Gaussian 09 GINC-KIMIK2033 CBGUSER 000069891 EM64L-G09RevD.01 10-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 192.20199999999994 0 1 AuxInfo=1/0/N:13,14,5,8,9,12,10,11,6,7,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32SiOOC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s2;s3;s6;s7;s10s11;s8;s9;s5;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6781.inp" -scrdir="/scratch/" chk=000069891.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 000069891 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 28 16 16 12 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 27.9769284 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 8 9 6 7 15 16 17 10 18 11 19 13 20 21 14 22 23 12 24 12 25 26 27 28 29 30 31 32 1.672 1.673 1.8904 1.8698 1.4202 1.4207 1.3815 1.3815 1.0941 1.094 1.0941 1.3948 1.0869 1.3948 1.0862 1.5138 1.0969 1.097 1.5137 1.0965 1.0969 1.3948 1.0861 1.3949 1.0861 1.086 1.0936 1.095 1.0951 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 1 1 1 15 15 16 4 4 10 4 4 11 2 2 2 13 13 20 3 3 3 14 14 22 6 6 12 7 7 12 10 10 11 8 8 8 27 27 28 9 9 9 30 30 31 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 9 6 7 7 15 16 17 16 17 17 10 18 18 11 19 19 13 20 21 20 21 21 14 22 23 22 23 23 12 24 24 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.774 107.0239 112.141 106.7184 111.4024 108.5062 119.561 120.0141 119.044 119.0161 121.94 111.0348 110.7376 110.8247 107.882 108.1661 108.076 119.0327 122.2175 118.7497 119.0305 122.7342 118.2353 109.0123 110.3778 110.3639 109.012 109.1748 108.8739 109.0162 110.673 110.3253 108.8288 109.1442 108.8216 119.9995 120.0206 119.9799 120.002 120.0297 119.9683 119.9953 120.0019 120.0028 110.9706 110.6151 110.6296 108.8108 108.81 106.8892 110.966 110.6224 110.6304 108.7999 108.8097 106.897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 7 7 1 1 6 6 4 4 18 18 4 4 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 24 24 7 7 25 25 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 8 8 8 9 9 9 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 13 20 21 14 22 23 10 18 10 18 11 19 11 19 12 24 12 24 12 25 12 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 10 26 10 26 -64.0266 -179.9978 61.123 -56.1579 60.0027 178.2767 178.7951 -1.2073 60.1571 -119.8453 -59.9975 120.0001 177.3523 -62.8214 57.1106 -57.8445 61.9818 -178.0862 59.3501 179.1764 -60.8916 179.9949 -60.2985 60.0969 179.9985 -60.3377 60.1591 179.9981 -0.1131 0.0005 179.8894 -179.9882 0.0032 0.0093 -179.9993 -0.0075 179.9664 -179.9003 0.0737 -0.0121 -179.9993 179.996 0.0089 179.9655 -59.1627 59.0849 59.4165 -179.7116 -61.4641 -59.4039 61.4679 179.7154 -179.923 -59.063 59.1993 59.2769 -179.8632 -61.6009 -59.3557 61.5043 179.7666 0.0046 -179.9977 -179.9694 0.0283 0.0053 -179.9924 179.9925 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7220 LenP2D= 23132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.95D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00153 0.00330 0.00584 0.00593 0.01306 0.01680 0.01759 0.02156 0.02157 0.02157 0.02158 0.02193 0.02242 0.02245 0.02264 0.02506 0.03895 0.05395 0.05403 0.05696 0.05751 0.05752 0.05806 0.05892 0.05974 0.06076 0.06214 0.07013 0.10050 0.11312 0.11351 0.12027 0.13454 0.13654 0.13763 0.15741 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16070 0.16183 0.16239 0.16691 0.16844 0.20521 0.21368 0.21861 0.21974 0.22011 0.22118 0.23542 0.23746 0.24584 0.25647 0.31001 0.31889 0.33943 0.34019 0.34042 0.34074 0.34203 0.34230 0.34231 0.34286 0.34329 0.34357 0.34413 0.34616 0.34918 0.35062 0.35189 0.35264 0.35276 0.35404 0.35979 0.38865 0.42194 0.42440 0.43065 0.44229 0.46503 0.47075 0.48646 0.52985 RFO step: Lambda=-2.44875682D-08. 1 2 3 0.00195667 0.00000201 0.00000000 0.00000144 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 R28 R29 R30 R31 R32 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 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 3.28107 3.28321 3.58219 3.57307 2.77228 2.77910 2.68821 2.68543 2.08659 2.08665 2.08660 2.67151 2.07487 2.67155 2.07042 2.89084 2.09971 2.09755 2.89067 2.09855 2.09627 2.67336 2.07132 2.67287 2.07146 2.07163 2.09060 2.08572 2.08596 2.09072 2.08591 2.08602 1.95528 1.79182 1.95983 1.93717 1.79860 2.02678 2.19064 2.17800 2.10307 2.10975 2.07036 1.92633 1.93347 1.93649 1.87919 1.88865 1.89810 2.10822 2.09541 2.07954 2.10625 2.07508 2.10183 1.88625 1.91733 1.91736 1.92854 1.93115 1.88344 1.88566 1.92065 1.90776 1.93433 1.93243 1.88310 2.09388 2.09341 2.09590 2.09655 2.09198 2.09466 2.09109 2.09518 2.09692 1.93053 1.92469 1.92520 1.89649 1.89634 1.88971 1.92940 1.92506 1.92750 1.89604 1.89651 1.88840 -1.15039 3.05336 0.86398 -1.11658 0.87509 3.05618 3.00217 -0.13880 0.91011 -2.23085 -1.13598 2.00624 3.04492 -1.15859 0.95148 -1.13095 0.94873 3.05880 0.99054 3.07023 -1.10289 -3.13535 -1.03000 1.03929 -2.91833 -0.80430 1.26076 3.13536 -0.01227 -0.00684 3.12871 -3.13605 0.01285 0.00616 -3.12813 0.00218 -3.14072 -3.13343 0.00686 -0.00082 -3.14129 3.13335 -0.00711 3.13931 -1.04558 1.04086 1.04096 3.13926 -1.05748 -1.04395 1.05435 3.14080 -3.12061 -1.02336 1.06316 1.05706 -3.12888 -1.04236 -1.03201 1.06524 -3.13143 0.00328 -3.14095 -3.13700 0.00195 -0.00396 3.14028 3.13650 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0.00002 0.00000 0.00000 -0.00002 0.00140 0.00118 0.00139 -0.00043 -0.00045 -0.00040 -0.00089 -0.00112 -0.00099 -0.00123 -0.00111 -0.00134 0.00157 0.00146 0.00145 0.00162 0.00151 0.00150 0.00188 0.00178 0.00176 