420343 3.267075 3.421055 4.849966 4.270587 5.121328 5.780020 0.000000 2.680552 3.288334 1.420524 4.270332 4.809792 3.397913 4.256457 6.261442 3.837596 0.000000 2.452733 3.124367 3.837425 1.096942 2.160998 3.166219 3.460951 2.783830 3.733408 5.077103 0.000000 2.450906 3.050491 3.197678 1.097167 2.160571 3.965962 2.791910 2.744645 3.068779 4.553748 1.753659 0.000000 3.160777 4.658853 3.799049 2.170546 1.097628 3.190409 2.146345 2.139204 5.448353 4.999903 2.483436 3.065574 0.000000 2.489458 3.860057 3.123600 3.258636 3.321377 1.093899 3.733444 4.725227 5.107692 3.656657 3.513035 4.272833 2.688709 0.000000 2.489431 3.149851 3.186839 3.990425 4.614078 1.093806 4.971212 6.049479 4.517327 3.193839 4.159754 4.830264 4.229590 1.774207 0.000000 2.487029 3.195485 3.845334 3.189294 3.843928 1.093803 4.723237 5.039278 4.553022 4.416356 2.938856 4.159877 3.361905 1.774797 1.772708 0.000000 3.389882 4.608283 2.893817 2.678614 2.193738 4.664404 1.095292 2.915524 4.677498 4.171152 3.715429 2.522890 3.066132 4.465234 5.427915 5.284448 0.000000 4.348417 5.843065 3.992521 3.461973 2.172148 5.025080 1.096770 2.602938 6.189315 5.162129 4.294824 3.698560 2.588242 4.461812 5.866844 5.575819 1.763560 0.000000 3.045166 4.629163 2.448661 2.930484 2.190667 3.646792 1.093146 3.440925 5.175238 3.508116 3.883470 3.394519 2.400129 3.135445 4.332145 4.420543 1.787795 1.741048 0.000000 4.602846 5.574813 5.033983 2.833409 2.182285 5.630061 2.754882 1.095269 5.618691 6.449030 3.177476 2.577126 3.064011 5.485572 6.651420 5.740889 2.750911 2.869428 3.817827 0.000000 4.599585 5.591105 5.483830 2.792878 2.173198 5.109153 3.460188 1.095002 5.973182 6.858429 2.574139 3.062132 2.492848 4.944463 6.198621 4.922236 3.889605 3.646590 4.302303 1.772413 0.000000 5.107189 6.408533 5.496003 3.507232 2.179304 5.599604 2.752209 1.095078 6.778670 6.834401 3.774500 3.765610 2.465247 5.141785 6.646868 5.696252 3.327294 2.408420 3.639004 1.774013 1.769639 0.000000 3.596895 2.043788 4.217997 4.403324 5.880072 4.963756 6.211722 6.766033 1.094373 4.556296 4.552840 4.061274 6.432079 5.900768 5.060431 5.137215 5.766171 7.281564 6.240692 6.592460 6.866688 7.791083 0.000000 2.988716 2.082589 3.723570 3.066018 4.498264 4.658389 4.913232 5.174929 1.095128 4.580216 3.288557 2.459956 5.222672 5.411608 5.119618 4.813003 4.413264 5.923588 5.197163 4.892398 5.305165 6.219157 1.769922 0.000000 2.932152 2.087590 2.904104 3.802327 5.041993 4.633104 4.978867 6.034163 1.095670 3.323201 4.369112 3.372392 5.705254 5.349633 4.802447 5.132431 4.394232 6.016593 4.953337 5.797103 6.408386 6.957036 1.770871 1.797566 0.000000 2.939088 2.937215 2.086442 4.648834 5.465676 3.777412 5.070679 6.872448 3.337229 1.095481 5.346773 4.813348 5.720499 4.294792 3.430125 4.669622 4.863386 6.044117 4.447516 6.984452 7.381308 7.558289 3.848130 4.253408 2.801394 0.000000 3.597460 4.238465 2.043989 4.964663 5.310869 4.381426 4.458925 6.696770 4.555075 1.094376 5.879000 5.130294 5.571449 4.476013 4.205211 5.429162 4.258230 5.230297 3.680886 6.799169 7.418440 7.173468 5.278908 5.241430 3.834990 1.771370 0.000000 2.979239 3.743132 2.082705 4.638671 5.047577 3.028160 4.595665 6.564641 4.581111 1.095249 5.339222 5.139266 4.997549 3.160765 2.604893 4.084772 4.753489 5.435198 3.699079 6.917774 7.104931 7.059125 5.246808 5.337149 4.239951 1.797457 1.770680 0.000000 1.4365450 0.7177659 0.6410982 -9.89546 -9.87040 -9.87026 -9.86727 -9.85874 -5.10036 -3.51285 -3.51038 -3.50860 -0.93296 -0.91267 -0.72262 -0.64289 -0.61611 -0.61116 -0.60498 -0.60195 -0.49974 -0.46815 -0.42989 -0.41375 -0.40314 -0.40018 -0.38936 -0.38656 -0.37271 -0.36446 -0.35503 -0.35113 -0.33808 -0.32906 -0.31607 -0.28970 -0.28213 -0.27512 -0.26700 -0.26532 -0.22814 -0.22355 -0.21919 0.04100 0.05137 0.07258 0.08594 0.09030 0.11492 0.12133 0.12585 0.12695 0.14013 0.14558 0.14891 0.15928 0.16397 0.16541 0.16745 0.17778 0.18545 0.18987 0.19957 0.20511 0.20748 0.20966 0.21181 0.22248 0.24048 0.24612 0.25763 0.26647 0.27528 0.28567 0.29575 0.30073 