Gaussian 09 GINC-KIMIK2071 CBGUSER 000297584 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1754127999999 0 1 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11907.inp" -scrdir="/scratch/" chk=000297584.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000297584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 6 7 8 9 10 12 13 14 10 11 15 16 17 18 19 20 21 22 23 12 13 24 14 14 1.8976 1.8665 1.8608 1.8608 1.3329 1.3291 1.3318 1.328 1.4039 1.4041 1.0999 1.103 1.0999 1.1014 1.1014 1.1016 1.1015 1.1015 1.1014 1.4063 1.3995 1.0953 1.4003 1.4028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 1 1 10 1 1 1 15 15 16 1 1 1 18 18 19 1 1 1 21 21 22 2 2 6 6 6 13 3 3 10 4 4 11 5 5 12 1 1 1 1 1 1 6 6 6 7 7 7 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 14 14 14 7 8 9 8 9 9 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 12 12 13 24 24 10 14 14 11 14 14 12 13 13 109.1822 108.0464 108.0792 109.8286 109.8068 111.8314 122.3109 120.2675 117.4215 112.2147 109.4806 112.2281 107.2083 108.259 107.206 111.4036 110.8683 111.8825 107.633 107.489 107.352 111.9121 110.8331 111.4093 107.3526 107.4843 107.6369 120.3725 117.081 122.5465 120.4537 120.7655 118.7808 120.5449 120.1313 119.3238 119.1122 119.2191 121.6687 120.5506 120.8636 118.5858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 11 11 1 1 10 10 2 2 6 6 6 6 24 24 3 3 10 10 4 4 11 11 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 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 11 10 11 10 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 13 24 13 24 3 14 3 14 4 14 4 14 5 13 5 13 5 12 5 12 -179.9719 0.0435 60.6167 -119.3679 -60.5676 119.4478 61.0839 179.994 -61.0905 179.3856 -61.7043 57.2112 -57.2448 61.6652 -179.4192 55.2032 175.0464 -65.1466 -63.7987 56.0446 175.8515 174.0277 -66.1291 53.6779 64.924 -175.2725 -55.4441 -176.0672 -56.2636 63.5647 -53.881 65.9225 -174.2491 0.0148 -179.984 179.9998 0.001 179.9844 -0.0186 -0.001 179.9961 0.0012 -179.9992 -180.0 -0.0004 179.9991 0.0003 0.0021 -179.9968 -0.0004 179.9992 180.0 -0.0004 0.0012 -179.9984 -179.9999 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5373 LenP2D= 17829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.55D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00800 0.01211 0.01286 0.01517 0.02023 0.02030 0.02045 0.02051 0.02061 0.02069 0.02073 0.02080 0.04262 0.05850 0.06132 0.06141 0.06142 0.06194 0.06207 0.06208 0.06328 0.12684 0.15386 0.15753 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16013 0.16233 0.19869 0.21550 0.21859 0.22109 0.22786 0.23968 0.24937 0.24999 0.25000 0.25005 0.25134 0.25237 0.33348 0.33513 0.33517 0.33520 0.33527 0.33531 0.33606 0.33692 0.34020 0.34271 0.41120 0.41627 0.43557 0.44920 0.45332 0.45986 0.48667 0.55806 0.59169 0.59877 RFO step: Lambda=-7.41817760D-08. 