0.00158 0.00163 0.00161 0.00105 0.00111 0.00109 -0.00025 -0.00026 -0.00002 -0.00003 0.00027 0.00037 0.00004 0.00015 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00013 -0.00011 0.00008 0.00007 0.00005 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00013 -0.00013 -0.00015 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00010 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00010 0.00000 -0.00010 0.00005 -0.00007 0.00008 0.00018 0.00004 -0.00002 -0.00002 -0.00007 0.00011 -0.00001 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0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00005 0.00016 0.00003 -0.00013 0.00016 0.00044 0.00016 -0.00015 -0.00001 -0.00014 0.00002 0.00008 -0.00005 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00011 -0.00005 -0.00004 -0.00003 -0.00004 0.00002 -0.00004 -0.00012 0.00007 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00136 0.00118 0.00142 -0.00070 -0.00065 -0.00070 -0.00110 -0.00132 -0.00123 -0.00145 -0.00130 -0.00151 0.00195 0.00181 0.00186 0.00204 0.00190 0.00195 0.00218 0.00205 0.00210 0.00156 0.00160 0.00159 0.00168 0.00175 0.00169 -0.00022 -0.00023 -0.00001 -0.00003 0.00025 0.00036 0.00004 0.00015 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00014 -0.00011 0.00011 0.00009 0.00008 -0.00002 -0.00005 -0.00005 0.00007 0.00005 0.00004 0.00009 0.00006 0.00008 0.00009 0.00006 0.00007 -0.00002 -0.00005 -0.00003 0.00005 0.00002 0.00004 0.00002 -0.00002 0.00001 -0.00005 -0.00002 3.28104 3.28293 3.58223 3.57310 2.77221 2.77907 2.68818 2.68546 2.08659 2.08667 2.08656 2.67152 2.07488 2.67154 2.07042 2.89084 2.09973 2.09754 2.89067 2.09854 2.09625 2.67335 2.07132 2.67288 2.07146 2.07163 2.09061 2.08572 2.08596 2.09072 2.08591 2.08602 1.95536 1.79174 1.95978 1.93733 1.79863 2.02665 2.19080 2.17844 2.10323 2.10961 2.07035 1.92619 1.93349 1.93657 1.87915 1.88875 1.89808 2.10823 2.09541 2.07953 2.10626 2.07508 2.10182 1.88630 1.91744 1.91731 1.92849 1.93112 1.88340 1.88569 1.92061 1.90765 1.93440 1.93246 1.88313 2.09388 2.09339 2.09591 2.09655 2.09197 2.09466 2.09108 2.09518 2.09692 1.93054 1.92466 1.92521 1.89648 1.89635 1.88971 1.92938 1.92506 1.92756 1.89603 1.89649 1.88838 -1.14902 3.05454 0.86540 -1.11727 0.87444 3.05548 3.00106 -0.14012 0.90888 -2.23230 -1.13728 2.00472 3.04686 -1.15677 0.95334 -1.12891 0.95064 3.06075 0.99273 3.07228 -1.10080 -3.13379 -1.02839 1.04088 -2.91666 -0.80254 1.26245 3.13514 -0.01250 -0.00685 3.12869 -3.13580 0.01321 0.00620 -3.12797 0.00214 -3.14075 -3.13345 0.00685 -0.00085 -3.14128 3.13321 -0.00722 3.13942 -1.04549 1.04095 1.04094 3.13922 -1.05753 -1.04388 1.05440 3.14084 -3.12052 -1.02330 1.06323 1.05714 -3.12882 -1.04229 -1.03203 1.06519 -3.13147 0.00333 -3.14093 -3.13696 0.00197 -0.00398 3.14028 3.13645 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.008033 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.511495e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 8 9 6 7 15 16 17 10 18 11 19 13 20 21 14 22 23 12 24 12 25 26 27 28 29 30 31 32 1.7363 1.7374 1.8956 1.8908 1.467 1.4706 1.4225 1.4211 1.1042 1.1042 1.1042 1.4137 1.098 1.4137 1.0956 1.5298 1.1111 1.11 1.5297 1.1105 1.1093 1.4147 1.0961 1.4144 1.0962 1.0963 1.1063 1.1037 1.1038 1.1064 1.1038 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 1 1 1 15 15 16 4 4 10 4 4 11 2 2 2 13 13 20 3 3 3 14 14 22 6 6 12 7 7 12 10 10 11 8 8 8 27 27 28 9 9 9 30 30 31 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 9 6 7 7 15 16 17 16 17 17 10 18 18 11 19 19 13 20 21 20 21 21 14 22 23 22 23 23 12 24 24 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 112.029 102.6638 112.2903 110.9917 103.0521 116.1258 125.5143 124.7905 120.497 120.88 118.6229 110.3706 110.7796 110.9528 107.6699 108.2118 108.7533 120.7924 120.058 119.1487 120.6794 118.8931 120.4262 108.074 109.855 109.8564 110.4971 110.6467 107.9133 108.0405 110.0454 109.3068 110.8288 110.7202 107.8938 119.9703 119.9433 120.0864 120.1232 119.8615 120.0153 119.8104 120.0449 120.1445 110.6111 110.2764 110.3057 108.6609 108.6522 108.2724 110.5464 110.2976 110.4378 108.6352 108.6618 108.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 7 7 1 1 6 6 4 4 18 18 4 4 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 24 24 7 7 25 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 8 8 8 9 9 9 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 13 20 21 14 22 23 10 18 10 18 11 19 11 19 12 24 12 24 12 25 12 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 10 26 10 -65.9122 174.9444 49.5022 -63.9751 50.1391 175.1061 172.0114 -7.9527 52.1456 -127.8185 -65.087 114.9489 174.4609 -66.3821 54.5159 -64.7986 54.3585 175.2564 56.7539 175.911 -63.1911 -179.6422 -59.0144 59.5467 -167.2082 -46.0827 72.2363 179.6429 -0.703 -0.3922 179.2619 -179.6824 0.7363 0.3528 -179.2284 0.1251 -179.9499 -179.5321 0.3929 -0.0471 -179.9824 179.5277 -0.4076 179.8689 -59.9074 59.6371 59.6428 179.8665 -60.589 -59.8138 60.4099 179.9544 -178.7978 -58.6341 60.9144 60.5649 -179.2715 -59.723 -59.13 61.0336 -179.4178 0.1879 -179.9633 -179.7369 0.1118 -0.2269 179.9245 179.