0.31793 0.32387 0.32741 0.34752 0.35180 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.47903 -18.74462 -18.74347 -9.93267 -9.93256 -9.89546 -9.87040 -9.87026 -9.86727 -9.85874 -5.10036 -3.51285 -3.51038 -3.50860 -0.93296 -0.91267 -0.72262 -0.64289 -0.61611 -0.61116 -0.60498 -0.60195 -0.49974 -0.46815 -0.42989 -0.41375 -0.40314 -0.40018 -0.38936 -0.38656 -0.37271 -0.36446 -0.35503 -0.35113 -0.33808 -0.32906 -0.31607 -0.28970 -0.28213 -0.27512 -0.26700 -0.26532 -0.22814 -0.22355 -0.21919 0.04100 0.05137 0.07258 0.08594 0.09030 0.11492 0.12133 0.12585 0.12695 0.14013 0.14558 0.14891 0.15928 0.16397 0.16541 0.16745 0.17778 0.18545 0.18987 0.19957 0.20511 0.20748 0.20966 0.21181 0.22248 0.24048 0.24612 0.25763 0.26647 0.27528 0.28567 0.29575 0.30073 0.31793 0.32387 0.32741 0.34752 0.35180 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0.55221 0.83791 0.05564 -0.01022 0.49365 -0.11028 0.09245 -0.06417 -0.14111 0.01650 0.00481 -0.05581 -0.00489 -0.00723 -0.13817 0.05402 -0.13310 -0.02272 -0.00485 0.01207 0.00305 -0.02281 0.00922 -0.00023 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74954 1.22056 0.89634 1.08447 0.83204 0.13701 1.97544 1.97297 1.97562 0.01022 0.01214 0.01017 0.43822 0.38914 0.44087 0.12125 0.08170 0.13277 1.13216 0.85973 0.91560 0.93427 1.23181 1.18003 1.07696 0.47886 0.42171 0.33991 1.13217 0.85971 0.91485 0.94282 1.09774 1.14604 1.24485 0.35874 0.38465 0.49855 1.17419 0.81425 0.69960 0.79753 0.91069 0.90150 0.91171 0.19572 0.22798 0.26976 1.17432 0.81419 0.72519 0.52564 0.84534 0.86578 0.90222 0.02252 0.03944 0.10928 1.17409 0.81440 0.70360 0.82370 0.91749 0.92217 0.94780 0.23154 0.25245 0.28836 1.17423 0.81430 0.72663 0.68504 0.92982 0.89671 0.89511 0.17132 0.19477 0.19704 1.17425 0.81426 0.72791 0.68037 0.88503 0.91091 0.91866 0.16380 0.21153 0.22638 1.17429 0.81439 0.74591 0.65477 0.97014 0.91974 0.77096 0.21629 0.16436 0.08771 1.17429 0.81440 0.74581 0.65503 0.79128 0.89655 0.97269 0.09733 0.15567 0.21290 0.51115 0.23983 0.51187 0.25394 0.52269 0.26798 0.50563 0.24343 0.50719 0.24795 0.50551 0.24299 0.51400 0.27048 0.51670 0.28380 0.51508 0.24442 0.51446 0.27553 0.51640 0.27277 0.51584 0.26594 0.51841 0.24834 0.51987 0.26662 0.51869 0.26212 0.51902 0.26126 0.51851 0.24849 0.51968 0.26674 -0.2536 0.1769 -0.2357 0.3888 -70.4386 -69.4136 -70.8293 -3.1203 4.0907 3.7602 -0.2114 0.8136 -0.6022 -3.1203 4.0907 3.7602 -4.8223 0.8702 -9.5549 -6.8955 11.1438 -11.4337 -0.0332 -4.1632 -7.0284 -5.4430 -1687.2938 -670.7798 -495.8932 13.3341 35.8899 5.0002 -3.9055 10.9746 -16.6309 -376.2574 -357.8002 -189.6528 8.6580 21.1854 -1.0375 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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741818 0.000000 1.742666 2.841557 0.000000 1.903971 3.012866 2.912609 0.000000 2.949015 4.415319 3.562797 1.559199 0.000000 1.892726 2.850516 3.005545 3.211791 3.693897 0.000000 3.516957 5.097884 3.334727 2.568978 1.548165 4.406124 0.000000 4.294998 5.520607 5.028604 2.551282 1.548544 5.002119 2.544834 0.000000 2.836299 1.459140 3.512210 3.552752 5.080664 4.274942 5.654208 5.994125 0.000000 2.833566 3.458434 1.460235 4.330746 4.952352 3.562585 4.604525 6.452686 4.114457 0.000000 2.455927 3.093909 3.829988 1.110574 2.194762 3.452981 3.513545 2.664051 3.593999 5.170770 0.000000 2.496499 3.278968 3.052105 1.109223 2.189041 4.133908 2.734347 2.885745 3.362933 4.469566 1.776412 0.000000 3.026397 4.578301 3.795328 2.184236 1.111596 3.147092 2.169967 2.160719 5.507818 5.037262 2.608296 3.092864 0.000000 2.516053 3.827249 3.221411 3.506713 3.512380 1.104396 4.035726 4.849443 5.195513 3.768051 3.903766 4.466958 2.759920 0.000000 2.501556 2.987075 3.288718 4.141880 4.736094 1.104328 5.302524 6.084909 4.420738 3.387874 4.389865 4.952957 4.220861 1.791608 0.000000 2.504552 3.126656 3.944873 3.402954 3.903797 1.104433 4.925855 4.962024 4.519800 4.605526 3.288625 4.411081 3.277291 1.790980 1.781576 0.000000 4.010440 5.386621 3.680921 2.861945 2.191148 5.225557 