1 2 0.00083886 0.00000055 0.00000056 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.65591 3.61020 3.60850 3.60849 2.66090 2.62751 2.64287 2.62480 2.65969 2.68619 2.08911 2.08925 2.08910 2.08804 2.08958 2.08657 2.08655 2.08958 2.08805 2.66232 2.65253 2.06657 2.66157 2.66356 1.86958 1.89213 1.89197 1.93471 1.93457 1.93854 2.11681 2.12919 2.03719 1.95236 1.91420 1.95263 1.87440 1.89260 1.87436 1.94107 1.92952 1.93080 1.88486 1.88839 1.88746 1.93069 1.92967 1.94092 1.88754 1.88839 1.88490 2.08805 2.04597 2.14917 2.10953 2.11100 2.06265 2.11299 2.09086 2.07934 2.09761 2.06914 2.11644 2.09626 2.11222 2.07471 -3.14000 0.00148 1.05449 -2.08722 -1.05157 2.08991 1.06280 3.14060 -1.06465 3.12395 -1.08143 0.99651 -0.99809 1.07972 -3.12554 1.05260 -3.13682 -1.04647 -0.99480 1.09897 -3.09388 3.12951 -1.05990 1.03044 1.04602 3.13648 -1.05288 3.09324 -1.09949 0.99434 -1.03099 1.05946 -3.12989 -0.00046 3.14142 3.14124 -0.00007 -3.14132 0.00017 0.00016 -3.14153 0.00020 -3.14137 3.14151 -0.00005 3.14151 -0.00014 0.00002 3.14155 0.00012 -3.14148 -3.14150 0.00008 -0.00006 3.14155 3.14159 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00006 0.00009 0.00008 -0.00022 0.00032 0.00000 0.00025 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00032 0.00011 0.00015 -0.00032 -0.00034 0.00011 0.00004 -0.00018 0.00014 0.00018 -0.00047 0.00019 0.00002 0.00006 0.00002 -0.00011 -0.00016 0.00018 0.00005 0.00003 0.00002 0.00019 -0.00017 -0.00011 0.00002 0.00003 0.00004 0.00005 0.00018 -0.00023 0.00000 -0.00004 0.00004 -0.00008 -0.00005 0.00013 0.00006 0.00006 -0.00012 -0.00004 -0.00002 0.00007 -0.00005 0.00000 0.00009 0.00014 -0.00019 -0.00014 0.00019 0.00002 -0.00015 0.00034 0.00017 0.00000 0.00001 -0.00017 -0.00034 0.00135 0.00123 0.00127 0.00107 0.00095 0.00099 0.00167 0.00154 0.00158 -0.00123 -0.00119 -0.00132 -0.00094 -0.00090 -0.00104 -0.00152 -0.00148 -0.00162 -0.00010 0.00007 -0.00015 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00010 0.00013 -0.00008 -0.00005 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00006 0.00002 -0.00011 -0.00001 -0.00003 -0.00003 -0.00002 -0.00008 -0.00002 -0.00013 0.00005 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00003 0.00011 0.00013 0.00010 -0.00023 -0.00024 0.00015 -0.00002 0.00004 -0.00002 0.00006 -0.00010 0.00007 -0.00004 0.00005 -0.00004 -0.00008 -0.00010 0.00015 -0.00001 0.00005 -0.00001 0.00018 -0.00013 -0.00007 -0.00002 0.00005 0.00000 -0.00012 0.00004 0.00007 -0.00007 -0.00005 0.00012 0.00006 -0.00002 -0.00004 -0.00010 0.00000 0.00010 0.00007 -0.00004 -0.00004 0.00030 0.00009 0.00045 0.00024 0.00013 -0.00007 0.00009 0.00001 -0.00006 0.00018 0.00010 0.00002 0.00004 -0.00004 -0.00012 0.00014 0.00000 0.00003 0.00006 -0.00007 -0.00005 0.00043 0.00030 0.00032 0.00000 0.00001 -0.00013 0.00006 0.00006 -0.00007 -0.00031 -0.00030 -0.00044 0.00054 -0.00029 0.00074 -0.00009 0.00007 0.00007 -0.00013 -0.00013 -0.00047 -0.00060 0.00034 0.00022 -0.00008 0.00023 -0.00008 0.00023 -0.00006 -0.00024 0.00006 -0.00011 0.00002 0.00020 -0.00028 -0.00010 -0.00022 0.00006 0.00006 0.00005 -0.00024 0.00025 -0.00003 0.00012 0.00007 -0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 -0.00005 0.00043 0.00024 0.00025 -0.00055 -0.00058 0.00026 0.00001 -0.00014 0.00012 0.00024 -0.00057 0.00026 -0.00002 0.00011 -0.00002 -0.00020 -0.00026 0.00034 0.00004 0.00007 0.00001 0.00037 -0.00030 -0.00018 0.00001 0.00008 0.00004 -0.00007 0.00022 -0.00015 -0.00007 -0.00009 0.00016 -0.00002 -0.00007 0.00009 -0.00005 0.00007 -0.00002 0.00003 -0.00006 0.00003 0.00025 0.00010 0.00054 0.00038 -0.00006 -0.00021 0.00028 0.00003 -0.00022 0.00052 0.00027 0.00002 0.00005 -0.00021 -0.00045 0.00148 0.00123 0.00130 0.00114 0.00088 0.00095 0.00209 0.00184 0.00190 -0.00122 -0.00117 -0.00145 -0.00088 -0.00084 -0.00111 -0.00183 -0.00178 -0.00205 0.00044 -0.00022 0.00059 -0.00007 0.00004 0.00004 -0.00011 -0.00011 -0.00038 -0.00047 0.00027 0.00017 -0.00006 0.00019 -0.00006 0.00018 -0.00005 -0.00019 0.00004 -0.00009 0.00002 0.00016 -0.00022 -0.00008 3.65570 3.61025 3.60856 3.60854 2.66066 2.62776 2.64285 2.62492 2.65975 2.68618 2.08908 2.08930 2.08907 2.08803 2.08959 2.08654 2.08653 2.08958 2.08803 2.66227 2.65258 2.06656 2.66152 2.66351 1.87001 1.89237 1.89221 1.93416 1.93399 1.93880 2.11682 2.12905 2.03731 1.95260 1.91363 1.95289 1.87437 1.89271 1.87433 1.94087 1.92926 1.93114 1.88490 1.88847 1.88747 1.93106 1.92936 1.94074 1.88754 1.88847 1.88494 2.08798 2.04619 2.14901 2.10947 2.11091 2.06281 2.11296 2.09080 2.07942 2.09756 2.06920 2.11642 2.09629 2.11216 2.07474 -3.13975 0.00157 1.05503 -2.08683 -1.05162 2.08970 1.06308 3.14063 -1.06487 3.12447 -1.08116 0.99653 -0.99804 1.07951 -3.12599 1.05408 -3.13558 -1.04518 -0.99367 1.09985 -3.09293 3.13161 -1.05806 1.03235 1.04480 3.13530 -1.05433 3.09236 -1.10032 0.99323 -1.03282 1.05768 -3.13195 -0.00002 3.14120 -3.14136 -0.00013 -3.14128 0.00021 0.00005 3.14155 -0.00018 3.14135 -3.14141 0.00012 3.14145 0.00005 -0.00004 -3.14145 0.00008 3.14151 -3.14145 -0.00001 -0.00004 -3.14147 3.14137 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.003502 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 6 7 8 9 10 12 13 14 10 11 15 16 17 18 19 20 21 22 23 12 13 24 14 14 1.9346 1.9104 1.9095 1.9095 1.4081 1.3904 1.3985 1.389 1.4074 1.4215 1.1055 1.1056 1.1055 1.1049 1.1058 1.1042 1.1042 1.1058 1.1049 1.4088 1.4037 1.0936 1.4084 1.4095 -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 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 6 6 6 7 7 8 1 1 10 1 1 1 15 15 16 1 1 1 18 18 19 1 1 1 21 21 22 2 2 6 6 6 13 3 3 10 4 4 11 5 5 12 1 1 1 1 1 1 6 6 6 7 7 7 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 14 14 14 7 8 9 8 9 9 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 12 12 13 24 24 10 14 14 11 14 14 12 13 13 107.1193 108.4109 108.4016 110.8508 110.8426 111.0702 121.2842 121.9936 116.7222 111.8622 109.6756 111.8777 107.395 108.4379 107.3928 111.215 110.5536 110.6269 107.9945 108.1969 108.1436 110.6206 110.5619 111.2068 108.1479 108.1968 107.9969 119.6366 117.2252 123.1382 120.8674 120.9512 118.1814 121.0651 119.7977 119.1372 120.184 118.5528 121.2631 120.1069 121.0212 118.