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.20199999999994 AuxInfo=1/0/N:13,14,5,8,9,12,10,11,6,7,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32SiOOC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s2;s3;s6;s7;s10s11;s8;s9;s5;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.671990 0.000000 1.673031 2.752977 0.000000 1.890443 2.867072 2.862247 0.000000 1.869829 2.940811 2.928893 3.051882 0.000000 2.831645 4.145138 3.369929 1.381519 3.523180 0.000000 2.831214 3.075096 3.899500 1.381472 4.085764 2.415864 0.000000 2.674994 1.420221 3.328340 4.221587 3.453900 5.421075 4.491233 0.000000 2.682373 3.267395 1.420660 3.336826 4.269128 3.870907 4.053518 3.862381 0.000000 4.136109 5.256995 4.667838 2.392549 4.812270 1.394777 2.789657 6.611281 4.933879 0.000000 4.135781 4.462009 5.063478 2.392473 5.238112 2.789582 1.394767 5.872952 5.078499 2.415942 0.000000 4.653099 5.385205 5.378740 2.762656 5.538152 2.415882 2.415952 6.801604 5.454150 1.394850 1.394906 0.000000 3.977991 2.389420 4.678910 5.209229 4.812456 6.524098 5.106940 1.513786 4.928172 7.573653 6.393465 7.517814 0.000000 3.982453 4.648203 2.389784 4.683832 5.283280 4.935788 5.493490 4.982240 1.513730 5.941385 6.412328 6.609027 6.053956 0.000000 2.482291 3.868891 3.167066 3.253352 1.094057 3.271241 4.467318 4.461792 4.526006 4.518556 5.447259 5.468434 5.861928 5.365067 0.000000 2.478288 3.214761 3.193705 4.011558 1.094049 4.536018 5.001932 3.256719 4.560354 5.862588 6.230007 6.594664 4.644094 5.408274 1.768890 0.000000 2.479532 3.173380 3.858673 3.263267 1.094149 3.809642 4.040838 3.743570 5.105046 4.928139 5.108847 5.484573 4.887317 6.245466 1.772159 1.771142 0.000000 2.970647 4.530285 3.183573 2.165866 3.303734 1.086886 3.409069 5.645160 3.886900 2.141270 3.876282 3.392267 6.908787 4.708187 2.761558 4.227295 3.788843 0.000000 2.979040 2.598645 4.134730 2.170540 4.317280 3.411772 1.086232 3.930971 4.214797 3.875519 2.135132 3.388094 4.278882 5.714977 4.924651 5.089786 4.201817 4.325732 0.000000 2.931193 2.074880 3.731525 4.591954 3.053089 5.687295 5.003897 1.096900 4.563675 6.929294 6.380271 7.224779 2.139296 5.604098 4.098091 2.619334 3.243217 5.793887 4.536543 0.000000 2.929476 2.074814 2.981481 4.591041 3.836424 5.677954 5.012960 1.097037 3.359585 6.921730 6.387550 7.224430 2.141481 4.237821 4.711843 3.515603 4.379429 5.777404 4.555046 1.784715 0.000000 2.945225 3.626644 2.078611 2.912674 4.618018 3.304168 3.502392 4.517686 1.096549 4.150863 4.310433 4.589290 5.484853 2.136638 4.777700 5.127622 5.343206 3.496008 3.831991 5.249804 4.205668 0.000000 2.938648 2.911971 2.074617 3.746658 4.631832 4.567320 4.171006 3.319770 1.096902 5.594476 5.275966 5.898043 4.146364 2.140941 5.108691 4.822587 5.365061 4.745152 4.048263 4.197768 2.765165 1.783738 0.000000 4.985855 6.239025 5.344365 3.379408 5.467063 2.154283 3.875787 7.555484 5.624282 1.086130 3.400091 2.153915 8.587791 6.442239 4.981035 6.498090 5.621348 2.460987 4.961615 7.821388 7.809692 4.834253 6.396790 0.000000 4.985509 5.018527 5.950819 3.379397 6.123803 3.875712 2.154371 6.379213 5.849035 3.400004 1.086130 2.153843 6.666044 7.200973 6.424285 7.080113 5.901267 4.962394 2.452266 6.941180 6.953424 5.076842 5.896177 4.296728 0.000000 5.739106 6.430307 6.423613 3.848663 6.576205 3.400041 3.400103 7.849921 6.422170 2.154048 2.154108 1.086008 8.499822 7.510340 6.455861 7.644555 6.472942 4.285655 4.280100 8.282937 8.282708 5.494138 6.864626 2.480620 2.480500 0.000000 4.818877 3.345847 5.356517 6.207766 5.459062 7.486353 6.183755 2.161582 5.622804 8.590415 7.482493 8.588806 1.093592 6.577637 6.507616 5.090523 5.567319 7.786397 5.371627 2.481846 2.484306 6.301865 4.810880 9.583889 7.757781 9.581053 0.000000 4.252329 2.649829 4.776484 5.252100 5.428410 6.587398 4.986422 2.158227 4.706848 7.540228 6.190730 7.370327 1.095042 5.823745 6.421535 5.385461 5.570791 7.061570 4.095570 3.056848 2.493122 5.169260 3.783032 8.574408 6.369303 8.307324 1.779700 0.000000 4.252189 2.649476 5.269131 5.251588 4.912489 6.593757 4.976610 2.158467 5.616648 7.545568 6.182506 7.369486 1.095118 6.866977 5.990409 4.854800 4.741626 7.073096 4.074956 2.490837 3.058651 6.036553 4.913052 8.583261 6.355654 8.306417 1.779754 1.759315 0.000000 4.825268 5.300629 3.346220 5.321267 6.273390 5.588124 5.943630 5.643433 2.161485 6.433783 6.744998 6.966257 6.529796 1.093605 6.387997 6.432697 7.189753 5.476771 6.116656 6.385709 4.878872 2.477877 2.483353 6.925502 7.433848 7.788064 7.045137 6.129092 7.367742 0.000000 4.254294 4.787528 2.649470 5.320376 5.344862 5.664730 6.173816 4.810119 2.158318 6.787757 7.218165 7.488754 5.893065 1.095105 5.490954 5.244936 6.351534 5.354390 6.289632 5.339116 3.911459 3.054942 2.492923 7.306228 8.006690 8.436790 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74953 1.22056 0.89648 1.08344 0.84276 0.10383 1.97598 1.97128 1.97688 0.00945 0.01316 0.00907 0.45677 0.36544 0.46666 0.11983 0.10086 0.12341 1.13216 0.85970 0.91243 0.95529 1.01044 1.23373 1.24835 0.24845 0.48906 0.50189 1.13216 0.85972 0.91296 0.94669 1.28341 1.14997 1.05950 0.52005 0.39794 0.31349 1.17429 0.81401 0.72897 0.60127 0.96280 0.84349 0.84524 0.10025 0.08214 0.08015 1.17409 0.81440 0.70474 0.82639 0.92133 0.92340 0.94737 0.23812 0.24358 0.28385 1.17435 0.81400 0.75390 0.51312 0.92272 0.85802 0.85549 -0.03100 0.20907 0.23324 1.17436 0.81399 0.75447 0.52924 0.93605 0.85321 0.84346 0.06370 0.19752 0.15989 1.17433 0.81429 0.74516 0.57323 0.71458 0.95184 0.94821 0.02313 0.13297 0.14113 1.17433 0.81428 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4.492333 4.166943 0.000000 2.998671 2.512092 4.343860 2.173564 4.377230 3.435354 1.095620 3.807662 4.669844 3.922779 2.183533 3.445966 4.030802 6.170582 4.991391 5.148829 4.276789 4.348084 0.000000 3.115841 2.119912 4.008192 4.654320 3.190163 5.887230 4.963724 1.111121 4.984694 7.094369 6.347612 7.291633 2.182920 6.117461 4.283573 2.885896 