1.107428 2.770902 5.661385 4.964684 3.787213 2.580666 3.092847 4.997551 6.086625 5.737866 0.000000 4.455102 6.103262 4.243249 3.532365 2.199114 5.037051 1.106113 2.813388 6.736955 5.387022 4.364859 3.783005 2.489169 4.458918 5.942146 5.518511 1.789065 0.000000 3.087455 4.708614 2.484505 2.787579 2.207633 3.955292 1.104182 3.516704 5.347137 3.609955 3.850055 2.983138 2.565270 3.568665 4.696727 4.687312 1.781707 1.800028 0.000000 4.668975 5.726482 5.253999 2.798844 2.195731 5.704611 2.827418 1.107248 5.932194 6.706357 2.939610 2.693482 3.090190 5.661519 6.745604 5.723870 2.599121 3.222506 3.822043 0.000000 4.503852 5.523544 5.559583 2.815444 2.208954 5.017985 3.517944 1.106309 6.031868 6.968956 2.474839 3.304073 2.504623 4.983835 6.107519 4.735434 3.810022 3.812675 4.383303 1.789632 0.000000 5.125990 6.488299 5.701377 3.523142 2.202644 5.627286 2.769314 1.106406 7.034387 7.070867 3.716626 3.873604 2.523933 5.275960 6.714143 5.612386 3.068496 2.582846 3.809471 1.788216 1.790585 0.000000 3.722649 2.070911 4.422609 4.566849 6.103096 4.878875 6.735352 6.981965 1.102982 4.786835 4.468596 4.432152 6.455314 5.887302 4.840337 5.023005 6.764034 7.809430 6.400895 6.935051 6.921637 8.036299 0.000000 3.172079 2.132457 4.026088 3.254714 4.801762 4.701677 5.508184 5.458511 1.109264 4.895977 3.101288 2.915628 5.357760 5.569373 5.061329 4.791368 5.403600 6.587591 5.416820 5.274506 5.425155 6.542316 1.798011 0.000000 3.103113 2.135207 3.188512 3.848037 5.274785 4.720033 5.545123 6.270503 1.108800 3.650968 4.162737 3.446451 5.802763 5.519787 4.820241 5.176755 5.430455 6.640142 5.128870 6.113917 6.490871 7.262302 1.800981 1.801945 0.000000 3.104847 3.123994 2.132754 4.737796 5.626430 3.891898 5.456683 7.075294 3.606693 1.108273 5.433132 4.805738 5.749850 4.355025 3.527485 4.828599 5.733771 6.325337 4.540860 7.269282 7.489622 7.801487 4.079493 4.546146 3.114425 0.000000 3.722064 4.401536 2.071242 4.948315 5.419206 4.562343 4.765391 6.880209 4.840967 1.102873 5.891934 4.919563 5.609488 4.622910 4.442849 5.621944 4.984387 5.473692 3.722807 7.038375 7.527900 7.420077 5.541004 5.563641 4.177475 1.801641 0.000000 3.157301 3.919534 2.134462 4.770804 5.208241 3.250810 4.917619 6.752829 4.844011 1.109312 5.558390 5.127581 5.055729 3.283554 2.900008 4.336467 5.478079 5.552826 3.894913 7.166929 7.221110 7.279829 5.443675 5.645388 4.554640 1.801865 1.798855 0.000000 1.3495335 0.6754900 0.5888193 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4839 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -716.411550697995 -716.517921267654 -0.106370569659 -716.778887170226 -0.260965902572 -716.787037076130 -0.008149905903 -716.792266958455 -0.005229882325 -716.792409534813 -0.000142576358 -716.792417178029 -0.000007643216 -716.792418836963 -0.000001658934 -716.792072543934 0.000346293029 -716.792073062824 -0.000000518890 -716.792073055886 0.000000006938 -716.792073083493 -0.000000027607 -716.792073084742 -0.000000001249 -716.792073084908 -0.000000000166 -716.792073084905 0.000000000003 -716.792073084916 -0.000000000011 -716.792073085 16 7.143489111431e+02 -3.095139090171e+03 9.597405473652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.97809200e-02 6.96094244e-02 -9.27218265e-02 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 14 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040380637 -0.001002348 0.036070379 -0.017982082 -0.005770959 0.017334638 0.009402990 0.006574929 -0.019910837 0.002816035 0.000102386 -0.005673469 -0.002670130 0.003402395 -0.009057998 -0.010372282 -0.002912264 -0.003163535 0.009369879 0.011652025 0.001212605 -0.001534160 -0.004906513 0.005226133 -0.010830665 -0.013010570 -0.010551750 -0.010865802 0.013971052 -0.008011722 -0.002454087 -0.006573518 0.005681363 0.003119467 -0.004800469 -0.007985544 -0.000158204 0.002365770 0.007748601 0.004673497 0.004594453 -0.000553217 -0.005863617 0.003234784 0.005352047 0.000868885 -0.004489322 0.004762403 -0.004344811 -0.001890688 -0.003884319 0.007987921 