Gaussian 09 GINC-KIMIK2069 CBGUSER 000140025 EM64L-G09RevD.01 15-Jul-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 176.27799999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11687.inp" -scrdir="/scratch/" chk=000140025.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140025 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 28 28 12 12 12 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 1 1 1 1 1 1 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 3 5 6 7 4 8 9 10 11 13 14 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 35 36 1.8665 1.8783 1.8783 1.878 1.8665 1.8782 1.8783 1.8781 1.5025 1.0964 1.0964 1.5026 1.0963 1.0965 1.0939 1.0939 1.094 1.094 1.094 1.094 1.094 1.0939 1.0934 1.094 1.094 1.094 1.0939 1.0941 1.094 1.0933 1.094 1.094 1.3428 1.0881 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 5 5 6 4 4 4 8 8 9 1 1 1 11 11 13 2 2 2 12 12 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 3 3 12 4 4 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 6 7 6 7 7 8 9 10 9 10 10 11 13 14 13 14 14 12 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 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 11 36 36 109.7031 109.7213 109.7373 109.2172 109.2249 109.2201 109.7033 109.7255 109.7421 109.2138 109.2237 109.2154 113.9958 108.759 108.8143 110.5638 108.029 106.3892 114.0033 108.9894 108.7102 108.0577 110.5013 106.2858 110.615 110.6361 110.6136 108.2947 108.3002 108.2955 110.9003 110.518 110.6187 108.1356 108.3233 108.2515 110.7054 110.5487 110.6958 108.2895 108.4062 108.1054 110.6155 110.6243 110.6388 108.2896 108.2908 108.2955 110.8756 110.5281 110.6149 108.1528 108.3251 108.2516 110.6882 110.706 110.5523 108.403 108.111 108.2906 123.8022 117.3337 118.8403 123.7767 117.2416 118.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 13 13 14 14 2 2 15 15 16 16 3 3 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 11 13 14 11 13 14 11 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 15 16 12 15 16 12 15 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 12 35 11 36 11 36 11 36 4 36 4 36 179.999 56.1346 -59.3662 -60.0157 176.1198 60.619 59.9944 -63.8701 -179.3709 59.9607 179.9633 -60.034 -60.3315 59.6711 179.6738 -179.7227 -59.7201 60.2826 62.6149 -177.4731 -57.599 -177.104 -57.192 62.6821 -57.7099 62.2021 -177.9238 55.4764 175.4743 -64.7643 -64.8193 55.1787 174.9401 175.7914 -64.2106 55.5507 -180.0 -59.1973 56.2489 -60.0161 60.7866 176.2328 59.9938 -179.2035 -63.7573 -60.0327 59.956 179.9675 179.6718 -60.3394 59.672 60.2891 -179.7222 -59.7107 62.404 -177.6718 -57.7934 -177.3142 -57.39 62.4884 -57.9263 61.9979 -178.1238 -64.7756 55.4564 175.4586 174.9264 -64.8416 55.1605 55.5446 175.7766 -64.2213 -122.6448 59.1559 0.2407 -177.9586 116.2826 -61.9167 -118.5745 62.8973 120.1046 -58.4236 4.2041 -174.3241 -178.7409 -0.2365 -0.567 177.9373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 8256 NPrTT= 38548 LenC2= 7523 LenP2D= 23131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00342 0.00625 0.00781 0.00993 0.01055 0.01055 0.01058 0.01086 0.01209 0.01595 0.02488 0.03360 0.04318 0.04491 0.04727 0.05229 0.05285 0.05346 0.05492 0.05540 0.05585 0.05786 0.05871 0.05911 0.05954 0.05957 0.05963 0.05966 0.05973 0.05979 0.05997 0.06008 0.06019 0.06054 0.07521 0.09486 0.10467 0.12837 0.13035 0.13537 0.14697 0.14802 0.15184 0.15778 0.15816 0.15970 0.15990 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16017 0.16031 0.16081 0.16122 0.18556 0.20030 0.20808 0.20810 0.20820 0.20852 0.20944 0.21468 0.21789 0.21998 0.22017 0.22454 0.32119 0.33096 0.34073 0.34083 0.34121 0.34198 0.34314 0.34347 0.34350 0.34354 0.34354 0.34356 0.34357 0.34357 0.34359 0.34360 0.34361 0.34362 0.34363 0.34386 0.34420 0.34426 0.34598 0.34970 0.35026 0.38821 0.61085 RFO step: Lambda=-4.51439448D-08. 1 2 3 0.00381841 0.00000457 0.00000000 0.00000261 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.66955 3.62403 3.62160 3.61948 3.66948 3.62408 3.62173 3.61952 2.85677 2.09447 2.09671 2.85675 2.09673 2.09447 2.09006 2.09001 2.09003 2.08980 2.08996 2.09010 2.09003 2.08975 2.09008 2.09003 2.09006 2.09002 2.08975 2.08995 2.09010 2.09008 2.09004 2.08975 2.57682 2.08323 2.08320 1.89983 1.91103 1.90176 1.91587 1.92001 1.91517 1.90018 1.91106 1.90187 1.91562 1.91996 1.91499 1.97512 1.88197 1.87612 1.92993 1.92992 1.86651 1.97520 1.87610 1.88185 1.93015 1.92977 1.86645 1.93830 1.93796 1.94008 1.88177 1.88250 1.88072 1.93595 1.93662 1.94218 1.88084 1.88455 1.88128 1.93943 1.94022 1.93069 1.88270 1.88400 1.88462 1.94024 1.93834 1.93767 1.88253 1.88078 1.88179 1.93593 1.93657 1.94217 1.88087 1.88457 1.88130 1.93070 1.93949 1.94016 1.88398 1.88464 1.88269 2.19267 2.02607 2.06425 2.19224 2.02623 2.06453 -2.98072 1.16220 -0.84462 -0.88627 -3.02654 1.24984 1.20850 -0.93177 -2.93858 1.07612 -3.11341 -1.01989 -1.01534 1.07833 -3.11134 -3.12445 -1.03079 1.06273 1.08826 -3.10489 -1.01015 -3.11032 -1.02028 1.07445 -0.99829 1.09175 -3.09670 1.14224 -3.04385 -0.95015 -0.93921 1.15790 -3.03160 -3.04874 -0.95164 1.14205 -2.98238 -0.84593 1.16075 -0.88800 1.24845 -3.02805 1.20664 -2.94010 -0.93341 -1.02175 1.07441 -3.11526 -3.11331 -1.01714 1.07637 1.06118 -3.12584 -1.03232 1.09067 -3.10248 -1.00776 -3.10761 -1.01758 1.07714 -0.99592 1.09412 -3.09435 -0.95089 1.14152 -3.04457 -3.03279 -0.94038 1.15671 1.14131 -3.04946 -0.95237 -1.84164 1.27852 0.27175 -2.89128 2.33571 -0.82732 -1.84335 1.27711 2.33379 -0.82894 0.26984 -2.89288 3.09020 -0.02984 -0.02953 3.13362 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 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 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00005 0.00002 0.00002 0.00000 0.00006 0.00002 0.00000 -0.00004 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00017 -0.00004 -0.00002 0.00012 -0.00025 0.00003 0.00018 -0.00006 -0.00007 0.00014 -0.00022 0.00003 -0.00019 -0.00005 0.00021 -0.00005 0.00000 0.00010 -0.00024 0.00025 -0.00007 0.00001 -0.00004 0.00012 0.00011 -0.00006 -0.00007 0.00003 -0.00001 0.00001 -0.00009 0.00003 -0.00002 0.00003 0.00005 0.00001 0.00001 -0.00012 0.00016 -0.00004 -0.00003 