3.179753 6.079635 4.351857 0.000000 3.119179 2.119059 3.289638 4.717479 3.872837 5.898692 5.110621 1.109974 3.847212 7.135393 6.497624 7.392996 2.183957 4.895440 4.829301 3.517171 4.301236 6.030526 4.552741 1.795915 0.000000 3.023179 3.802923 2.124986 3.048367 4.631704 3.258098 3.855680 4.812738 1.110505 4.182766 4.662338 4.804871 5.745457 2.186592 4.761519 5.042314 5.448394 3.254999 4.248930 5.539096 4.557669 0.000000 3.197193 3.354226 2.114725 4.014321 4.740569 4.667410 4.663238 3.855948 1.109297 5.741453 5.736851 6.209984 4.717636 2.184301 5.165767 4.803094 5.575227 4.669821 4.645841 4.696215 3.286055 1.794648 0.000000 5.068837 6.287008 5.484033 3.456535 5.807955 2.178731 3.923298 7.713371 5.627602 1.096096 3.442111 2.181151 8.586236 6.316252 5.363037 6.809185 6.067925 2.495635 5.018854 8.035465 8.049493 4.773256 6.447849 0.000000 5.072284 4.997903 6.227132 3.453707 6.326247 3.920220 2.177934 6.320164 6.296499 3.441740 1.096171 2.180219 6.409014 7.656631 6.637152 7.272743 6.156031 5.018089 2.514381 6.837190 7.025525 5.506725 6.441052 4.349061 0.000000 5.840496 6.452359 6.664696 3.944906 6.879768 3.442721 3.444564 7.905681 6.679985 2.180843 2.181681 1.096262 8.359391 7.718728 6.781645 7.927819 6.868878 4.341827 4.353247 8.343502 8.453008 5.720931 7.178997 2.513035 2.513288 0.000000 4.995265 3.397505 5.661957 6.196276 5.624003 7.570263 6.051007 2.180731 6.115649 8.610379 7.308567 8.497818 1.106300 7.292793 6.709360 5.359591 5.595681 7.958292 5.130067 2.528688 2.531467 6.614315 5.398161 9.641767 7.493737 9.463251 0.000000 4.354082 2.678347 4.977165 5.180052 5.542388 6.551043 4.859940 2.174539 5.112102 7.456917 6.023190 7.232282 1.103717 6.428699 6.546022 5.547686 5.639842 7.067387 3.932624 3.099400 2.528931 5.397319 4.325278 8.502159 6.160882 8.150923 1.795404 0.000000 4.349124 2.676645 5.474849 5.119285 5.088760 6.537205 4.701948 2.175004 6.009701 7.413990 5.857686 7.125037 1.103841 7.396532 6.153879 5.170953 4.840611 7.105901 3.695271 2.528926 3.100090 6.242574 5.468387 8.485116 5.942118 8.033697 1.795407 1.789032 0.000000 4.981865 5.699533 3.399761 5.490952 6.197559 5.511513 6.384943 6.248354 2.179882 6.413040 7.177169 7.193229 7.222207 1.106363 6.210688 6.236774 7.205071 5.142773 6.691266 6.941122 5.570793 2.538295 2.526838 6.746439 7.998141 8.024431 7.837585 6.830241 7.981487 0.000000 4.393645 5.168349 2.669770 5.463973 5.191888 5.646883 6.531665 5.439483 2.174806 6.819929 7.568559 7.698027 6.620877 1.103817 5.244010 4.970181 6.257848 5.133981 6.731993 5.926138 4.645941 3.101993 2.534008 7.228333 8.449637 8.655136 7.099551 6.473655 7.441276 1.795248 0.000000 4.281433 5.477517 2.690481 4.810088 5.110861 4.564499 5.989237 6.161142 2.176630 5.581790 6.796589 6.624207 7.391834 1.103874 4.867338 5.219311 6.162679 3.908279 6.470453 6.623407 5.622289 2.529981 3.101271 5.794970 7.765639 7.496506 8.065918 7.234283 8.032093 1.795593 1.788290 0.000000 0.6486993 0.4200190 0.3203138 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= 181 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7172 LenP2D= 22764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.14D-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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -868.619832743055 -868.741930584569 -0.122097841514 -869.005030562174 -0.263099977605 -869.014597378231 -0.009566816057 -869.022669316191 -0.008071937960 -869.022713705939 -0.000044389748 -869.022739821517 -0.000026115577 -869.022742017933 -0.000002196416 -869.022509053554 0.000232964379 -869.022509371484 -0.000000317930 -869.022509355886 0.000000015598 -869.022509455576 -0.000000099690 -869.022509459175 -0.000000003599 -869.022509459466 -0.000000000291 -869.022509459505 -0.000000000038 -869.022509459497 0.000000000007 -869.022509459 16 8.661196393468e+02 -4.105994795484e+03 1.338140525901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. -1.82734485e-01 -6.49401546e-02 -5.09356345e-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 29 30 31 32 14 8 8 6 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 0.046171860 -0.010869071 0.023347533 0.008155260 -0.014468798 -0.017278102 -0.014717806 0.016921265 0.021395636 -0.048673283 -0.001899167 0.007566580 -0.009433019 0.005824337 0.000866110 0.015050642 0.011861962 0.008971157 0.008495449 -0.015604940 -0.016847656 -0.021604691 -0.008731516 -0.005192185 -0.002326262 0.016410183 -0.017180913 0.010679908 0.008519943 0.006276146 0.005683286 -0.008847347 -0.009877934 0.012053917 -0.001528974 -0.003929227 0.000837406 -0.004252438 -0.004405980 -0.002763346 0.005045590 0.003797883 0.003478192 0.003940929 0.003190155 -0.006479286 0.000616942 0.005846273 0.002523513 -0.005641390 -0.000869593 -0.003842730 0.004294221 0.004255295 -0.008096625 -0.001275240 0.000272462 -0.003239990 -0.000290902 0.009627955 -0.004623556 0.008513693 0.001084152 0.008311467 -0.003694524 -0.004100495 -0.003089241 -0.006242950 -0.006706751 0.005183604 0.003889248 0.002832525 0.002205910 -0.004609419 -0.004969119 0.006779239 -0.000549280 -0.001863157 -0.007717612 -0.000922038 0.000568195 0.000374914 0.002769633 -0.005739994 0.001975883 -0.005460827 0.002402457 0.000278565 0.003082547 -0.007162229 -0.006362287 0.000020507 0.001062736 0.004730721 0.003177824 0.002760084 0.048673283 0.010631719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.042319772275 -869.042338498811 -0.000018726536 -869.042338329402 0.000000169409 -869.042338566371 -0.000000236969 -869.042338569872 -0.000000003501 -869.042338570487 -0.000000000615 -869.042338570544 -0.000000000057 -869.042338570547 -0.000000000003 -869.042338571 8 8.649696884388e+02 -4.052050506218e+03 1.311993693213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. (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 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 -65.490342 -18.743753 -18.740816 -9.943664 -9.937372 -9.908278 -9.908025 -9.906578 -9.904839 -9.902591 -9.897620 -9.881779 -9.877964 -9.875600 -5.107449 -3.519950 -3.518140 -3.515880 -0.901790 -0.886500 -0.770477 -0.678707 -0.672121 -0.666884 -0.666072 -0.627965 -0.553258 -0.543086 -0.539066 -0.534967 -0.476728 -0.452156 -0.428301 -0.410833 -0.404716 -0.401172 -0.394170 -0.375053 -0.370725 -0.358638 -0.356850 -0.350319 -0.343802 -0.333474 -0.327607 -0.325179 -0.317007 -0.309955 -0.307203 -0.297671 -0.278387 -0.258978 -0.233197 -0.226113 -0.225168 -0.220118 -0.213918 -0.047460 -0.036917 0.036435 0.050100 0.069234 0.079699 0.092232 0.100631 0.102863 0.111859 0.120149 0.130827 0.138394 0.140408 0.144001 0.151503 0.153431 0.156725 0.162337 0.172361 0.176521 0.177870 0.184909 0.189156 0.191605 0.195243 0.199807 0.202616 0.211074 0.221586 0.233058 0.254533 0.262645 0.265967 0.270136 0.274738 0.281365 0.284929 0.292263 0.294015 0.298236 0.306501 0.312920 0.321937 0.326592 0.343302 0.345888 0.361694 0.368074 0.374350 0.379804 0.398846 0.400110 0.413020 0.421939 0.429193 0.439933 0.442519 0.448869 0.461646 0.477405 0.499218 0.530075 0.538006 0.552435 0.573428 0.608403 0.617489 0.624993 0.663981 0.700532 0.738848 0.784165 0.787341 0.825423 0.844046 0.856860 0.875885 0.893261 0.903303 0.904577 0.923625 0.949336 0.960327 0.978076 0.988602 0.997432 1.008403 1.033499 1.040726 1.073941 1.083111 1.084065 1.086022 1.103704 1.105451 1.115115 1.135846 1.142720 1.166062 1.182172 1.193716 1.257607 1.269633 1.303568 1.344999 1.488647 1.588889 1.720489 4.998920 5.051624 5.090174 5.618878 22.338592 22.492999 22.510224 22.549573 22.553344 22.601357 22.629377 22.632591 22.653340 22.680063 22.779223 41.505236 41.552685 142.969208 92.156141 29.118791 29.118868 15.961316 15.961135 15.955425 15.956074 15.955983 15.955856 15.955263 15.955131 15.956745 15.956763 15.955214 13.062092 12.094880 12.098398 12.099711 2.535790 2.616252 1.486645 1.537280 1.602366 1.603538 1.558647 1.358560 1.526633 1.501810 1.488812 1.503871 1.347488 1.270504 1.554900 1.004281 1.111105 1.260972 1.383906 1.195849 1.195036 1.239993 1.084011 1.111853 1.388817 1.259491 1.180497 1.045885 1.186921 1.157331 1.406296 1.357621 1.542844 1.941583 1.968808 1.234742 1.332369 1.986597 2.141155 1.392941 1.369127 1.997796 1.771463 1.450815 1.402442 1.359414 1.361110 1.183851 1.158100 1.272599 1.128686 1.400237 1.322547 1.290195 1.368443 1.263412 1.261429 1.206267 1.143286 1.256112 1.202493 0.995420 0.993791 1.171543 1.315304 1.270082 1.240090 1.450520 0.984506 1.153747 1.334149 1.335856 1.291598 1.420920 1.410439 1.270387 1.348478 1.337071 1.468828 1.267364 1.546079 1.351955 1.612801 1.698259 1.468520 1.580184 2.170303 1.788400 1.552988 1.518626 2.167148 1.531919 2.130698 1.834711 2.083576 2.235779 2.396253 2.102264 2.344679 2.113249 1.776580 2.112542 2.142673 2.175728 2.172020 2.237065 2.611935 2.625858 1.915975 2.506693 2.784950 2.485319 2.588754 2.675863 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0.03073 -0.40847 -0.47439 0.00806 -0.12230 0.36247 -0.15693 -0.23661 -0.12951 0.13725 -0.27143 -0.04363 0.00908 -0.07953 0.04515 -0.18479 0.13899 -0.90530 -0.00370 -0.57295 0.07913 0.68102 0.16322 0.51961 -0.35066 -0.42032 0.11752 -0.58315 0.24339 -0.25577 -0.53519 -0.93707 -1.79957 -0.64530 0.09682 0.39177 -0.31320 0.01528 -0.04168 0.16652 0.04490 0.22903 0.13094 -0.07673 0.12259 -0.04951 -0.10970 0.12973 -0.12442 0.07567 0.04538 -0.05324 -0.09497 0.01000 0.04066 -0.08412 0.00783 0.01297 -0.02228 -0.03918 -0.12639 0.01434 0.01238 -0.00768 -0.00250 0.00709 -0.01901 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74955 1.22056 0.89664 1.08385 0.84205 0.13267 1.97480 1.96935 1.97606 0.01010 0.01362 0.00959 0.44291 0.35585 0.45509 0.12939 0.10795 0.13949 1.13226 0.85966 0.91731 0.95534 1.00716 1.20346 1.23687 0.29444 0.48876 0.51601 1.13228 0.85964 0.92042 0.95368 1.26381 1.10943 1.06741 0.52488 0.40364 0.35186 1.17438 0.81406 0.72831 0.65146 0.93592 0.85602 0.81298 0.09598 0.05454 0.14954 1.17413 0.81444 0.70424 0.83013 0.91744 0.91693 0.93282 0.24512 0.23237 0.28704 1.17442 0.81404 0.75394 0.54326 0.90744 0.87612 0.81420 -0.03171 0.20843 0.23751 1.17443 0.81403 0.75605 0.55322 0.92867 0.86867 0.79784 0.05350 0.18165 0.16722 1.17444 0.81431 0.74624 0.58818 0.70464 0.92682 0.93732 0.04629 0.12145 0.13651 1.17444 0.81430 0.74604 0.59210 0.95845 0.86089 0.75069 0.17538 0.05305 0.07687 1.17442 0.81413 0.75449 0.52585 0.91954 0.87073 0.81164 0.08918 0.11993 0.15775 1.17442 0.81413 0.75480 0.52387 0.91000 0.87367 0.81800 -0.02297 0.16199 0.21661 1.17444 0.81415 0.75682 0.53707 0.93172 0.85823 0.80676 0.13095 0.05906 0.16215 1.17425 0.81435 0.72789 0.67347 0.91659 0.89406 0.89975 0.20278 0.17510 0.18499 1.17425 0.81434 0.72803 0.67299 0.92740 0.86418 0.91850 0.23670 0.12043 0.20772 0.50177 0.24229 0.50153 0.24479 0.50153 0.25325 0.51707 0.24568 0.51281 0.21268 0.51637 0.28830 0.51609 0.28273 0.51495 0.27961 0.51661 0.28105 0.51614 0.25644 0.51601 0.25678 0.51605 0.25568 0.50823 0.29244 0.50905 0.26504 0.50916 0.26695 0.50824 0.29333 0.50915 0.26570 0.50943 0.26879 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 