0.002058427 -0.001626362 -0.008501525 0.001400450 -0.001654646 -0.000415378 -0.002507435 -0.006863700 0.002506014 -0.007015605 0.003971999 0.005190091 0.004385826 0.000087055 -0.004877657 -0.004122624 0.000271615 0.006846930 -0.004389531 -0.005491134 0.000701742 0.004332876 -0.008348440 -0.008947490 -0.003363478 0.001529211 -0.000110305 0.004525799 -0.004533582 -0.003935895 0.004154153 0.008062207 0.040380637 0.008902859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -716.809379771209 -716.809395802644 -0.000016031435 -716.809395711876 0.000000090768 -716.809395839485 -0.000000127609 -716.809395841221 -0.000000001736 -716.809395841762 -0.000000000541 -716.809395841785 -0.000000000024 -716.809395842 7 7.135491539698e+02 -3.054887005824e+03 9.402078411205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -65.485932 -18.741839 -18.740380 -9.933540 -9.933165 -9.903567 -9.880338 -9.877187 -9.874248 -9.867887 -5.103119 -3.515749 -3.513748 -3.511467 -0.900569 -0.884557 -0.718833 -0.638439 -0.611631 -0.603690 -0.602746 -0.600766 -0.498674 -0.458503 -0.416861 -0.406862 -0.388063 -0.387575 -0.380764 -0.377190 -0.371856 -0.360545 -0.357183 -0.351585 -0.336725 -0.326726 -0.313442 -0.294020 -0.284962 -0.277314 -0.268229 -0.257630 -0.224364 -0.217738 -0.212508 0.032396 0.040718 0.058736 0.080361 0.093234 0.110571 0.113978 0.121592 0.124185 0.130122 0.139398 0.148247 0.153439 0.155284 0.160250 0.166453 0.171990 0.177368 0.182089 0.192115 0.197177 0.201787 0.204808 0.209300 0.220597 0.226416 0.238873 0.250815 0.257890 0.269584 0.277528 0.287194 0.292462 0.301274 0.311739 0.319973 0.335339 0.337164 0.352217 0.353415 0.383528 0.393648 0.404749 0.436302 0.455069 0.465319 0.483875 0.505473 0.513115 0.536919 0.554100 0.629172 0.747783 0.758960 0.806389 0.814074 0.841877 0.858185 0.886634 0.914810 0.921001 0.944492 0.962006 0.980813 1.010127 1.026250 1.042761 1.049106 1.056215 1.072480 1.085612 1.088490 1.109773 1.133643 1.139937 1.146847 1.179156 1.187113 1.203456 1.225072 1.268894 1.300388 1.353635 1.555848 1.692243 4.962958 5.009464 5.031490 5.561139 22.502135 22.517976 22.523136 22.604054 22.640034 22.649627 22.676722 41.496184 41.548617 142.907516 92.156167 29.119146 29.119209 15.960177 15.960201 15.960828 15.956447 15.957096 15.955166 15.957011 13.062111 12.096609 12.098275 12.100651 2.549368 2.646315 1.327520 1.408473 1.460032 1.469522 1.474695 1.540513 1.306659 1.678274 1.602781 1.044666 1.085035 1.140572 1.093459 1.109522 1.036961 1.287539 0.994668 1.008408 1.203674 1.065995 1.300724 1.235877 1.306502 1.221070 1.388677 1.962756 2.048237 2.114856 2.202132 1.955455 1.632408 1.286075 1.329796 1.293740 1.095617 1.279844 1.142776 1.216614 1.489676 1.259224 1.259123 1.082152 1.142370 1.090978 1.055538 1.099075 1.102922 1.088222 1.161778 1.370180 1.285711 1.189997 1.202219 1.245388 1.360239 1.465392 1.335467 1.320720 1.343855 1.334750 1.503520 1.313722 1.698295 1.654770 1.497724 1.541606 1.893297 1.535847 1.782799 2.121671 1.310787 2.167713 2.083768 2.075230 2.163339 2.539651 2.013099 2.411826 2.044322 2.306668 1.988029 2.629537 2.524354 2.729296 2.654760 2.983326 2.897114 3.078543 3.036266 2.833765 2.893451 2.963121 3.069506 2.770864 2.603345 2.585110 2.741762 2.602685 2.700528 2.681595 2.585880 2.643950 2.616416 2.653384 2.656977 2.858529 2.764323 2.745478 2.674082 2.659218 2.748616 2.867188 4.960716 5.175651 9.686190 9.682531 9.691941 22.173576 57.390224 57.413342 57.390057 57.395482 57.398076 57.398323 57.371765 105.850307 105.846042 369.837451 7.135491539698D+02 PT1783.900S 2017-06-15T13:42:40.000+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 Si O O C C C C C C C H H H H H H H H H H H H H H H H H H 1.519513 -0.571046 -0.580116 -0.902913 -0.023906 -1.075602 -0.684961 -0.713101 -0.518554 -0.515958 0.249013 0.234190 0.209322 0.250944 0.244858 0.251503 0.215514 0.199500 0.240502 0.210010 0.210830 0.218223 0.233252 0.213501 0.219191 0.219712 0.233000 0.213577 0.00000 -9.90357 -9.88034 -9.87719 -9.87425 -9.86789 -5.10312 -3.51575 -3.51375 -3.51147 -0.90057 -0.88456 -0.71883 -0.63844 -0.61163 -0.60369 -0.60275 -0.60077 -0.49867 -0.45850 -0.41686 -0.40686 -0.38806 -0.38758 -0.38076 -0.37719 -0.37186 -0.36054 -0.35718 -0.35159 -0.33673 -0.32673 -0.31344 -0.29402 -0.28496 -0.27731 -0.26823 -0.25763 -0.22436 -0.21774 -0.21251 0.03240 0.04072 0.05874 0.08036 0.09323 0.11057 0.11398 0.12159 0.12419 0.13012 0.13940 0.14825 0.15344 0.15528 0.16025 0.16645 0.17199 0.17737 0.18209 0.19212 0.19718 0.20179 0.20481 0.20930 0.22060 0.22642 0.23887 0.25082 0.25789 0.26958 0.27753 0.28719 0.29246 0.30127 0.31174 0.31997 0.33534 0.33716 0.35222 0.35342 0.38353 0.39365 0.40475 0.43630 0.45507 0.46532 0.48388 0.50547 0.51311 0.53692 0.55410 0.62917 0.74778 0.75896 0.80639 0.81407 0.84188 0.85818 0.88663 0.91481 0.92100 0.94449 0.96201 0.98081 1.01013 1.02625 1.04276 1.04911 1.05622 1.07248 1.08561 1.08849 1.10977 1.13364 1.13994 1.14685 1.17916 1.18711 1.20346 1.22507 1.26889 1.30039 1.35364 1.55585 1.69224 4.96296 5.00946 5.03149 5.56114 22.50214 22.51798 22.52314 22.60405 22.64003 22.64963 22.67672 41.49618 41.54862 142.90752 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 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 -65.48593 -18.74184 -18.74038 -9.93354 -9.93317 -9.90357 -9.88034 -9.87719 -9.87425 -9.86789 -5.10312 -3.51575 -3.51375 -3.51147 -0.90057 -0.88456 -0.71883 -0.63844 -0.61163 -0.60369 -0.60275 -0.60077 -0.49867 -0.45850 -0.41686 -0.40686 -0.38806 -0.38758 -0.38076 -0.37719 -0.37186 -0.36054 -0.35718 -0.35159 -0.33673 -0.32673 -0.31344 -0.29402 -0.28496 -0.27731 -0.26823 -0.25763 -0.22436 -0.21774 -0.21251 0.03240 0.04072 0.05874 0.08036 0.09323 0.11057 0.11398 0.12159 0.12419 0.13012 0.13940 0.14825 0.15344 0.15528 0.16025 0.16645 0.17199 0.17737 0.18209 0.19212 0.19718 0.20179 0.20481 0.20930 0.22060 0.22642 0.23887 0.25082 0.25789 0.26958 0.27753 0.28719 0.29246 0.30127 0.31174 0.31997 0.33534 0.33716 0.35222 0.35342 0.38353 0.39365 0.40475 0.43630 0.45507 0.46532 0.48388 0.50547 0.51311 0.53692 0.55410 0.62917 0.74778 0.75896 0.80639 0.81407 0.84188 0.85818 0.88663 0.91481 0.92100 0.94449 0.96201 0.98081 1.01013 1.02625 1.04276 1.04911 1.05622 1.07248 1.08561 1.08849 1.10977 1.13364 1.13994 1.14685 1.17916 1.18711 1.20346 1.22507 1.26889 1.30039 1.35364 1.55585 1.69224 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-0.24396 -0.16166 0.15246 0.07259 -0.18693 -0.69759 -0.10014 -0.59022 -0.40163 -0.42854 0.40880 -0.94430 -0.01487 -0.94912 0.41692 -0.48055 0.33270 -0.07675 -0.53510 0.14754 -0.04160 0.07074 -0.40406 -0.25966 -0.37013 -0.16013 0.20638 0.44726 0.17457 -0.04474 0.06627 -0.09099 0.00354 0.06139 0.11243 0.26654 0.07285 0.24759 0.06329 -0.22361 0.06169 0.11648 -0.21244 0.08286 0.04799 0.04820 -0.02266 -0.75158 0.45030 -0.13481 -0.03374 -0.46721 0.10941 -1.20274 0.47702 -0.20419 0.04330 -0.59006 0.23618 0.99069 -0.85202 -0.27355 0.24135 0.97248 0.45258 0.55323 -0.92957 0.24405 0.00587 -0.22212 -0.52248 0.81277 0.05327 0.03052 0.40016 0.00413 -0.05443 -0.05273 -0.19229 -0.01515 0.01698 -0.00730 0.00509 0.00418 -0.12781 0.01593 -0.14219 -0.02127 0.01356 0.00160 -0.00189 -0.02413 0.00934 0.00188 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74957 1.22054 0.89670 1.08461 0.83568 0.17360 1.97412 1.97056 1.97544 0.01084 0.01317 0.01020 0.42423 0.36602 0.44074 0.13154 0.10667 0.14195 1.13227 0.85967 0.92078 0.94052 1.20323 1.14663 1.09499 0.48252 0.41768 0.38487 1.13227 0.85966 0.91999 0.94415 1.08517 1.13120 1.22769 0.37646 0.40307 0.51300 1.17424 0.81429 0.69880 0.81262 0.89480 0.89352 0.90994 0.19323 0.22002 0.25557 1.17438 0.81420 0.72407 0.54420 0.83557 0.85680 0.89703 0.01348 0.03407 0.13076 1.17413 0.81444 0.70317 0.83191 0.91618 0.91622 0.93561 0.24249 0.24640 0.28828 1.17426 0.81433 0.72456 0.69420 0.93166 0.88440 0.88691 0.22521 0.17414 0.17963 1.17429 0.81429 0.72603 0.69183 0.88028 0.89985 0.91378 0.16563 0.20272 0.22872 1.17437 0.81443 0.74560 0.66309 0.94817 0.87887 