0.00001 -0.00006 0.00008 -0.00005 -0.00001 0.00001 0.00003 -0.00012 0.00006 -0.00002 0.00004 0.00005 0.00001 0.00014 -0.00001 -0.00010 -0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00043 0.00066 0.00045 0.00066 0.00088 0.00068 0.00065 0.00087 0.00067 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0.00059 0.00037 0.00044 0.00050 -0.00003 0.00001 -0.00007 0.00010 0.00014 0.00006 0.00004 0.00008 0.00000 0.00026 0.00038 0.00049 0.00061 0.00043 0.00055 0.00025 0.00041 0.00047 0.00063 0.00053 0.00069 0.00033 0.00017 0.00021 0.00005 0.00003 0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00011 0.00013 0.00018 -0.00043 0.00016 0.00009 -0.00013 0.00007 0.00021 -0.00039 0.00015 0.00007 -0.00005 0.00000 0.00002 -0.00010 0.00006 0.00000 0.00003 -0.00005 -0.00015 0.00010 0.00008 0.00017 -0.00005 -0.00013 0.00002 -0.00001 0.00000 -0.00013 0.00013 -0.00007 0.00007 -0.00002 0.00002 -0.00010 -0.00015 0.00031 -0.00004 -0.00002 0.00000 -0.00011 0.00015 -0.00005 0.00000 0.00000 0.00002 -0.00016 0.00015 -0.00006 0.00007 -0.00001 0.00002 0.00024 -0.00009 -0.00011 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00007 -0.00004 -0.00003 0.00043 0.00040 0.00035 0.00062 0.00059 0.00054 0.00083 0.00080 0.00075 0.00085 0.00096 0.00083 0.00084 0.00094 0.00082 0.00080 0.00090 0.00078 0.00063 0.00071 0.00078 0.00075 0.00084 0.00091 0.00044 0.00052 0.00059 -0.00052 -0.00074 -0.00064 -0.00043 -0.00065 -0.00055 -0.00048 -0.00070 -0.00060 0.00011 -0.00005 0.00003 0.00035 0.00018 0.00026 0.00049 0.00032 0.00041 0.00104 0.00105 0.00114 0.00101 0.00103 0.00112 0.00095 0.00096 0.00105 0.00058 0.00066 0.00075 0.00074 0.00082 0.00090 0.00048 0.00056 0.00065 -0.00043 -0.00034 -0.00052 -0.00035 -0.00026 -0.00044 -0.00045 -0.00036 -0.00054 0.00144 0.00153 0.00144 0.00153 0.00147 0.00155 0.00216 0.00221 0.00222 0.00228 0.00216 0.00221 0.00021 0.00016 0.00013 0.00007 3.66957 3.62405 3.62158 3.61951 3.66953 3.62409 3.62171 3.61954 2.85682 2.09444 2.09668 2.85681 2.09669 2.09444 2.09005 2.09001 2.09003 2.08978 2.08995 2.09009 2.09003 2.08976 2.09007 2.09003 2.09005 2.09002 2.08975 2.08994 2.09009 2.09007 2.09004 2.08976 2.57684 2.08322 2.08318 1.89990 1.91092 1.90189 1.91605 1.91958 1.91534 1.90027 1.91094 1.90194 1.91583 1.91957 1.91513 1.97519 1.88192 1.87612 1.92994 1.92982 1.86657 1.97521 1.87613 1.88180 1.93001 1.92987 1.86653 1.93847 1.93790 1.93996 1.88179 1.88250 1.88072 1.93582 1.93675 1.94211 1.88091 1.88453 1.88130 1.93934 1.94007 1.93101 1.88266 1.88398 1.88462 1.94013 1.93849 1.93762 1.88252 1.88078 1.88181 1.93577 1.93672 1.94211 1.88094 1.88456 1.88133 1.93094 1.93940 1.94005 1.88398 1.88465 1.88265 2.19267 2.02606 2.06426 2.19231 2.02619 2.06450 -2.98029 1.16259 -0.84427 -0.88565 -3.02595 1.25037 1.20933 -0.93097 -2.93783 1.07697 -3.11245 -1.01906 -1.01449 1.07927 -3.11052 -3.12365 -1.02989 1.06351 1.08889 -3.10418 -1.00937 -3.10957 -1.01944 1.07536 -0.99785 1.09227 -3.09611 1.14172 -3.04459 -0.95079 -0.93963 1.15725 -3.03214 -3.04922 -0.95234 1.14146 -2.98227 -0.84598 1.16078 -0.88765 1.24863 -3.02779 1.20713 -2.93978 -0.93301 -1.02072 1.07547 -3.11411 -3.11230 -1.01611 1.07749 1.06212 -3.12488 -1.03127 1.09124 -3.10182 -1.00701 -3.10688 -1.01676 1.07805 -0.99544 1.09468 -3.09370 -0.95132 1.14119 -3.04509 -3.03314 -0.94063 1.15627 1.14086 -3.04982 -0.95291 -1.84020 1.28005 0.27319 -2.88976 2.33718 -0.82576 -1.84120 1.27932 2.33601 -0.82666 0.27200 -2.89067 3.09042 -0.02968 -0.02940 3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.012976 0.003819 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.092412e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 3 5 6 7 4 8 9 10 11 13 14 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 35 36 1.9418 1.9178 1.9165 1.9153 1.9418 1.9178 1.9165 1.9154 1.5117 1.1083 1.1095 1.5117 1.1095 1.1083 1.106 1.106 1.106 1.1059 1.106 1.106 1.106 1.1058 1.106 1.106 1.106 1.106 1.1058 1.106 1.106 1.106 1.106 1.1059 1.3636 1.1024 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 5 5 6 4 4 4 8 8 9 1 1 1 11 11 13 2 2 2 12 12 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 3 3 12 4 4 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 6 7 6 7 7 8 9 10 9 10 10 11 13 14 13 14 14 12 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 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 11 36 36 108.8523 109.4939 108.9629 109.7713 110.0085 109.7312 108.8724 109.4959 108.969 109.757 110.0054 109.7208 113.166 107.8287 107.4936 110.5766 110.5762 106.9429 113.1709 107.4928 107.8223 110.5897 110.568 106.9398 111.0566 111.0366 111.1585 107.8177 107.8595 107.7572 110.9216 110.9601 111.2785 107.7642 107.9767 107.7896 111.1212 111.1664 110.6205 107.8708 107.9452 107.981 111.1676 111.0587 111.0201 107.8609 107.7606 107.8186 110.9207 110.9572 111.2783 107.7661 107.978 107.7907 110.6212 111.1246 111.163 107.9443 107.9819 107.8702 125.6309 116.0854 118.2728 125.6062 116.0945 118.2887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 13 13 14 14 2 2 15 15 16 16 3 3 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 13 14 11 13 14 11 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 15 16 12 15 16 12 15 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 12 35 11 36 11 36 11 36 4 36 4 -170.7827 66.5889 -48.3929 -50.7794 -173.4078 71.6104 69.2421 -53.3864 -168.3681 61.6569 -178.385 -58.4354 -58.1745 61.7836 -178.2667 -179.0179 -59.0598 60.8899 62.3525 -177.8969 -57.8776 -178.2083 -58.4578 61.5616 -57.1977 62.5529 -177.4277 65.4453 -174.3996 -54.4399 -53.8125 66.3426 -173.6976 -174.68 -54.5248 65.4349 -170.8777 -48.4683 66.5063 -50.8784 71.531 -173.4944 69.1353 -168.4553 -53.4807 -58.5421 61.5594 -178.491 -178.3795 -58.2781 61.6715 60.8011 -179.0975 -59.1478 62.4905 -177.759 -57.7404 -178.0532 -58.3028 61.7159 -57.062 62.6884 -177.293 -54.4821 65.4044 -174.4412 -173.7663 -53.8797 66.2747 65.3925 -174.7209 -54.5665 -105.5179 73.2538 15.5701 -165.6582 133.8265 -47.4018 -105.6163 73.1731 133.7161 -47.4945 15.4606 -165.75 177.0556 -1.7097 -1.6918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.27799999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.007464 