Si O O C 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 1.490502 -0.611271 -0.587060 -0.273179 -1.054678 -0.297664 -0.295287 -0.196188 -0.202197 -0.237644 -0.224520 -0.231330 -0.663220 -0.664548 0.255932 0.253681 0.245216 0.237248 0.274509 0.195331 0.201178 0.205439 0.202340 0.227421 0.227205 0.228271 0.199332 0.225914 0.223895 0.198437 0.225156 0.221781 0.00000 -3.85432968e-02 -5.88087635e-02 -7.75007784e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0980 -0.1495 -0.1970 0.2660 -82.1736 -90.1928 -91.2195 3.6595 -0.4382 -0.3369 5.6883 -2.3308 -3.3575 3.6595 -0.4382 -0.3369 54.6452 -2.7250 -11.4192 17.9405 -9.6554 -12.9059 12.0566 -1.1668 -14.4082 16.9987 -2589.1540 -1690.7468 -729.0406 31.8366 8.6471 -9.5386 -44.3160 50.5481 -37.5851 -737.8853 -598.1691 -389.0819 14.1029 16.8684 -10.3370 0 -869.0423386 4.833E-9 1.261E-5 4.2291256,-1.732897,-2.4962285,2.7207135,-0.3257807,-0.2504682 C01 [X(C11H18O2Si1)] -0.0385433 -0.0588088 -0.0775008 @ -0.000019473 0.000024181 -0.000017768 -0.000029290 0.000020688 0.000026871 0.000011481 -0.000053189 -0.000039272 0.000005360 0.000027545 0.000025735 0.000016764 -0.000025796 0.000001084 -0.000002773 -0.000010370 -0.000004216 0.000001678 -0.000013928 -0.000002435 0.000046136 0.000005170 -0.000019485 -0.000003338 0.000014278 0.000015992 0.000003893 -0.000003434 -0.000003256 -0.000004597 -0.000005856 0.000004411 0.000003540 0.000002090 0.000006284 -0.000005681 -0.000005309 0.000001252 0.000002573 0.000001286 -0.000000785 -0.000005940 0.000020079 -0.000007256 -0.000006943 0.000004316 -0.000000417 -0.000001152 0.000016451 0.000009189 0.000000344 0.000003736 -0.000002642 -0.000000176 -0.000001634 0.000001547 -0.000005051 -0.000000425 0.000002504 -0.000006522 0.000000757 0.000000944 0.000000947 -0.000009969 0.000001747 -0.000000533 -0.000007065 -0.000000361 -0.000000894 0.000001955 0.000001325 0.000000318 -0.000003141 0.000005002 0.000000602 -0.000001756 0.000004399 -0.000003057 -0.000002172 0.000001968 0.000001476 -0.000002117 0.000004635 -0.000000736 -0.000000684 0.000004363 0.000001644 -0.000002975 -0.000008046 0.000000697 0.000001808 -0.000007073 -0.000001298 0.000005480 -0.000006242 192.20199999999994 AuxInfo=1/0/N:13,14,5,8,9,12,10,11,6,7,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32SiOOC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s2;s3;s6;s7;s10s11;s8;s9;s5;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000069891 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.20199999999994 0 1 AuxInfo=1/0/N:13,14,5,8,9,12,10,11,6,7,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32SiOOC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s2;s3;s6;s7;s10s11;s8;s9;s5;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20460.inp" -scrdir="/scratch/" chk=000069891-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 000069891 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 28 16 16 12 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 27.9769284 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000472 0.000072 0.091582 0.030599 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.199991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.0448094512 184 420 184 57 57 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 32 32 32 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 0 192.20199999999994 AuxInfo=1/0/N:13,14,5,8,9,12,10,11,6,7,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32SiOOC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s2;s3;s6;s7;s10s11;s8;s9;s5;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.736265 0.000000 1.737398 2.880290 0.000000 1.895615 2.837440 2.995252 0.000000 1.890788 3.013322 2.842077 3.213255 0.000000 2.890323 4.180171 3.491500 1.422537 3.812442 0.000000 2.894465 3.049339 4.134014 1.421068 4.250971 2.445370 0.000000 2.850633 1.467030 3.598390 4.274428 3.563783 5.573173 4.479880 0.000000 2.845534 3.572351 1.470637 3.528419 4.278496 3.906156 4.444395 4.304359 0.000000 4.215572 5.291045 4.834482 2.466005 5.125629 1.413701 2.827208 6.737886 5.026802 0.000000 4.217383 4.450036 5.316546 2.463365 5.459433 2.824055 1.413724 5.864180 5.454771 2.447733 0.000000 4.744240 5.401625 5.607302 2.848645 5.824790 2.449082 2.450767 6.861907 5.705473 1.414680 1.414424 0.000000 4.114204 2.425875 4.927523 5.156747 4.961054 6.548943 4.953246 1.529764 5.368952 7.542927 6.206017 7.397747 0.000000 4.100867 4.987586 2.428176 4.816359 5.158244 4.873414 5.855917 5.537962 1.529677 5.938506 6.767816 6.807166 6.668342 0.000000 2.499549 3.945804 3.091878 3.421645 1.104175 3.589835 4.635065 4.615093 4.490057 4.862559 5.678366 5.774489 6.027216 5.149998 0.000000 2.505148 3.311772 3.008179 4.145460 1.104207 4.787473 5.156451 3.415538 4.456518 6.144955 6.436370 6.858619 4.885373 5.172118 1.782871 0.000000 2.507480 3.223249 3.818141 3.480448 1.104179 4.176127 4.247804 3.731915 5.198153 5.337005 5.392898 5.858263 4.940493 6.193910 1.788992 1.795116 0.000000 3.012985 4.581432 3.210853 2.189477 3.609515 1.097975 3.445207 5.850718 3.735627 2.171680 3.921930 3.438287 7.004862 4.414879 3.125945 4.492333 4.166943 0.000000 2.998672 2.512092 4.343861 2.173565 4.377230 3.435354 1.095620 3.807663 4.669844 3.922779 2.183533 3.445965 4.030802 6.170582 4.991391 5.148830 4.276789 4.348083 0.000000 3.115842 2.119912 4.008193 4.654321 3.190163 5.887230 4.963724 1.111121 4.984695 7.094370 6.347613 7.291633 2.182919 6.117461 4.283574 2.885897 3.179753 6.079635 4.351857 