0.79616 0.20314 0.15221 0.11449 1.17437 0.81443 0.74582 0.66341 0.78440 0.87621 0.96187 0.10597 0.15195 0.20862 0.50554 0.25692 0.50479 0.25408 0.51753 0.28475 0.50186 0.25581 0.50153 0.24128 0.50125 0.24771 0.50983 0.29112 0.51189 0.28615 0.50795 0.23090 0.50987 0.28361 0.51180 0.27794 0.51117 0.27411 0.51441 0.25701 0.51431 0.27641 0.51346 0.27256 0.51323 0.26908 0.51448 0.25719 0.51394 0.27783 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 Si O O C C C C C C C H H H H H H H H H H H H H H H H H H 1.473826 -0.583156 -0.592651 -0.867033 -0.024556 -1.068828 -0.689303 -0.697417 -0.490528 -0.487051 0.237542 0.241130 0.197723 0.242322 0.257184 0.251039 0.199053 0.201963 0.261149 0.206528 0.210258 0.214719 0.228585 0.209281 0.213982 0.217686 0.228328 0.208224 0.00000 -1.29927387e-02 -7.78440118e-03 -3.96407195e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0330 -0.0198 -0.1008 0.1079 -69.6695 -68.7628 -71.1287 -2.9085 3.7274 3.9269 0.1842 1.0909 -1.2750 -2.9085 3.7274 3.9269 -8.9986 -3.7268 -8.5368 -9.9882 9.0414 -11.3549 0.4494 -3.4530 -6.7765 -5.3157 -1802.7224 -731.9935 -490.4470 -1.3246 50.0795 -12.0657 7.6095 20.6268 -1.4337 -398.9383 -379.9327 -202.6204 14.5851 27.7939 -10.3288 0 -716.8093958 8.726E-9 1.651E-5 0.1369137,0.8110376,-0.9479513,-2.1624193,2.7712031,2.9195482 C01 [X(C7H18O2Si1)] -0.0129927 -0.0077844 -0.0396407 @ 0.000063702 -0.000012455 0.000009369 -0.000063566 0.000036830 0.000026467 -0.000029322 0.000018399 -0.000024788 -0.000018711 0.000006715 -0.000011865 -0.000004548 0.000013724 -0.000014211 -0.000012514 -0.000028500 0.000009225 0.000015344 -0.000001465 0.000020623 -0.000003187 -0.000005314 0.000011666 0.000014318 -0.000040872 -0.000048332 0.000034230 -0.000001955 0.000009845 0.000006370 0.000000324 0.000011743 -0.000000718 -0.000015314 0.000011050 0.000001163 -0.000006723 0.000002622 -0.000007482 0.000015534 -0.000002113 -0.000002047 -0.000008679 -0.000009628 0.000014772 0.000020504 0.000002947 -0.000001014 -0.000000079 -0.000007573 -0.000003760 -0.000006254 -0.000005417 -0.000000838 0.000000058 -0.000011252 -0.000002997 0.000002277 0.000004896 0.000000950 -0.000001326 0.000002150 -0.000002505 0.000001074 0.000001961 0.000004815 0.000004703 0.000007706 -0.000001542 0.000005160 0.000005927 -0.000001311 0.000001005 0.000009470 0.000000235 0.000000908 -0.000002242 -0.000000706 -0.000000843 -0.000005573 0.000000869 0.000002563 -0.000004670 144.1592 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000087559 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H18O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1592 0 1 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19216.inp" -scrdir="/scratch/" chk=000087559-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 000087559 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 28 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 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 1.0078250 1.0078250 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 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 (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| 0.000127 0.000031 0.057226 0.015477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.730570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.3205975711 144 324 144 45 45 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 28 28 28 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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741818 0.000000 1.742666 2.841557 0.000000 1.903971 3.012866 2.912609 0.000000 2.949015 4.415318 3.562797 1.559199 0.000000 1.892727 2.850516 3.005546 3.211791 3.693897 0.000000 3.516958 5.097884 3.334728 2.568979 1.548166 4.406124 0.000000 4.294998 5.520607 5.028604 2.551283 1.548545 5.002119 2.544834 0.000000 2.836299 1.459140 3.512209 3.552752 5.080664 4.274942 5.654208 5.994126 0.000000 2.833566 3.458434 1.460235 4.330746 4.952351 3.562585 4.604525 6.452687 4.114457 0.000000 2.455927 3.093909 3.829988 1.110574 