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 11 11 1 1 10 10 2 2 6 6 6 6 24 24 3 3 10 10 4 4 11 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 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 11 10 11 10 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 12 2 12 13 24 13 24 3 14 3 14 4 14 4 14 5 13 5 13 5 12 5 -179.9089 0.0846 60.4178 -119.5887 -60.2503 119.7432 60.8937 179.9433 -61.0 178.9893 -61.9611 57.0956 -57.1862 61.8633 -179.08 60.3094 -179.7263 -59.9585 -56.998 62.9663 -177.266 179.308 -60.7277 59.04 59.9326 179.7069 -60.3257 177.2298 -62.9959 56.9716 -59.0716 60.7028 -179.3298 -0.0264 179.99 -180.0202 -0.0038 -179.9845 0.0096 0.0093 180.0034 0.0113 180.0129 -180.0047 -0.0031 179.9952 -0.008 0.0009 -180.0023 0.0071 180.0062 -179.9945 0.0047 -0.0032 -180.0023 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1754127999999 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.125260 0.000000 5.272638 2.688964 0.000000 5.224061 5.424359 4.723243 0.000000 6.073118 4.706209 2.742495 2.734269 0.000000 1.897590 2.374871 3.670021 3.639793 4.175617 0.000000 1.866469 4.909918 6.732690 5.298619 6.902430 3.067904 0.000000 1.860787 3.385586 5.713808 6.344073 6.886815 3.041562 3.049990 0.000000 1.860789 3.385115 5.714344 6.345710 6.888160 3.042196 3.049583 3.082260 0.000000 2.901664 1.332950 2.375757 4.091996 3.640864 1.403891 4.397101 3.588183 3.588549 0.000000 2.873683 3.628365 4.136789 2.354988 3.657776 1.404054 3.265246 4.102264 4.103496 2.399547 0.000000 4.225990 2.336947 1.329120 3.624296 2.369563 2.464347 5.524414 4.891286 4.892053 1.406333 2.807748 0.000000 4.185648 4.092523 3.629147 1.331841 2.375447 2.433460 4.650152 5.264075 5.265499 2.760192 1.399476 2.410006 0.000000 4.745161 3.616760 2.365537 2.359138 1.328031 2.847617 5.632911 5.611795 5.613026 2.422256 2.446957 1.400256 1.402765 0.000000 2.499177 5.306499 6.897933 5.014496 6.809184 3.305741 1.099917 4.019239 3.264581 4.655368 3.220190 5.651589 4.517534 5.598938 0.000000 2.464418 5.587136 7.639949 6.394753 7.976783 4.023385 1.102979 3.260492 3.259664 5.270583 4.357135 6.485831 5.747502 6.692262 1.773193 0.000000 2.499348 5.307232 6.898420 5.013955 6.809179 3.305998 1.099908 3.265025 4.019023 4.655853 3.219928 5.651940 4.517285 5.598985 1.782613 1.773159 0.000000 2.484254 3.818527 5.780528 6.062965 6.696660 3.212631 3.306124 1.101417 4.035961 3.792354 4.022127 4.921535 5.083880 5.484325 4.313250 3.634073 3.144201 0.000000 2.477075 4.340422 6.776259 7.271568 7.963283 4.010700 3.233260 1.101445 3.358254 4.634054 5.009309 5.967289 6.248478 6.675962 4.258417 3.059915 3.508848 1.777996 0.000000 2.490754 2.829825 5.267521 6.741569 6.845186 3.305273 4.017929 1.101554 3.273860 3.405770 4.548315 4.673902 5.549001 5.623052 4.898260 4.254984 4.300902 1.776448 1.774912 0.000000 2.491118 2.828198 5.266066 6.740985 6.844127 3.304486 4.017926 3.275865 1.101509 3.404477 4.547771 4.672622 