0.000000 3.119179 2.119060 3.289639 4.717479 3.872836 5.898693 5.110621 1.109974 3.847213 7.135393 6.497624 7.392996 2.183956 4.895440 4.829301 3.517171 4.301236 6.030526 4.552742 1.795915 0.000000 3.023179 3.802923 2.124986 3.048367 4.631705 3.258098 3.855680 4.812738 1.110505 4.182766 4.662338 4.804870 5.745456 2.186592 4.761519 5.042315 5.448394 3.254999 4.248931 5.539096 4.557670 0.000000 3.197193 3.354226 2.114726 4.014322 4.740569 4.667411 4.663238 3.855948 1.109298 5.741454 5.736851 6.209983 4.717635 2.184301 5.165768 4.803095 5.575228 4.669821 4.645841 4.696215 3.286055 1.794648 0.000000 5.068837 6.287008 5.484033 3.456534 5.807956 2.178731 3.923298 7.713371 5.627603 1.096096 3.442110 2.181151 8.586235 6.316253 5.363038 6.809185 6.067926 2.495635 5.018854 8.035466 8.049493 4.773256 6.447850 0.000000 5.072285 4.997903 6.227132 3.453707 6.326247 3.920219 2.177934 6.320164 6.296499 3.441739 1.096171 2.180219 6.409014 7.656632 6.637152 7.272743 6.156031 5.018088 2.514381 6.837190 7.025526 5.506724 6.441052 4.349060 0.000000 5.840497 6.452359 6.664696 3.944906 6.879769 3.442721 3.444564 7.905681 6.679985 2.180843 2.181681 1.096262 8.359391 7.718729 6.781645 7.927819 6.868878 4.341826 4.353246 8.343502 8.453008 5.720931 7.178997 2.513034 2.513287 0.000000 4.995265 3.397505 5.661957 6.196277 5.624003 7.570263 6.051006 2.180731 6.115649 8.610379 7.308567 8.497818 1.106300 7.292793 6.709361 5.359591 5.595681 7.958292 5.130068 2.528687 2.531467 6.614315 5.398160 9.641767 7.493737 9.463251 0.000000 4.354082 2.678348 4.977165 5.180052 5.542388 6.551042 4.859940 2.174539 5.112102 7.456918 6.023191 7.232282 1.103717 6.428700 6.546022 5.547686 5.639841 7.067386 3.932624 3.099400 2.528931 5.397319 4.325279 8.502159 6.160883 8.150923 1.795403 0.000000 4.349124 2.676645 5.474849 5.119286 5.088760 6.537204 4.701948 2.175004 6.009701 7.413990 5.857686 7.125036 1.103841 7.396532 6.153879 5.170954 4.840612 7.105901 3.695271 2.528925 3.100090 6.242574 5.468387 8.485116 5.942119 8.033697 1.795407 1.789032 0.000000 4.981866 5.699534 3.399761 5.490952 6.197558 5.511513 6.384943 6.248354 2.179882 6.413041 7.177170 7.193229 7.222207 1.106363 6.210688 6.236774 7.205071 5.142773 6.691267 6.941122 5.570793 2.538296 2.526838 6.746440 7.998142 8.024431 7.837585 6.830242 7.981487 0.000000 4.393644 5.168349 2.669770 5.463972 5.191888 5.646883 6.531664 5.439483 2.174806 6.819929 7.568559 7.698026 6.620876 1.103816 5.244011 4.970181 6.257848 5.133981 6.731993 5.926139 4.645941 3.101993 2.534008 7.228334 8.449637 8.655136 7.099551 6.473655 7.441276 1.795247 0.000000 4.281432 5.477517 2.690481 4.810087 5.110861 4.564499 5.989236 6.161141 2.176629 5.581791 6.796589 6.624207 7.391833 1.103874 4.867338 5.219311 6.162679 3.908279 6.470453 6.623407 5.622289 2.529981 3.101271 5.794971 7.765639 7.496506 8.065917 7.234282 8.032092 1.795592 1.788289 0.000000 C11H18O2Si 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 0 192.20199999999994 AuxInfo=1/0/N:13,14,5,8,9,12,10,11,6,7,4,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32SiOOC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s2;s3;s6;s7;s10s11;s8;s9;s5;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6486993 0.4200190 0.3203138 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= 7750 NPrTT= 38022 LenC2= 7172 LenP2D= 22764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.14D-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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -868.662777213114 -868.760606285774 -0.097829072660 -869.012210540110 -0.251604254337 -869.031661891779 -0.019451351669 -869.041945845944 -0.010283954165 -869.042281024955 -0.000335179011 -869.042320727818 -0.000039702863 -869.042324898467 -0.000004170649 -869.042299108901 0.000025789567 -869.042298979973 0.000000128927 -869.042299395428 -0.000000415455 -869.042299479668 -0.000000084240 -869.042299485864 -0.000000006196 -869.042299486074 -0.000000000209 -869.042299486104 -0.000000000030 -869.042299486097 0.000000000006 -869.042299486 16 8.649696949161e+02 -4.052050486437e+03 1.311993682583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.38D+02 8.10D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 4.47D+01 1.70D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 1.84D-01 7.08D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 2.91D-05 7.82D-04. 51 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 9.85D-09 1.24D-05. 4 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 7.95D-13 1.20D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 3.81D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.984 2.099 144.413 -6.590 14.524 116.787 280.053 6.260 243.931 -14.974 46.536 188.