0.000000 1.866540 5.138692 0.000000 5.160641 1.866486 3.914293 0.000000 1.878290 7.683832 3.062018 6.812005 0.000000 1.878263 6.630859 3.062338 5.692647 3.062397 0.000000 1.878028 5.409598 3.062446 5.171597 3.062351 3.062239 0.000000 7.684346 1.878220 6.796536 3.061919 9.432902 8.038794 7.126297 0.000000 6.632348 1.878267 5.673746 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-0.19700 0.18714 -0.24603 -0.32472 0.92018 -0.05376 -0.64182 0.28206 0.68158 0.62830 0.10134 0.30256 -0.54761 -0.04819 -0.79222 0.31353 0.53142 0.06852 0.22195 -0.33608 -0.08949 0.12909 0.91968 -0.06913 0.34132 0.36938 0.07453 0.42462 -1.82441 -0.27840 -0.64137 1.53545 -3.80337 -2.04624 0.15419 -0.02072 0.08582 0.10647 -0.27350 0.09075 0.07490 -0.03878 -0.09075 -0.03669 -0.00183 0.02361 0.00958 -0.11175 -0.02467 -0.08609 -0.07431 0.04966 0.01413 -0.01050 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22058 0.89595 1.08527 0.79575 0.26986 1.97557 1.97598 1.97576 0.00997 0.00991 0.00995 0.44415 0.44350 0.44357 0.12293 0.13846 0.13969 0.74952 1.22058 0.89595 1.08529 0.79589 0.26904 1.97555 1.97596 1.97577 0.00998 0.00992 0.00994 0.44392 0.44331 0.44375 0.12201 0.13850 0.13935 1.17413 0.81426 0.70095 0.81611 0.90473 0.94165 0.90374 0.16319 0.24434 0.21347 1.17413 0.81426 0.70101 0.81604 0.90408 0.94204 0.90382 0.16332 0.24511 0.21424 1.17412 0.81441 0.70434 0.81873 0.94548 0.91043 0.92262 0.27120 0.22632 0.23963 1.17412 0.81442 0.70411 0.81971 0.91208 0.90950 0.95771 0.23545 0.22952 0.28366 1.17411 0.81439 0.70378 0.82530 0.92303 0.94351 0.91340 0.23312 0.27114 0.23315 1.17412 0.81441 0.70433 0.81877 0.94550 0.91028 0.92269 0.27103 0.22642 0.23963 1.17412 0.81442 0.70413 0.81975 0.91225 0.90937 0.95767 0.23560 0.22939 0.28399 1.17411 0.81439 0.70375 0.82557 0.92378 0.94293 0.91321 0.23412 0.27145 0.23271 1.17443 0.81406 0.75334 0.46252 0.90611 0.77119 0.91682 -0.00621 0.24736 0.11691 1.17443 0.81406 0.75309 0.46559 0.90616 0.77033 0.91715 -0.00256 0.24606 0.11967 0.51148 0.25173 0.50865 0.25454 0.50886 0.25413 0.51146 0.25094 0.50756 0.25817 0.50724 0.25618 0.50750 0.25783 0.50793 0.25232 0.50730 0.25434 0.50762 0.25822 0.50739 0.26177 0.50764 0.25787 0.50787 0.24254 0.50749 0.25791 0.50755 0.25814 0.50720 0.25622 0.50791 0.25134 0.50733 0.25444 0.50763 0.25855 0.50786 0.24181 0.50741 0.26219 0.50762 0.25753 0.52241 0.23945 0.52234 0.23843 -0.0025 -0.1254 0.0005 0.1255 -92.6609 -94.8862 -92.6839 0.0357 -0.1543 -0.0880 0.7495 -1.4759 0.7264 0.0357 -0.1543 -0.0880 -0.0727 -22.8391 -0.0584 -0.2208 -7.1255 -0.0371 -0.0349 -10.6199 0.2024 0.8185 -5283.9680 -776.0123 -661.6320 2.5624 -71.4673 -0.1827 -0.1791 38.0237 0.0656 -923.0710 -1017.7124 -235.1840 0.6668 -15.1165 0.1048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.27799999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682647 0.000000 1.941840 5.123558 0.000000 5.122734 1.941808 3.974779 0.000000 1.917755 7.548147 3.139297 6.879423 0.000000 1.916467 5.859661 3.150771 5.461643 3.136415 0.000000 1.915346 5.113349 3.139507 5.138569 3.140056 3.133673 0.000000 7.547498 1.917780 6.879913 3.139683 9.427865 7.543755 7.012944 0.000000 5.863405 1.916538 5.465265 3.150840 7.549081 6.512641 4.775810 3.136219 0.000000 5.111000 1.915369 5.137787 3.139619 7.010605 4.770274 4.575166 3.140036 3.133549 0.000000 2.892366 3.860625 1.511740 2.558326 4.490763 3.479618 3.661596 5.499689 4.582730 4.032927 0.000000 3.859969 2.892406 2.558620 1.511727 5.499576 4.580066 4.032813 4.491237 3.480744 3.660612 1.363595 0.000000 2.513378 5.358507 1.108344 4.221327 3.361607 4.085938 3.247378 7.122516 5.357350 5.656534 2.165998 2.712189 0.000000 2.509403 6.004384 1.109531 4.657885 3.200683 3.416734 4.068538 7.664921 6.496694 5.985766 2.166890 3.342239 1.782196 0.000000 6.003832 2.509371 4.657965 1.109544 7.664923 6.493349 5.986563 3.201746 3.416056 4.068776 3.341709 2.167060 4.715509 5.271745 0.000000 5.356857 2.513258 4.220566 1.108344 7.120629 5.353000 5.657011 3.361202 4.086030 3.248186 2.711340 2.165876 4.693817 4.714549 1.782171 0.000000 2.534798 8.101440 3.361592 7.236078 1.106014 3.337137 4.104011 9.928374 8.292127 7.561394 4.719644 5.876041 3.718742 3.045851 8.003238 7.343572 0.000000 2.534508 8.102132 4.109965 7.643881 1.105988 3.367100 3.349012 9.987177 8.040175 7.368314 5.352255 6.326766 4.358330 4.243178 8.488687 7.882693 1.787476 0.000000 2.536172 7.808375 3.335593 7.090869 1.105994 4.102163 3.366218 9.704054 7.589325 7.501097 4.784372 5.630240 3.185476 3.446044 7.761904 7.463894 1.787956 1.786772 0.000000 2.531682 5.003897 3.379478 4.766561 4.100314 1.105872 3.324063 6.592877 5.857174 3.779331 3.211645 4.143814 4.343407 3.799528 5.847645 4.583528 4.361490 4.371473 4.973304 0.000000 2.532268 6.553923 4.118025 6.390195 3.337642 1.105959 3.369659 8.223416 7.092570 5.262656 4.525952 5.546064 4.954247 4.398492 7.445459 6.310560 3.616782 3.193683 4.362432 1.786731 0.000000 2.536656 6.497946 3.347088 5.841832 3.368699 1.106034 4.100399 8.095475 7.318092 5.488564 3.717722 4.974412 4.370220 3.250649 6.828829 5.574558 3.194820 3.702351 4.375274 1.789206 1.787150 0.000000 2.533466 5.532119 3.396273 5.487298 3.307192 4.097773 1.105997 7.425507 4.863927 5.314365 4.085066 4.281611 3.130038 4.326289 6.185982 6.153477 4.336652 3.578125 3.158349 4.361832 4.358401 4.973582 0.000000 2.533974 5.780541 4.108829 6.037401 3.412491 3.306029 1.105846 7.623347 5.417411 4.957354 4.630013 5.043251 4.293388 4.944429 6.934409 6.497903 4.411444 3.252629 3.754863 3.554209 3.167937 4.341299 1.787951 0.000000 2.526646 4.060861 3.294292 4.317046 4.098134 3.389204 1.106020 5.943339 3.759936 3.557051 3.336467 3.430658 3.457944 4.333822 5.187450 4.883018 4.968378 4.382982 4.350367 3.208163 3.747439 4.384920 1.788938 1.789222 0.000000 7.806525 2.536321 7.090948 3.337122 9.702439 7.582440 7.502310 1.105996 4.102134 3.365580 5.630277 4.785436 7.465569 7.761513 3.449011 3.186136 10.101193 10.279317 10.066680 6.581956 8.289381 8.015323 8.018301 8.106756 6.465712 0.000000 8.101525 2.534846 7.236825 3.361253 9.929461 8.287280 7.564661 1.106010 3.337756 4.104028 