5.548273 5.622023 4.299937 4.255380 4.898569 4.272287 3.638599 3.085839 0.000000 2.476634 4.338416 6.775865 7.274095 7.964681 4.011114 3.233982 3.355997 1.101492 4.633611 5.011038 5.967463 6.250364 6.677171 3.510822 3.060043 4.258720 4.372182 3.262886 3.633004 1.774921 0.000000 2.484315 3.821063 5.784940 6.067194 6.701723 3.215494 3.303716 4.036160 1.101393 3.795891 4.025486 4.925954 5.088167 5.489071 3.141395 3.630281 4.311533 4.891442 4.373465 4.271661 1.776340 1.778060 0.000000 3.002984 4.541937 5.231660 2.582836 4.526467 2.178178 2.718893 4.317495 4.318764 3.406042 1.095327 3.902545 2.152747 3.425267 2.527149 3.812345 2.526406 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160 161 162 163 164 165 166 167 168 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 -65.44539 -24.31425 -24.31318 -24.30644 -24.30467 -10.02095 -10.02003 -10.01350 -10.01278 -9.93705 -9.92366 -9.88156 -9.87457 -9.87457 -5.06977 -3.48082 -3.47961 -3.47925 -1.18031 -1.17071 -1.16052 -1.15697 -0.82410 -0.72110 -0.70877 -0.66233 -0.62718 -0.62213 -0.60599 -0.60122 -0.53846 -0.52229 -0.51557 -0.49129 -0.47214 -0.46938 -0.43665 -0.43600 -0.41789 -0.41662 -0.40548 -0.38659 -0.37841 -0.37714 -0.36868 -0.36533 -0.35717 -0.35572 -0.34976 -0.34576 -0.33357 -0.31993 -0.28869 -0.28232 -0.28016 -0.24345 -0.23030 -0.06493 -0.05480 -0.01120 0.04637 0.05253 0.06548 0.07260 0.08304 0.09559 0.11039 0.12013 0.12925 0.13133 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-0.00253 0.19458 -0.70000 -0.19371 1.22054 0.06328 0.04730 -0.02762 0.03913 0.00006 -0.00920 -0.03173 0.01428 0.01802 0.00407 -0.01342 0.00857 0.00026 0.00833 -0.00279 0.01338 0.02091 0.00229 0.00212 0.00046 0.00124 0.00274 0.00001 0.00067 0.00048 0.00084 -0.00003 -0.00213 -0.00099 0.00231 -0.00191 0.00183 0.00347 0.00160 0.00023 0.00018 -0.00002 -0.00426 -0.00079 -0.00001 -0.00220 0.01819 0.00968 0.01922 0.01026 0.00471 0.01448 -0.00629 -0.00816 0.00001 0.00909 0.01520 0.02269 0.00913 -0.01173 -0.00076 -0.03389 -0.00001 -0.01039 0.00004 -0.00011 0.12145 0.00001 0.03228 0.00008 -0.02344 0.04511 0.03659 0.03846 0.00025 0.10922 0.00011 -0.03599 0.00004 0.07323 0.00001 0.03412 -0.00002 0.00001 0.00006 0.00000 -0.31383 -0.12734 -0.04997 -0.00018 0.08736 0.08769 -0.00136 0.69360 0.10513 0.24319 -0.00261 -0.16490 -0.70008 -0.17916 -0.29771 -0.33670 0.07231 0.06303 -0.00398 0.45049 -0.30875 0.96555 0.00094 0.55975 -0.00060 -0.20537 0.00100 -1.05276 -0.79195 1.24449 -0.01441 -0.03907 1.64556 -1.19734 0.40469 0.00444 0.07724 0.06260 -0.57494 -0.00503 -1.03063 0.10293 -0.00144 0.62004 -0.01937 1.55220 -0.00766 -0.51293 -0.24818 -2.67268 -0.01149 0.52368 -1.80480 0.98305 1.69563 0.80906 -0.20792 0.00032 -0.07856 0.28444 -0.83519 0.00017 0.79126 -0.01504 -0.49742 0.15944 0.00062 -0.19185 -0.87623 1.41745 -0.00150 0.39378 0.00162 -0.79270 2.10245 -0.10734 0.00421 -0.04910 -0.88017 0.01753 -0.16767 0.03176 0.00856 -1.01546 1.95869 1.05705 -4.06122 -0.96883 -0.57822 0.56684 -0.46775 -0.00132 0.30048 0.06239 0.00626 -0.03058 -0.10045 0.14980 -0.05231 -0.00177 -0.05216 0.00484 -0.11768 -0.12478 -0.08248 -0.06442 -0.03452 -0.03295 -0.00184 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 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 0.74952 1.22059 0.89586 1.08503 0.80735 0.22978 1.97311 1.97635 1.97746 0.01124 0.00919 0.00894 0.41913 0.46233 0.46584 0.11085 0.13874 0.13904 1.13092 0.86135 1.02404 0.90944 1.35104 1.20013 1.39629 0.44199 0.34492 0.49005 1.13094 0.86133 1.02720 0.90917 1.36412 1.17798 1.39906 0.43861 0.34035 0.48645 1.13093 0.86135 1.02537 0.90831 1.35314 1.19396 1.39785 0.43554 0.35403 0.49128 1.13094 0.86133 1.02741 0.90841 1.10630 1.43529 1.39974 0.29933 0.47739 0.48576 1.17431 0.81399 0.72390 0.65596 0.98268 0.88366 0.76605 0.09215 -0.09305 0.25461 1.17412 0.81442 0.70475 0.82706 0.91336 0.95274 0.91281 0.26577 0.26847 0.22263 1.17412 0.81441 0.70443 0.82894 0.91443 0.92564 0.93847 0.22899 0.24369 0.25248 1.17412 0.81441 0.70442 0.82897 0.91470 0.92583 0.93803 0.22926 0.24389 0.25197 1.17432 0.81389 0.76962 0.32847 0.88090 0.79311 0.88109 -0.05913 0.05176 0.18834 1.17430 0.81404 0.74526 0.56510 0.89935 0.95305 0.79085 0.01562 0.21376 0.25039 1.17427 0.81399 0.77002 0.27186 0.91211 0.76246 0.90015 0.07836 0.02069 0.21391 1.17433 0.81397 0.77486 0.26288 0.91374 0.76296 0.87935 -0.02913 0.00838 0.19737 1.17425 0.81404 0.76926 0.28651 0.71194 0.96364 0.90336 0.03019 0.10947 0.20879 0.50482 0.25111 0.50310 0.24248 0.50483 0.25112 0.50358 0.25404 0.50386 0.25741 0.50305 0.23819 0.50306 0.23811 0.50384 0.25748 0.50359 0.25404 0.51070 0.20855 -3.4641 1.3453 0.0196 3.7162 -89.5109 -92.8474 -86.2952 -2.6878 0.0370 0.0291 0.0403 -3.2962 3.2559 -2.6878 0.0370 0.0291 61.3948 -9.1880 -0.0180 24.9513 -5.6528 0.4394 41.8062 -4.0113 0.1199 0.0599 -2851.5821 -1084.0994 -345.9662 25.8641 7.6849 39.7774 0.7483 7.9383 0.6983 -690.8232 -540.8002 -227.0662 0.3015 2.8864 7.0741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1754127999999 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137888 0.000000 5.352042 2.771169 0.000000 5.370554 5.580986 4.835271 0.000000 6.187941 4.828669 2.796138 2.794038 0.000000 1.934627 2.433847 3.741635 3.734144 4.253458 0.000000 1.910433 4.960854 6.828547 5.408032 7.009116 3.093291 0.000000 1.909534 3.395211 5.798168 6.522829 7.020766 3.118108 3.145315 0.000000 1.909530 3.392226 5.795898 6.523968 7.020101 3.117923 3.145156 3.148715 0.000000 2.924308 1.408087 2.437151 4.173519 3.702146 1.407445 4.426217 3.641605 3.639852 0.000000 2.945746 3.706934 4.208634 2.429030 3.722485 1.421472 3.308769 4.209828 4.210868 2.408468 0.000000 4.260588 2.404712 1.390420 3.696935 2.423967 2.476617 5.562605 4.947711 4.946163 1.408839 2.818222 0.000000 4.257356 4.182601 3.699485 1.398549 2.435948 2.457272 4.698380 5.367933 5.368458 2.774993 1.403658 2.426419 0.000000 4.798982 3.696330 2.421430 2.413919 1.388985 2.864474 5.676884 5.691480 5.690926 2.429163 2.451620 