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655S 2017-06-10T16:40:58.000+02:00 -65.49035 -18.74373 -18.74081 -9.94366 -9.93739 -9.90828 -9.90802 -9.90658 -9.90485 -9.90259 -9.89761 -9.88178 -9.87798 -9.87559 -5.10745 -3.51995 -3.51814 -3.51588 -0.90179 -0.88650 -0.77048 -0.67871 -0.67212 -0.66688 -0.66608 -0.62796 -0.55326 -0.54309 -0.53907 -0.53497 -0.47673 -0.45216 -0.42830 -0.41083 -0.40472 -0.40118 -0.39417 -0.37505 -0.37072 -0.35864 -0.35684 -0.35032 -0.34381 -0.33348 -0.32761 -0.32518 -0.31700 -0.30996 -0.30720 -0.29767 -0.27838 -0.25897 -0.23319 -0.22611 -0.22516 -0.22011 -0.21391 -0.04746 -0.03691 0.03646 0.05011 0.06921 0.07971 0.09224 0.10063 0.10286 0.11183 0.12014 0.13082 0.13839 0.14041 0.14400 0.15150 0.15343 0.15673 0.16234 0.17234 0.17653 0.17787 0.18491 0.18915 0.19161 0.19524 0.19981 0.20260 0.21108 0.22156 0.23306 0.25451 0.26266 0.26597 0.27013 0.27474 0.28137 0.28494 0.29225 0.29400 0.29822 0.30652 0.31292 0.32193 0.32660 0.34328 0.34591 0.36171 0.36806 0.37435 0.37980 0.39885 0.39998 0.41302 0.42193 0.42919 0.43991 0.44250 0.44887 0.46166 0.47740 0.49924 0.53005 0.53798 0.55246 0.57344 0.60841 0.61751 0.62503 0.66385 0.70049 0.73886 0.78420 0.78736 0.82547 0.84404 0.85686 0.87588 0.89326 0.90331 0.90460 0.92362 0.94932 0.96034 0.97809 0.98860 0.99743 1.00841 1.03348 1.04073 1.07395 1.08310 1.08406 1.08602 1.10371 1.10545 1.11512 1.13586 1.14273 1.16608 1.18219 1.19372 1.25761 1.26964 1.30357 1.34499 1.48864 1.58890 1.72050 4.99892 5.05164 5.09017 5.61886 22.33859 22.49299 22.51021 22.54957 22.55334 22.60137 22.62937 22.63258 22.65334 22.68006 22.77922 41.50525 41.55270 142.96920 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 Si O O C 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 1.490990 -0.611412 -0.587117 -0.273057 -1.054728 -0.297872 -0.295283 -0.196260 -0.202445 -0.237596 -0.224500 -0.231353 -0.663142 -0.664606 0.255935 0.253662 0.245229 0.237247 0.274516 0.195345 0.201159 0.205490 0.202393 0.227408 0.227185 0.228286 0.199322 0.225890 0.223875 0.198459 0.225179 0.221807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O C C C C C C C C C C C 1.490990 -0.611412 -0.587117 -0.273057 -0.299903 -0.060625 -0.020767 0.200243 0.205437 -0.010188 0.002684 -0.003067 -0.014057 -0.019162 0.00000 -3.78349182e-02 -6.36866995e-02 -7.40455499e-02 1.73983752e+02 2.09889298e+00 1.44413496e+02 -6.58990935e+00 1.45240694e+01 1.16787193e+02 -8.5871 -4.8491 0.0014 0.0015 0.0017 7.2547 14.9920 24.5064 30.9274 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 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 14.9070 24.4572 30.8769 47.8905 53.2974 62.5306 80.1813 118.7904 133.5788 138.0862 200.6096 213.2152 237.4583 247.0269 257.6503 269.2700 275.6390 361.0708 393.5771 394.6137 444.1431 483.7788 609.3458 614.9567 682.7554 689.5917 708.2644 740.0557 762.2431 803.4288 805.6621 855.4777 865.9133 867.4199 930.5922 933.5605 939.7948 985.9474 987.1439 1003.8151 1024.4273 1056.0595 1067.3906 1074.0617 1101.9999 1102.6256 1110.9879 1134.6235 1136.3468 1172.5181 1192.5909 1259.3251 1261.6671 1308.7495 1311.2841 1360.6644 1361.9677 1368.3851 1389.0372 1389.2821 1420.0764 1439.9099 1446.8771 1457.8343 1458.1002 1468.8620 1476.4666 1477.3468 1489.1932 1491.3781 1578.3103 1599.9899 2942.6821 2950.0639 2987.8329 2988.4438 2995.1136 2996.7780 3003.9190 3085.1893 3085.9583 3098.8153 3099.4882 3100.3025 3103.9296 3109.4213 3122.6273 3135.7977 3148.3731 3160.8669 2.7532 2.7641 3.5706 1.8458 2.5305 3.8109 3.6818 2.7499 1.2760 2.2240 3.1504 2.6145 2.0879 1.3643 2.9586 2.7309 2.8008 4.5089 3.0379 3.3405 5.2727 3.7058 4.8727 6.3681 3.8738 4.9525 1.8642 2.2759 3.0927 1.0912 1.0893 1.4503 1.2523 1.4492 2.6277 1.3895 2.7107 1.3978 5.8821 1.3185 2.7760 4.3353 4.5949 1.6890 2.1215 2.1597 2.9167 1.4641 1.4797 1.0564 1.1251 1.1330 1.1321 1.3344 1.2388 1.2754 1.2777 5.0704 1.2580 1.2581 2.1313 1.0523 1.0496 1.0417 1.0418 2.0620 1.0515 1.0477 1.0793 1.0818 5.6827 5.8582 1.0561 1.0562 1.0359 1.0359 1.0530 1.0862 1.1069 1.0985 1.0985 1.1013 1.0982 1.1011 1.0989 1.0874 1.0864 1.0918 1.0955 1.1013 0.0004 0.0010 0.0020 0.0025 0.0042 0.0088 0.0139 0.0229 0.0134 0.0250 0.0747 0.0700 0.0694 0.0490 0.1157 0.1167 0.1254 0.3463 0.2773 0.3065 0.6128 0.5110 1.0660 1.4189 1.0639 1.3876 0.5510 0.7344 1.0587 0.4150 0.4166 0.6254 0.5532 0.6424 1.3407 0.7135 1.4106 0.8006 3.3771 0.7828 1.7165 2.8487 3.0844 1.1480 1.5179 1.5471 2.1211 1.1105 1.1258 0.8557 0.9428 1.0586 1.0618 1.3466 1.2550 1.3912 1.3964 5.5938 1.4301 1.4307 2.5324 1.2855 1.2946 1.3044 1.3050 2.6212 1.3506 1.3472 1.4103 1.4176 8.3404 8.8359 5.3882 5.4156 5.4488 5.4507 5.5655 5.7473 5.8848 6.1606 6.1637 6.2306 6.2158 6.2356 6.2376 6.1942 6.2416 6.3254 6.3981 6.4828 0.0318 0.1682 0.2235 2.4244 0.9414 0.5501 6.0288 0.8794 1.0652 3.0802 0.4979 6.9059 3.8107 1.0299 2.1275 12.2852 8.5036 16.6148 0.3434 0.8918 41.8016 27.7234 17.0031 1.1283 40.3185 13.8746 47.3218 108.2699 23.7315 1.5198 3.1120 71.1997 3.2870 78.3865 90.8973 2.4199 148.5893 0.0433 0.2259 0.0624 1.5881 274.3424 242.1159 5.5196 6.6364 2.6310 64.1190 4.4806 6.2169 0.2483 3.0003 0.9786 0.8170 8.1935 45.7028 11.2534 17.0256 0.1733 12.4416 47.6635 17.1073 5.1614 11.5210 10.0066 11.0163 5.4836 5.1254 5.3528 8.0369 0.2598 0.1491 1.1824 65.3609 47.6250 35.9682 24.4149 6.4079 37.5958 40.6327 38.4724 41.1689 33.6783 22.2869 38.6067 11.2923 6.0358 0.8295 20.1730 25.0677 31.6392 14 8 8 6 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 0.03 0.01 0.02 0.02 0.01 0.02 0.03 0.00 0.01 0.03 -0.01 0.02 0.04 0.02 0.02 0.05 -0.05 0.06 0.01 0.01 -0.03 0.01 0.07 0.00 0.02 -0.02 0.00 0.04 -0.06 0.05 0.01 -0.01 -0.03 0.02 -0.04 0.01 -0.03 0.13 -0.07 -0.29 -0.07 -0.09 0.05 0.02 0.02 0.05 0.02 0.03 0.04 0.02 0.03 0.07 -0.07 0.10 0.00 0.04 -0.05 0.00 0.02 -0.02 0.05 0.10 0.05 0.09 0.17 0.09 0.17 -0.20 -0.04 0.06 -0.09 0.09 -0.01 0.01 -0.07 0.02 -0.05 0.00 -0.04 0.16 -0.08 -0.02 0.18 -0.05 -0.06 0.09 -0.12 -0.29 -0.09 -0.10 -0.37 -0.26 -0.20 -0.45 0.10 -0.04 0.01 -0.03 0.03 0.01 -0.05 0.06 -0.02 -0.04 0.01 0.01 0.00 0.01 0.04 0.00 0.04 -0.01 0.06 -0.08 0.03 -0.05 0.09 0.00 0.00 0.03 -0.09 -0.08 -0.01 -0.01 0.08 -0.09 0.03 -0.03 0.08 0.01 0.04 -0.01 -0.06 0.19 -0.18 0.05 -0.06 -0.02 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