5.875849 4.720133 7.346048 8.003298 3.046034 3.717003 10.425517 10.558518 10.104009 7.396739 9.028401 8.811851 7.845242 8.260593 6.521078 1.787970 0.000000 8.101593 2.534308 7.644364 4.110153 9.987310 8.035231 7.370647 1.105992 3.365629 3.349450 6.327059 5.352330 7.884273 8.488782 4.243661 4.358378 10.557530 10.453103 10.281140 7.056622 8.600174 8.671476 7.797198 7.855796 6.270168 1.786815 1.787486 0.000000 5.009113 2.531717 4.772068 3.380737 6.599793 5.858720 3.785230 4.100105 1.105849 3.322755 4.148326 3.214216 4.589629 5.853034 3.800229 4.344742 7.403529 7.062718 6.590444 5.346662 6.398283 6.716870 3.783540 4.453622 2.840127 4.973322 4.362450 4.369584 0.000000 6.559525 2.532290 6.394960 4.118007 8.230840 7.094285 5.270722 3.336050 1.105955 3.370609 5.549563 4.527396 6.315951 7.449863 4.397322 4.954268 9.035008 8.607475 8.298590 6.398636 7.545600 7.972485 5.383295 5.728121 4.241312 4.360831 3.615817 3.190626 1.786729 0.000000 6.500528 2.536716 5.843954 3.346031 8.099934 7.317046 5.492879 3.369750 1.106032 4.100262 4.975309 3.717525 5.577618 6.830640 3.248794 4.369152 8.815964 8.675588 8.021348 6.714043 7.970099 8.059963 5.412611 6.227949 4.563478 4.376579 3.196823 3.702360 1.789199 1.787156 0.000000 4.058645 2.526679 4.316644 3.294800 5.941000 3.756023 3.555808 4.098197 3.388675 1.106025 3.431768 3.335575 4.882170 5.187467 4.334128 3.459782 6.518312 6.267774 6.464032 2.836661 4.234722 4.561274 4.384082 3.928553 2.609295 4.350270 4.968443 4.383103 3.206399 3.748321 4.383920 0.000000 5.526911 2.533535 5.484255 3.396104 7.419817 4.854968 5.312265 3.307743 4.097756 1.105999 4.279793 4.083202 6.151105 6.182780 4.326728 3.130467 7.838281 7.791643 8.013797 3.774105 5.371839 5.404685 6.139972 5.673212 4.383889 3.158177 4.336838 3.579842 4.360688 4.359320 4.973627 1.788932 0.000000 5.779591 2.533952 6.037648 4.108920 7.622553 5.413060 4.959000 3.411817 3.306124 1.105850 5.044104 4.629505 6.498469 6.934513 4.944527 4.293904 8.258645 7.854972 8.107406 4.449386 5.720920 6.224401 5.677030 5.149719 3.931421 3.753014 4.411234 3.252295 3.552750 3.169242 4.341752 1.789239 1.787949 0.000000 3.281559 4.047946 2.228503 2.778125 4.891692 3.238899 4.268088 5.509827 5.149244 3.920383 1.102398 2.121022 3.121020 2.522316 3.652269 2.480190 4.964705 5.687137 5.380438 2.809280 4.316717 3.278176 4.884412 5.096755 3.916269 5.431906 6.000548 6.342680 4.851073 6.046601 5.631045 3.390088 3.880147 4.983454 0.000000 4.047279 3.281007 2.778906 2.228585 5.510541 5.146573 3.918832 4.892470 3.239100 4.265648 2.121183 1.102381 2.481820 3.653671 2.523144 3.121113 6.002193 6.342624 5.433003 4.846462 6.042949 5.630421 3.880904 4.981315 3.386284 5.381990 4.966280 5.686907 2.810546 4.317138 3.277624 3.913058 4.881603 5.094763 3.093416 0.000000 1.2250513 0.2849599 0.2759313 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= 178 178 178 179 179 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 38548 LenC2= 7570 LenP2D= 23304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.72D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.969888179120 -973.181385139028 -0.211496959908 -973.568908905930 -0.387523766902 -973.569208657901 -0.000299751971 -973.569880651031 -0.000671993129 -973.569904716536 -0.000024065505 -973.569905706506 -0.000000989970 -973.570363419972 -0.000457713466 -973.570364158700 -0.000000738728 -973.570364108972 0.000000049728 -973.570364188464 -0.000000079491 -973.570364194242 -0.000000005778 -973.570364194702 -0.000000000460 -973.570364194738 -0.000000000036 -973.570364195 14 9.702639639852e+02 -4.122259072817e+03 1.263966904476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00122008e-03 -4.93530345e-02 2.08733293e-04 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 14 14 6 6 6 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 1 1 1 1 1 1 0.006055866 0.009502371 -0.002325592 -0.005954632 0.009691702 0.002723364 -0.008119948 -0.010549140 -0.000856608 0.008377125 -0.011558393 0.000613338 0.002229392 -0.001477937 0.001722686 0.000238444 -0.000421485 -0.003121202 -0.001358153 0.002418390 0.000686744 -0.002290980 -0.001448318 -0.001810426 -0.000267155 -0.000428291 0.003111038 0.001374039 0.002332678 -0.000697606 0.011886472 -0.000254721 0.004499118 -0.012234440 0.000023977 -0.004354521 -0.002335343 -0.001200492 0.007155186 0.007480228 -0.007147452 -0.001427342 -0.007578260 -0.006920379 0.001409982 0.002289992 -0.000865244 -0.007217349 0.004993216 -0.006044123 -0.000844312 0.005347350 0.005272630 -0.000597626 0.000445834 -0.000251671 0.007851661 -0.005448213 0.001004705 -0.005257253 0.004501694 0.005217584 -0.002934124 0.003596761 -0.005962282 -0.003905607 -0.002746382 0.001273419 0.007262954 0.003887783 0.006679678 -0.000418200 -0.006720524 0.001823449 -0.003208749 -0.000460871 -0.000177469 -0.007850616 -0.005063676 -0.005966958 0.000802070 -0.005273239 0.005317749 0.000628986 0.005467817 0.000867075 0.005232806 -0.004418219 0.005265884 0.002984649 -0.003717090 -0.005936236 0.003847651 0.006764766 0.001693304 0.003251848 0.002753403 0.001327990 -0.007287471 -0.003808571 0.006642794 0.000453686 0.001023499 0.000297726 -0.008645928 -0.000917985 -0.000042510 0.008522763 0.012234440 0.004905112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.580845797742 -973.580873305014 -0.000027507273 -973.581421287408 -0.000547982394 -973.581422283605 -0.000000996197 -973.581422227381 0.000000056224 -973.581422310882 -0.000000083502 -973.581422317129 -0.000000006246 -973.581422318126 -0.000000000997 -973.581422318133 -0.000000000007 -973.581422318 9 9.693050359678e+02 -4.117625133422e+03 1.262136013914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.428852 -65.428844 -9.890049 -9.889563 -9.876318 -9.876313 -9.866301 -9.866299 -9.865269 -9.865267 -9.864461 -9.864449 -5.049844 -5.049833 -3.460362 -3.460353 -3.460138 -3.460128 -3.460042 -3.460033 -0.709512 -0.654658 -0.636924 -0.622591 -0.604799 -0.604429 -0.603522 -0.603434 -0.559719 -0.480954 -0.413177 -0.409156 -0.389115 -0.384603 -0.366317 -0.360778 -0.357605 -0.356648 -0.354642 -0.350323 -0.342263 -0.339964 -0.336478 -0.336103 -0.330779 -0.330747 -0.321490 -0.321285 -0.292294 -0.273090 -0.264145 -0.255086 -0.254767 -0.254650 -0.254286 -0.181079 -0.007434 0.048864 0.065839 0.071200 0.071935 0.077245 0.080630 0.086603 0.087907 0.114566 0.117298 0.120552 0.122397 0.127924 0.134527 0.136245 0.142864 0.151451 0.163227 0.166420 0.169571 0.171981 0.176859 0.184595 0.190792 0.193324 0.198218 0.200310 0.202091 0.214553 0.218091 0.219958 0.221093 0.233007 0.237657 0.243672 0.251389 0.262776 0.272981 0.275587 0.286088 0.289698 0.296244 0.297759 0.312504 0.314269 0.320184 0.323169 0.334098 0.337107 0.348439 0.370179 0.374426 0.375041 0.402800 0.418960 0.421367 0.429567 0.438349 0.472930 0.483878 0.502913 0.506605 0.517366 0.518609 0.536718 0.540395 0.553157 0.558723 0.575975 0.598602 0.633782 0.678773 0.689322 0.838043 0.864143 0.867801 0.902025 0.905217 0.907045 0.919190 0.929348 0.979723 0.979842 1.014872 1.044424 1.044598 1.050642 1.063590 1.075641 1.087589 1.093357 1.099878 1.110281 1.123098 1.123806 1.130506 1.151883 1.158291 1.173497 1.176707 1.187721 1.206881 1.225858 1.286424 1.354867 1.372736 1.379646 5.010289 5.011949 5.012921 5.014936 5.054685 5.072751 5.598514 5.619862 22.442084 22.595628 22.601035 22.604458 22.611619 22.618548 22.620824 22.637175 22.660112 22.749418 142.951516 142.977738 92.155326 92.155329 15.956149 15.957893 15.956514 15.956968 15.956434 15.956434 15.956287 15.956323 15.956121 15.956265 13.056680 13.056700 12.094004 12.094003 12.093591 12.093718 12.094300 12.094308 1.456346 1.322369 1.296593 1.354809 1.307301 1.310634 1.312714 1.313783 1.473283 1.170434 1.410056 1.403659 1.009431 1.078213 0.885579 0.909229 0.914503 0.923052 0.932354 0.943101 0.966109 0.962649 0.999909 0.987948 0.994271 0.993896 1.168874 1.064339 1.121694 1.251633 1.299897 1.303965 1.308747 1.312148 1.323193 1.312455 1.386133 1.069260 1.099931 1.101558 1.114515 1.094346 1.171103 1.294076 1.184372 0.766175 0.871355 1.370132 1.336831 1.141510 0.909604 0.734971 1.152827 0.908757 0.956000 0.957839 1.004468 1.141280 1.124180 1.082881 1.190891 1.288789 1.278831 1.094981 1.308864 1.458549 1.363307 1.381033 1.341677 1.354309 1.341589 1.264683 1.382030 1.440710 1.486255 1.729019 1.613071 1.874313 1.535537 1.459797 1.295425 1.519282 1.120705 1.440781 1.647579 1.277665 1.343597 1.259073 1.378895 1.361168 1.221743 1.314840 1.804540 1.384984 1.442014 1.910700 2.117307 2.247863 2.363501 2.653349 2.496184 2.236278 2.393299 2.422547 1.910313 1.693947 1.903002 2.055874 1.929926 2.790369 2.555100 3.085156 3.035194 2.845323 2.839464 2.955220 2.820136 2.996093 3.060737 3.130440 2.849625 2.733751 2.741577 2.566469 2.667001 2.640962 2.558007 2.571761 2.580079 2.602967 2.586776 2.604945 2.611346 2.640594 2.642242 2.658779 2.635534 2.684196 2.630876 2.553469 2.712047 2.715913 2.764987 2.774955 9.675089 9.673095 9.683375 9.675461 9.719704 9.717265 22.175377 22.173639 57.400533 57.398954 57.396705 57.392595 57.391153 57.391259 57.397637 57.401901 57.385666 57.391690 369.824911 369.853885 9.693050359678D+02 PT3921.200S 2017-07-15T03:25:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Si Si C C C 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 H H H H H H 1.293657 1.295756 -0.876579 -0.878066 -1.027275 -1.040286 -1.034924 -1.027171 -1.040694 -1.036038 -0.156534 -0.163984 0.236786 0.236802 0.237010 0.237593 0.234272 0.236581 0.234669 0.239758 0.238365 0.234155 0.230837 0.234482 0.249594 0.234600 0.234311 0.236578 0.240755 0.238238 0.233822 0.250330 0.230391 0.234848 0.238134 0.239227 0.00000 -9.87631 -9.86630 -9.86630 -9.86527 -9.86527 -9.86446 -9.86445 -5.04984 -5.04983 -3.46036 -3.46035 -3.46014 -3.46013 -3.46004 -3.46003 -0.70951 -0.65466 -0.63692 -0.62259 -0.60480 -0.60443 -0.60352 -0.60343 -0.55972 -0.48095 -0.41318 -0.40916 -0.38912 -0.38460 -0.36632 -0.36078 -0.35760 -0.35665 -0.35464 -0.35032 -0.34226 -0.33996 -0.33648 -0.33610 -0.33078 -0.33075 -0.32149 -0.32128 -0.29229 -0.27309 -0.26415 -0.25509 -0.25477 -0.25465 -0.25429 -0.18108 -0.00743 0.04886 0.06584 0.07120 0.07193 0.07724 0.08063 0.08660 0.08791 0.11457 0.11730 0.12055 0.12240 0.12792 0.13453 0.13625 0.14286 0.15145 0.16323 0.16642 0.16957 0.17198 0.17686 0.18459 0.19079 0.19332 0.19822 0.20031 0.20209 0.21455 0.21809 0.21996 0.22109 0.23301 0.23766 0.24367 0.25139 0.26278 0.27298 0.27559 0.28609 0.28970 0.29624 0.29776 0.31250 0.31427 0.32018 0.32317 0.33410 0.33711 0.34844 0.37018 0.37443 0.37504 0.40280 0.41896 0.42137 0.42957 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0.00012 -0.00092 0.00143 0.00125 0.00314 -0.00312 -0.00190 0.00293 -0.00918 0.00131 -0.00194 0.00093 0.00838 0.00082 -0.00272 -0.00010 -0.01397 0.08122 -0.02463 0.00751 -0.06569 -0.04228 0.00992 0.00368 -0.01844 -0.01457 -0.01500 -0.00286 -0.00675 0.01377 0.00670 0.01089 0.00210 -0.00070 -0.00776 -0.05504 -0.15586 0.05240 -0.01395 -0.00672 -0.02693 0.00411 -0.02507 0.00914 0.00338 -0.19383 -0.12283 -0.04984 0.03017 -0.16811 -0.09472 0.01155 0.14253 -0.48951 0.08352 -0.12519 0.06309 -0.63237 0.19179 -0.13333 0.53632 -0.27254 0.25384 -0.10799 -0.05796 -0.04175 0.17602 0.00767 -0.26141 -0.45607 -0.21181 -0.21786 -0.13814 0.29187 -0.01955 -0.27601 -0.52737 -0.17593 -0.09766 0.65819 0.37543 -1.17793 -0.26313 0.10087 -0.43281 -0.25142 -0.19317 -0.42001 0.66920 0.28687 -0.18043 -0.43855 0.61737 1.50608 -1.32019 -0.50611 0.19211 0.12729 -0.26308 -0.16164 -0.79505 0.63784 0.11831 -0.06594 -0.12364 0.11291 1.39385 0.20266 -0.16881 0.26139 0.47147 -0.07489 0.02368 2.77935 1.36580 -0.21058 -2.29676 0.35207 0.03618 -0.15262 -0.29756 0.00718 0.29028 -0.92139 0.07151 -0.19546 0.70837 0.38195 0.29435 -0.25093 -0.57697 -0.62778 -0.73861 -0.45446 -0.29374 0.02333 -0.13911 0.04797 -0.03972 0.06578 -0.80109 0.19047 -0.10029 1.43364 0.01185 0.18381 0.58097 -1.67737 0.32611 1.14141 3.49521 2.30501 -0.08705 -0.11755 -0.04413 0.10422 0.01648 0.35006 0.03250 0.02590 -0.06288 -0.02705 -0.02314 -0.02408 0.06183 0.07052 0.03011 -0.04394 -0.06752 -0.04089 0.00475 0.00846 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74954 1.22057 0.89620 1.08544 0.79782 0.31168 1.97446 1.97447 1.97497 0.01054 0.01069 0.01038 