2.194762 3.452981 3.513546 2.664051 3.593999 5.170771 0.000000 2.496499 3.278968 3.052105 1.109223 2.189041 4.133909 2.734348 2.885745 3.362933 4.469566 1.776412 0.000000 3.026397 4.578300 3.795329 2.184237 1.111597 3.147091 2.169967 2.160720 5.507817 5.037262 2.608296 3.092864 0.000000 2.516053 3.827249 3.221412 3.506713 3.512380 1.104395 4.035726 4.849443 5.195512 3.768051 3.903766 4.466958 2.759919 0.000000 2.501557 2.987075 3.288719 4.141880 4.736094 1.104328 5.302524 6.084909 4.420738 3.387875 4.389865 4.952957 4.220860 1.791608 0.000000 2.504552 3.126656 3.944874 3.402955 3.903797 1.104433 4.925856 4.962024 4.519800 4.605526 3.288626 4.411081 3.277290 1.790980 1.781576 0.000000 4.010439 5.386620 3.680920 2.861945 2.191148 5.225556 1.107428 2.770902 5.661385 4.964684 3.787213 2.580665 3.092847 4.997550 6.086625 5.737866 0.000000 4.455103 6.103262 4.243250 3.532365 2.199114 5.037051 1.106112 2.813388 6.736955 5.387022 4.364860 3.783005 2.489170 4.458918 5.942147 5.518511 1.789064 0.000000 3.087455 4.708613 2.484505 2.787579 2.207633 3.955291 1.104183 3.516704 5.347137 3.609955 3.850055 2.983138 2.565270 3.568664 4.696726 4.687312 1.781707 1.800028 0.000000 4.668975 5.726482 5.254000 2.798845 2.195731 5.704611 2.827418 1.107248 5.932194 6.706357 2.939610 2.693482 3.090190 5.661519 6.745604 5.723871 2.599121 3.222507 3.822044 0.000000 4.503852 5.523543 5.559583 2.815444 2.208954 5.017984 3.517944 1.106310 6.031868 6.968956 2.474839 3.304073 2.504623 4.983834 6.107519 4.735433 3.810022 3.812675 4.383303 1.789632 0.000000 5.125990 6.488298 5.701377 3.523142 2.202644 5.627285 2.769314 1.106406 7.034387 7.070866 3.716626 3.873604 2.523934 5.275960 6.714143 5.612386 3.068496 2.582846 3.809471 1.788216 1.790585 0.000000 3.722649 2.070911 4.422609 4.566848 6.103096 4.878875 6.735353 6.981965 1.102982 4.786836 4.468596 4.432152 6.455314 5.887302 4.840338 5.023005 6.764034 7.809430 6.400895 6.935051 6.921636 8.036298 0.000000 3.172079 2.132456 4.026088 3.254713 4.801761 4.701677 5.508185 5.458511 1.109264 4.895977 3.101288 2.915628 5.357760 5.569372 5.061329 4.791368 5.403599 6.587591 5.416820 5.274507 5.425155 6.542316 1.798011 0.000000 3.103113 2.135208 3.188512 3.848037 5.274785 4.720034 5.545124 6.270504 1.108800 3.650968 4.162737 3.446451 5.802763 5.519786 4.820241 5.176756 5.430455 6.640142 5.128870 6.113918 6.490871 7.262302 1.800981 1.801945 0.000000 3.104847 3.123995 2.132755 4.737796 5.626430 3.891899 5.456684 7.075295 3.606692 1.108274 5.433133 4.805739 5.749851 4.355025 3.527485 4.828600 5.733771 6.325338 4.540859 7.269283 7.489622 7.801487 4.079494 4.546146 3.114425 0.000000 3.722064 4.401536 2.071241 4.948315 5.419205 4.562344 4.765391 6.880209 4.840966 1.102873 5.891934 4.919563 5.609488 4.622910 4.442850 5.621944 4.984387 5.473692 3.722806 7.038376 7.527900 7.420076 5.541004 5.563641 4.177475 1.801641 0.000000 3.157301 3.919534 2.134462 4.770804 5.208241 3.250810 4.917619 6.752829 4.844011 1.109311 5.558390 5.127581 5.055729 3.283554 2.900008 4.336467 5.478078 5.552826 3.894913 7.166929 7.221109 7.279828 5.443675 5.645388 4.554640 1.801865 1.798855 0.000000 C7H18O2Si 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 0 144.1592 AuxInfo=1/0/N:7,8,9,10,6,4,5,2,3,1/E:(1,2)(3,4)(8,9)/rA:28SiOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s5;s2;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3495333 0.6754900 0.5888193 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= 5050 NPrTT= 24134 LenC2= 4839 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -716.446415799317 -716.537817147974 -0.091401348657 -716.789827323056 -0.252010175082 -716.801511105725 -0.011683782669 -716.809191245414 -0.007680139689 -716.809307521773 -0.000116276359 -716.809315596531 -0.000008074758 -716.809317988940 -0.000002392409 -716.809381566824 -0.000063577883 -716.809381795351 -0.000000228527 -716.809381777265 0.000000018086 -716.809381818355 -0.000000041089 -716.809381819585 -0.000000001231 -716.809381819679 -0.000000000094 -716.809381819668 0.000000000011 -716.809381819678 -0.000000000010 -716.809381820 16 7.135492002454e+02 -3.054887029154e+03 9.402078495177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 402653184 MDV= 348068379 LenX= 348068379 LenY= 348047202 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034418. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.12D-15 1.15D-09 XBig12= 9.29D+01 2.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.12D-15 1.15D-09 XBig12= 4.97D+00 3.74D-01. 84 vectors produced by pass 2 Test12= 5.12D-15 1.15D-09 XBig12= 1.21D-02 1.19D-02. 84 vectors produced by pass 3 Test12= 5.12D-15 1.15D-09 XBig12= 1.76D-06 1.17D-04. 33 vectors produced by pass 4 Test12= 5.12D-15 1.15D-09 XBig12= 6.45D-11 6.97D-07. 3 vectors produced by pass 5 Test12= 5.12D-15 1.15D-09 XBig12= 3.12D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.900 -1.241 102.447 1.363 0.990 96.147 159.995 0.689 155.651 -0.074 -0.045 153.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.900S 2017-06-15T13:46:52.000+02:00 -65.48593 -18.74183 -18.74037 -9.93354 -9.93317 -9.90357 -9.88033 -9.87719 -9.87425 -9.86789 -5.10312 -3.51575 -3.51375 -3.51147 -0.90057 -0.88455 -0.71883 -0.63844 -0.61163 -0.60369 -0.60275 -0.60076 -0.49867 -0.45850 -0.41686 -0.40686 -0.38806 -0.38758 -0.38077 -0.37719 -0.37186 -0.36054 -0.35718 -0.35159 -0.33672 -0.32673 -0.31344 -0.29402 -0.28496 -0.27731 -0.26823 -0.25763 -0.22436 -0.21773 -0.21251 0.03240 0.04072 0.05873 0.08035 0.09323 0.11057 0.11397 0.12160 0.12418 0.13012 0.13939 0.14825 0.15344 0.15528 0.16026 0.16645 0.17198 0.17737 0.18209 0.19212 0.19718 0.20179 0.20481 0.20931 0.22060 0.22641 0.23887 0.25081 0.25789 0.26958 0.27753 0.28719 0.29246 0.30128 0.31174 0.31997 0.33534 0.33716 0.35222 0.35342 0.38353 0.39365 0.40475 0.43630 0.45506 0.46533 0.48388 0.50548 0.51311 0.53692 0.55410 0.62920 0.74780 0.75897 0.80639 0.81408 0.84188 0.85818 0.88663 0.91481 0.92101 0.94449 0.96201 0.98080 1.01013 1.02625 1.04276 1.04910 1.05621 1.07248 1.08561 1.08849 1.10977 1.13364 1.13994 1.14685 1.17916 1.18711 1.20346 1.22507 1.26890 1.30038 1.35363 1.55585 1.69224 4.96297 5.00947 5.03148 5.56114 22.50214 22.51798 22.52314 22.60405 22.64003 22.64962 22.67672 41.49619 41.54862 142.90751 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 Si O O C C C C C C C H H H H H H H H H H H H H H H H H H 1.473834 -0.583158 -0.592679 -0.866922 -0.024658 -1.068808 -0.689367 -0.697303 -0.490545 -0.487096 0.237527 0.241109 0.197736 0.242325 0.257188 0.251044 0.199072 0.201989 0.261160 0.206506 0.210238 0.214698 0.228585 0.209292 0.213977 0.217697 0.228332 0.208226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si O O C C C C C C C 1.473834 -0.583158 -0.592679 -0.388286 0.173078 -0.318251 -0.027145 -0.065860 0.161309 0.167159 0.00000 -1.22208214e-02 -5.93328616e-03 -4.02479638e-02 1.15900196e+02 -1.24059419e+00 1.02446743e+02 1.36321592e+00 9.89809297e-01 9.61468119e+01 -7.5803 -4.6165 -0.0008 0.0004 0.0011 12.8491 30.6304 51.8200 59.8204 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 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 28.5447 51.4343 59.6587 69.5844 80.7891 86.8333 104.0204 106.7675 139.4565 146.5499 195.7682 215.8822 226.8121 240.9865 251.8119 279.3548 341.2836 366.1203 399.9471 421.9043 568.9383 660.3619 696.0099 738.8668 801.4979 816.4674 864.3597 879.3138 922.1720 953.6553 963.2075 1036.1468 1042.6417 1054.7687 1108.0199 1119.5459 1120.2376 1143.8773 1144.7491 1174.6951 1212.8266 1233.5349 1310.1309 1323.4442 1327.2816 1376.6684 1398.9307 1420.4542 1439.5901 1441.4974 1442.7044 1449.5059 1466.0679 1470.6659 1471.1617 1473.1110 1473.3749 1475.3561 1479.8447 1490.4907 2941.0203 2944.0004 2951.1216 2963.6859 2965.6484 2971.2669 2994.1664 3022.4455 3026.7631 3027.5213 3058.2925 3064.7595 3066.5982 3079.3502 3081.5190 3082.6325 3097.9436 3100.2842 2.5846 1.4990 1.6900 2.4153 2.5318 1.1190 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