0.43445 0.42974 0.43672 0.12814 0.14871 0.13965 0.74954 1.22057 0.89620 1.08544 0.79781 0.31175 1.97447 1.97446 1.97496 0.01054 0.01069 0.01038 0.43450 0.42970 0.43669 0.12803 0.14883 0.13966 1.17421 0.81430 0.69939 0.82201 0.88202 0.92672 0.89689 0.15682 0.25399 0.22163 1.17421 0.81430 0.69940 0.82200 0.88196 0.92677 0.89690 0.15683 0.25394 0.22162 1.17418 0.81445 0.70296 0.83055 0.93491 0.90350 0.90717 0.28348 0.23237 0.23488 1.17418 0.81444 0.70254 0.83475 0.90524 0.90599 0.93588 0.23466 0.24241 0.28322 1.17417 0.81443 0.70233 0.83444 0.91528 0.91827 0.91401 0.24469 0.25573 0.24771 1.17418 0.81445 0.70296 0.83054 0.93489 0.90345 0.90724 0.28346 0.23223 0.23498 1.17418 0.81444 0.70255 0.83466 0.90522 0.90580 0.93607 0.23464 0.24210 0.28355 1.17417 0.81443 0.70233 0.83446 0.91542 0.91839 0.91374 0.24491 0.25597 0.24724 1.17446 0.81410 0.75204 0.47891 0.89642 0.76699 0.91022 -0.00844 0.25462 0.10349 1.17446 0.81410 0.75203 0.47888 0.89643 0.76700 0.91025 -0.00854 0.25474 0.10353 0.50661 0.26116 0.50501 0.26603 0.50500 0.26604 0.50661 0.26122 0.50326 0.26409 0.50291 0.26311 0.50319 0.26379 0.50328 0.25413 0.50326 0.26105 0.50317 0.26526 0.50320 0.26605 0.50310 0.26377 0.50319 0.25330 0.50318 0.26379 0.50326 0.26410 0.50291 0.26312 0.50329 0.25424 0.50327 0.26105 0.50317 0.26526 0.50319 0.25329 0.50320 0.26608 0.50310 0.26378 0.51576 0.26453 0.51576 0.26440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Si Si C C C 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 H H H H H H 1.265843 1.265768 -0.847980 -0.847936 -1.018444 -1.033300 -1.021074 -1.018373 -1.033201 -1.021059 -0.142831 -0.142897 0.232233 0.228959 0.228960 0.232167 0.232644 0.233987 0.233027 0.242593 0.235688 0.231571 0.230753 0.233133 0.243505 0.233021 0.232641 0.233968 0.242474 0.235683 0.231575 0.243514 0.230722 0.233126 0.219708 0.219834 0.00000 5.03138406e-04 1.04157424e-01 1.65655825e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 0.2647 0.0004 0.2647 -91.6927 -95.7800 -92.6552 -0.0080 -0.1692 -0.0100 1.6833 -2.4041 0.7208 -0.0080 -0.1692 -0.0100 -0.2885 -6.8616 -0.1298 -0.0869 -7.4470 0.0190 -0.0592 -16.4067 0.1134 3.0402 -4816.6590 -852.3786 -699.2083 5.9926 -205.8657 4.8290 0.1647 -117.5749 -0.0631 -869.0439 -903.0470 -262.2926 0.3656 -55.6890 1.4943 0 -973.5814223 8.816E-9 8.284E-6 1.2514819,-1.7873527,0.5358709,-0.0059459,-0.1257941,-0.0074053 C01 [X(C10H24Si2)] 0.0005031 0.1041574 0.0001657 @ 0.000004848 -0.000011199 -0.000007429 -0.000007120 -0.000009921 0.000009150 0.000006432 -0.000014965 0.000014821 -0.000005215 -0.000019824 -0.000016057 0.000004664 0.000012124 -0.000001582 -0.000007963 0.000006345 -0.000009099 0.000001206 -0.000004519 0.000004844 -0.000003288 0.000010027 -0.000004823 0.000003215 0.000006941 0.000007116 0.000003337 -0.000004214 -0.000005711 0.000027521 0.000003227 -0.000019721 -0.000025661 0.000004681 0.000019915 -0.000001308 0.000011201 -0.000010042 -0.000004319 0.000010747 -0.000002009 0.000007978 0.000011704 0.000009394 -0.000004013 0.000006459 0.000012597 -0.000000106 0.000009004 0.000002355 -0.000007414 -0.000001057 0.000003937 -0.000002476 -0.000001993 -0.000006604 0.000006588 -0.000000846 0.000009794 0.000002238 -0.000010345 -0.000002909 -0.000007988 -0.000001440 0.000004341 -0.000004184 0.000001118 -0.000007291 0.000005226 -0.000003030 0.000000374 0.000005000 0.000009770 0.000007078 0.000001833 -0.000006486 0.000008654 0.000000626 0.000008538 0.000000985 0.000007671 -0.000003187 -0.000005658 -0.000003678 0.000001703 -0.000010357 -0.000001878 -0.000008989 0.000000835 0.000007943 0.000000603 -0.000004125 -0.000007877 0.000007087 -0.000008811 0.000001757 -0.000002194 0.000005895 -0.000004960 -0.000004706 -0.000001876 -0.000000316 -0.000005860 0.000011320 0.000001680 -0.000006501 -0.000009300 176.27799999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000140025 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.27799999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21518.inp" -scrdir="/scratch/" chk=000140025-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 000140025 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 28 28 12 12 12 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 1 1 1 1 1 1 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000184 0.000055 0.060073 0.020641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.118873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.6026554006 184 408 184 56 56 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.27799999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682646 0.000000 1.941840 5.123558 0.000000 5.122734 1.941807 3.974779 0.000000 1.917755 7.548146 3.139296 6.879423 0.000000 1.916467 5.859660 3.150771 5.461644 3.136415 0.000000 1.915345 5.113348 3.139506 5.138570 3.140055 3.133673 0.000000 7.547499 1.917780 6.879913 3.139683 9.427865 7.543755 7.012944 0.000000 5.863405 1.916538 5.465265 3.150840 7.549080 6.512641 4.775811 3.136219 0.000000 5.111000 1.915369 5.137787 3.139620 7.010605 4.770274 4.575166 3.140036 3.133549 0.000000 2.892366 3.860625 1.511740 2.558326 4.490762 3.479618 3.661596 5.499690 4.582731 4.032927 0.000000 3.859968 2.892405 2.558620 1.511728 5.499575 4.580066 4.032812 4.491238 3.480743 3.660612 1.363595 0.000000 2.513378 5.358507 1.108344 4.221328 3.361607 4.085939 3.247377 7.122517 5.357350 5.656534 2.165998 2.712189 0.000000 2.509403 6.004383 1.109531 4.657886 3.200682 3.416734 4.068538 7.664921 6.496694 5.985766 2.166890 3.342239 1.782197 0.000000 6.003832 2.509371 4.657965 1.109544 7.664922 6.493349 5.986562 3.201747 3.416056 4.068776 3.341709 2.167060 4.715508 5.271744 0.000000 5.356857 2.513258 4.220567 1.108344 7.120629 5.353000 5.657011 3.361202 4.086031 3.248186 2.711340 2.165877 4.693818 4.714549 1.782172 0.000000 2.534798 8.101440 3.361592 7.236079 1.106014 3.337137 4.104012 9.928374 8.292127 7.561394 4.719644 5.876041 3.718743 3.045852 8.003238 7.343572 0.000000 2.534508 8.102132 4.109965 7.643881 1.105989 3.367099 3.349012 9.987177 8.040175 7.368314 5.352254 6.326765 4.358331 4.243178 8.488687 7.882693 1.787477 0.000000 2.536173 7.808375 3.335593 7.090869 1.105994 4.102164 3.366219 9.704054 7.589325 7.501098 4.784372 5.630240 3.185476 3.446044 7.761904 7.463894 1.787957 1.786773 0.000000 2.531682 5.003897 3.379479 4.766561 4.100314 1.105873 3.324062 6.592876 5.857174 3.779331 3.211645 4.143814 4.343408 3.799528 5.847645 4.583528 4.361490 4.371472 4.973304 0.000000 2.532268 6.553923 4.118025 6.390195 3.337642 1.105959 3.369659 8.223416 7.092570 5.262657 4.525952 5.546063 4.954247 4.398492 7.445458 6.310559 3.616782 3.193683 4.362432 1.786731 0.000000 2.536656 6.497946 3.347088 5.841832 3.368699 1.106033 4.100398 8.095475 7.318092 5.488564 3.717722 4.974412 4.370221 3.250650 6.828829 5.574558 3.194820 3.702350 4.375274 1.789206 1.787149 0.000000 2.533467 5.532118 3.396272 5.487298 3.307192 4.097774 1.105997 7.425507 4.863926 5.314365 4.085066 4.281611 3.130038 4.326290 6.185982 6.153477 4.336652 3.578126 3.158350 4.361832 4.358402 4.973582 0.000000 2.533974 5.780540 4.108829 6.037402 3.412492 3.306030 1.105846 7.623347 5.417411 4.957354 4.630013 5.043250 4.293388 4.944429 6.934409 6.497903 4.411445 3.252629 3.754864 3.554209 3.167938 4.341299 1.787951 0.000000 2.526646 4.060860 3.294291 4.317046 4.098134 3.389205 1.106021 5.943339 3.759935 3.557051 3.336467 3.430657 3.457943 4.333822 5.187450 4.883018 4.968379 4.382983 4.350367 3.208163 3.747439 4.384920 1.788938 1.789222 0.000000 7.806525 2.536321 7.090949 3.337122 9.702439 7.582440 7.502309 1.105995 4.102134 3.365581 5.630278 4.785437 7.465569 7.761513 3.449011 3.186136 10.101194 10.279317 10.066680 6.581956 8.289381 8.015323 8.018301 8.106756 6.465712 0.000000 8.101525 2.534847 7.236825 3.361253 9.929461 8.287280 7.564661 1.106010 3.337757 4.104028 5.875850 4.720134 7.346049 8.003298 3.046035 3.717004 10.425517 10.558518 10.104010 7.396739 9.028401 8.811851 7.845242 8.260593 6.521077 1.787970 0.000000 8.101593 2.534308 7.644364 4.110153 9.987309 8.035231 7.370647 1.105991 3.365629 3.349450 6.327058 5.352330 7.884273 8.488782 4.243661 4.358377 10.557530 10.453103 10.281140 7.056621 8.600174 8.671475 7.797197 7.855795 6.270167 1.786814 1.787486 0.000000 5.009113 2.531716 4.772068 3.380737 6.599793 5.858720 3.785231 4.100105 1.105848 3.322755 4.148326 3.214216 4.589630 5.853034 3.800229 4.344742 7.403529 7.062718 6.590445 5.346662 6.398283 6.716870 3.783540 4.453622 2.840127 4.973322 4.362450 4.369583 0.000000 6.559525 2.532291 6.394961 4.118008 8.230840 7.094285 5.270723 3.336051 1.105956 3.370609 5.549563 4.527396 6.315952 7.449863 4.397323 4.954268 9.035009 8.607475 8.298591 6.398636 7.545601 7.972485 5.383296 5.728122 4.241312 4.360831 3.615817 3.190625 1.786729 0.000000 6.500528 2.536716 5.843954 3.346031 8.099933 7.317046 5.492879 3.369750 1.106031 4.100261 4.975309 3.717525 5.577618 6.830639 3.248794 4.369151 8.815964 8.675588 8.021349 6.714042 7.970099 8.059963 5.412610 6.227949 4.563477 4.376578 3.196823 3.702359 1.789199 1.787157 0.000000 4.058644 2.526679 4.316644 3.294800 5.940999 3.756023 3.555808 4.098197 3.388675 1.106025 3.431768 3.335574 4.882170 5.187467 4.334128 3.459782 6.518312 6.267773 6.464032 2.836660 4.234722 4.561274 4.384082 3.928552 2.609294 4.350270 4.968443 4.383102 3.206398 3.748321 4.383920 0.000000 5.526911 2.533535 5.484256 3.396104 7.419817 4.854969 5.312265 3.307742 4.097756 1.105999 4.279793 4.083202 6.151106 6.182780 4.326728 3.130467 7.838282 7.791643 8.013798 3.774105 5.371839 5.404685 6.139972 5.673212 4.383889 3.158177 4.336838 3.579841 4.360688 4.359319 4.973626 1.788933 0.000000 5.779591 2.533952 6.037648 4.108920 7.622553 5.413061 4.959000 3.411818 3.306125 1.105850 5.044104 4.629505 6.498469 6.934513 4.944528 4.293903 8.258646 7.854972 8.107406 4.449386 5.720920 6.224400 5.677030 5.149719 3.931421 3.753014 4.411234 3.252295 3.552750 3.169242 4.341752 1.789239 1.787949 0.000000 3.281559 4.047947 2.228503 2.778125 4.891691 3.238899 4.268088 5.509827 5.149244 3.920384 1.102397 2.121023 3.121020 2.522315 3.652269 2.480191 4.964705 5.687137 5.380438 2.809280 4.316717 3.278176 4.884412 5.096755 3.916269 5.431907 6.000549 6.342680 4.851073 6.046602 5.631045 3.390088 3.880148 4.983454 0.000000 4.047279 3.281007 2.778906 2.228585 5.510541 5.146573 3.918832 4.892470 3.239100 4.265649 2.121182 1.102380 2.481820 3.653670 2.523144 3.121113 6.002193 6.342624 5.433003 4.846462 6.042949 5.630421 3.880903 4.981315 3.386284 5.381990 4.966280 5.686907 2.810547 4.317139 3.277624 3.913058 4.881603 5.094764 3.093416 0.000000 C10H24Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.27799999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3/rA:36SiSiCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s1;s2;s2;s2;s3;s4s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2250513 0.2849599 0.2759313 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= 8256 NPrTT= 38548 LenC2= 7570 LenP2D= 23304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.72D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -973.016165416405 -973.207497111559 -0.191331695154 -973.580314030163 -0.372816918604 -973.580344933634 -0.000030903471 -973.580932424443 -0.000587490810 -973.580950464094 -0.000018039650 -973.581355777770 -0.000405313676 -973.581356480672 -0.000000702903 -973.581356455404 0.000000025268 -973.581356537704 -0.000000082300 -973.581356545797 -0.000000008092 -973.581356546586 -0.000000000789 -973.581356546609 -0.000000000023 -973.581356546623 -0.000000000014 -973.581356547 14 9.693054861094e+02 -4.117626015591e+03 1.262136517534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.17D-15 1.00D-09 XBig12= 2.46D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 4.01D+01 2.18D+00. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 1.19D-01 5.16D-02. 108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 1.51D-05 4.46D-04. 39 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 7.57D-10 2.73D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 3.74D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.684 -0.002 138.310 3.039 -0.003 142.866 301.685 -0.011 223.786 17.591 -0.011 241.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.800S 2017-07-15T03:33:43.000+02:00 -65.42883 -65.42883 -9.89004 -9.88955 -9.87630 -9.87630 -9.86631 -9.86630 -9.86527 -9.86526 -9.86446 -9.86445 -5.04983 -5.04982 -3.46035 -3.46034 -3.46012 -3.46012 -3.46003 -3.46002 -0.70950 -0.65465 -0.63692 -0.62259 -0.60480 -0.60443 -0.60352 -0.60343 -0.55971 -0.48095 -0.41317 -0.40915 -0.38911 -0.38460 -0.36631 -0.36078 -0.35761 -0.35665 -0.35464 -0.35032 -0.34226 -0.33996 -0.33648 -0.33610 -0.33078 -0.33075 -0.32149 -0.32128 -0.29229 -0.27308 -0.26413 -0.25509 -0.25477 -0.25465 -0.25429 -0.18108 -0.00743 0.04886 0.06584 0.07121 0.07193 0.07725 0.08063 0.08660 0.08790 0.11460 0.11731 0.12056 0.12241 0.12793 0.13454 0.13626 0.14286 0.15145 0.16322 0.16643 0.16957 0.17198 0.17687 0.18460 0.19079 0.19332 0.19822 0.20031 0.20209 0.21456 0.21809 0.21996 0.22109 0.23301 0.23766 0.24368 0.25140 0.26279 0.27298 0.27559 0.28611 0.28970 0.29625 0.29776 0.31250 0.31429 0.32018 0.32317 0.33410 0.33712 0.34845 0.37018 0.37442 0.37504 0.40280 0.41896 0.42139 0.42957 0.43835 0.47295 0.48389 0.50292 0.50661 0.51736 0.51861 0.53673 0.54046 0.55316 0.55875 0.57599 0.59861 0.63381 0.67883 0.68932 0.83805 0.86414 0.86780 0.90203 0.90522 0.90705 0.91920 0.92938 0.97974 0.97984 1.01487 1.04443 1.04460 1.05065 1.06359 1.07564 1.08759 1.09336 1.09988 1.11028 1.12310 1.12381 1.13051 1.15189 1.15830 1.17350 1.17671 1.18772 1.20688 1.22586 1.28643 1.35485 1.37274 1.37966 5.01030 5.01196 5.01293 5.01495 5.05469 5.07275 5.59853 5.61988 22.44210 22.59563 22.60104 22.60446 22.61162 22.61855 22.62083 22.63719 22.66013 22.74943 142.95153 142.97775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Si Si C C C 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 H H H H H H 1.265800 1.265751 -0.847949 -0.847911 -1.018438 -1.033224 -1.021010 -1.018375 -1.033130 -1.021008 -0.142763 -0.142849 0.232187 0.228926 0.228932 0.232127 0.232656 0.234003 0.233042 0.242564 0.235666 0.231547 0.230741 0.233120 0.243486 0.233035 0.232653 0.233985 0.242443 0.235659 0.231551 0.243496 0.230712 0.233114 0.219668 0.219793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si Si C C C C C C C C C C 1.265800 1.265751 -0.386837 -0.386853 -0.318737 -0.323446 -0.313664 -0.318701 -0.323476 -0.313687 0.076905 0.076944 0.00000 -2.47728533e-04 -1.04173391e-01 -2.68459807e-04 2.06684293e+02 -2.45393076e-03 1.38310253e+02 3.03928277e+00 -2.87405379e-03 1.42866311e+02 -10.4014 -0.0009 0.0008 0.0017 4.1602 6.5238 22.8668 31.6052 43.8909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8046 31.5022 43.8878 54.8794 62.2654 96.2385 99.5073 126.4343 126.7955 135.3340 145.7189 147.9763 158.2039 172.8665 185.4036 194.2029 199.9301 214.1395 214.8838 216.2110 226.5292 265.5524 321.3030 328.6175 489.4434 551.4619 576.7757 651.8570 681.7405 688.7350 689.8049 692.1685 696.2854 728.3292 730.7472 737.5589 738.1451 788.6788 806.4405 836.9431 841.6970 858.7356 894.9407 902.2695 905.0628 906.6954 913.4694 925.9706 961.4027 1008.0327 1074.1775 1101.9725 1169.1189 1174.6987 1187.8337 1287.0021 1288.4939 1290.6043 1291.8030 1297.1197 1301.7900 1304.1452 1307.0378 1430.9937 1431.5695 1441.7911 1442.3546 1444.5772 1447.4239 1447.7415 1448.9059 1452.1788 1454.9832 1456.7340 1457.2846 1462.4294 1463.8095 1663.8315 2964.4479 2965.2679 2976.4825 2976.6351 2976.9934 2977.0836 2978.2438 2978.4900 3029.0086 3029.7876 3063.6187 3073.9136 3078.9598 3079.1180 3079.3177 3079.6683 3079.7583 3079.8810 3081.3266 3081.3469 3081.5455 3081.8338 3082.2034 3082.6133 3.1974 2.7490 3.3776 2.9877 2.6002 1.0538 1.0605 1.0575 1.0527 1.3980 2.5745 1.0496 1.3650 2.7327 2.2825 2.3279 2.7165 2.6031 2.6900 2.6817 2.3946 2.0702 4.3027 2.5962 2.4355 3.7239 3.6932 3.7019 3.1710 3.5060 3.5778 3.1882 2.6326 1.2718 1.4372 1.1695 1.1691 1.3534 1.4097 1.5811 1.5539 1.5401 1.5024 1.5169 1.5463 1.6066 1.6032 1.6078 1.1401 1.8035 2.3141 1.2564 1.3459 1.3963 1.3065 1.2049 1.2088 1.2101 1.2026 1.2463 1.1908 1.1916 1.2602 1.0960 1.1110 1.0549 1.0549 1.0543 1.0553 1.0547 1.0541 1.0502 1.0492 1.0504 1.0492 1.0470 1.0479 6.2164 1.0588 1.0583 1.0341 1.0341 1.0341 1.0341 1.0341 1.0341 1.0989 1.0987 1.0939 1.0889 1.0980 1.0983 1.0984 1.0984 1.0984 1.0983 1.0975 1.0976 1.0977 1.0976 1.0976 1.0974 0.0010 0.0016 0.0038 0.0053 0.0059 0.0058 0.0062 0.0100 0.0100 0.0151 0.0322 0.0135 0.0201 0.0481 0.0462 0.0517 0.0640 0.0703 0.0732 0.0739 0.0724 0.0860 0.2617 0.1652 0.3437 0.6672 0.7239 0.9268 0.8683 0.9799 1.0030 0.9000 0.7520 0.3975 0.4522 0.3748 0.3753 0.4960 0.5402 0.6525 0.6486 0.6691 0.7089 0.7276 0.7463 0.7782 0.7882 0.8122 0.6209 1.0798 1.5732 0.8989 1.0839 1.1352 1.0861 1.1759 1.1824 1.1876 1.1824 1.2355 1.1889 1.1941 1.2685 1.3223 1.3414 1.2921 1.2930 1.2963 1.3027 1.3025 1.3038 1.3049 1.3087 1.3133 1.3128 1.3193 1.3230 10.1393 5.4821 5.4826 5.3979 5.3985 5.3998 5.4001 5.4042 5.4049 5.9404 5.9420 6.0492 6.0621 6.1330 6.1352 6.1367 6.1376 6.1384 6.1379 6.1395 6.1402 6.1415 6.1423 6.1433 6.1438 0.0109 0.0254 0.0651 0.0455 0.0180 0.0021 0.0339 0.0403 0.0740 0.1762 0.5908 0.0116 0.2309 0.4041 0.1359 1.6681 0.3143 0.4110 2.4755 4.8924 0.5748 0.0255 11.4008 7.6468 0.0728 0.2194 3.5854 11.8045 0.0047 14.8342 1.2093 23.3251 3.8939 1.9985 0.7309 0.0937 0.0016 9.8905 3.0327 20.0497 2.0083 18.9409 0.6487 188.1342 23.4484 194.9427 105.9924 206.5078 39.1315 23.1195 40.0696 19.3112 72.5870 6.7828 1.7133 54.4665 15.3988 3.1681 86.7826 0.1084 23.5559 18.4876 5.0978 12.0059 7.8499 0.5363 0.0027 0.2160 3.6680 0.3578 0.0007 18.8736 0.1475 9.5465 2.5162 1.8473 24.9929 1.1259 33.1363 26.7673 40.8308 7.2405 35.8864 3.3911 8.3089 7.5334 18.5122 0.5314 0.7445 42.9070 13.0270 2.0843 11.4902 0.9277 0.6276 2.2846 37.0762 33.5866 51.9166 26.0526 28.0261 59.8872 14 14 6 6 6 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 1 1 1 1 1 1 0.06 -0.01 0.03 -0.06 -0.01 -0.03 -0.01 0.04 -0.05 0.00 0.04 0.05 0.04 -0.04 -0.05 0.15 -0.12 0.07 0.07 0.10 0.14 -0.04 -0.04 0.06 -0.15 -0.12 -0.07 -0.07 0.10 -0.14 0.01 0.05 -0.02 -0.01 0.04 0.01 -0.04 0.09 -0.06 -0.02 -0.01 -0.11 0.01 -0.01 0.11 0.04 0.09 0.06 0.04 -0.11 -0.12 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