1.408444 1.409495 0.000000 2.538666 5.349690 6.978250 5.104390 6.898233 3.314646 1.105510 4.112039 3.355891 4.667565 3.245127 5.673106 4.548429 5.625892 0.000000 2.508856 5.645432 7.746856 6.503848 8.089913 4.060365 1.105582 3.361118 3.360095 5.314375 4.405772 6.535189 5.800034 6.743592 1.781924 0.000000 2.538872 5.351425 6.980447 5.105151 6.900091 3.315811 1.105506 3.355607 4.112050 4.669335 3.245823 5.675076 4.549601 5.627632 1.793703 1.781896 0.000000 2.528686 3.917302 5.956845 6.278696 6.904814 3.329576 3.343867 1.104943 4.108759 3.915591 4.161072 5.058630 5.237470 5.634678 4.362097 3.650689 3.179097 0.000000 2.520245 4.300078 6.834063 7.484473 8.103566 4.086972 3.383190 1.105759 3.368767 4.668806 5.140756 6.010482 6.373343 6.760280 4.397146 3.226723 3.682690 1.788433 0.000000 2.520125 2.776429 5.263162 6.829739 6.878352 3.317136 4.100287 1.104166 3.355394 3.391218 4.578063 4.646252 5.564205 5.610733 4.972587 4.374022 4.359779 1.789434 1.789493 0.000000 2.520028 2.772448 5.260207 6.830370 6.877164 3.316585 4.100090 3.355549 1.104157 3.388902 4.578622 4.644129 5.564251 5.609678 4.359705 4.373286 4.972616 4.365940 3.668532 3.188607 0.000000 2.520353 4.297465 6.831960 7.485665 8.102999 4.086891 3.383377 3.368687 1.105756 4.667342 5.141784 6.009123 6.373918 6.759834 3.683819 3.226001 4.397067 4.381020 3.215794 3.668023 1.789532 0.000000 2.528572 3.913477 5.953644 6.280586 6.903932 3.329365 3.343327 4.108696 1.104946 3.913216 4.162731 5.056467 5.238387 5.633960 3.178981 3.648843 4.362034 4.973692 4.380924 4.365891 1.789429 1.788461 0.000000 3.089936 4.617615 5.301506 2.634693 4.583057 2.194421 2.775335 4.442411 4.444481 3.415488 1.093582 3.911114 2.148498 3.425576 2.567043 3.869178 2.566566 4.322816 5.233413 5.036313 5.037803 5.235452 4.326071 0.000000 0.8918143 0.3914516 0.2990570 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5359 LenP2D= 17677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.74D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1036.50726555760 -1036.57079846270 -0.063532905098 -1036.77631060527 -0.205512142576 -1036.79647157631 -0.020160971040 -1036.81997316689 -0.023501590579 -1036.82073207621 -0.000758909321 -1036.82080239778 -0.000070321566 -1036.82080736062 -0.000004962842 -1036.82080864883 -0.000001288213 -1036.82086039740 -0.000051748561 -1036.82086060472 -0.000000207325 -1036.82086057220 0.000000032523 -1036.82086064251 -0.000000070314 -1036.82086064449 -0.000000001981 -1036.82086064472 -0.000000000225 -1036.82086064472 -0.000000000005 -1036.82086064473 -0.000000000006 -1036.82086064 17 1.033445251765e+03 -4.522560734331e+03 1.415589664246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36287319e+00 5.29269150e-01 7.69722971e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 9 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004633170 -0.002174964 -0.000022173 -0.030083282 -0.050368635 0.000313263 0.024920318 -0.045939011 -0.000051908 0.031732773 0.045980266 -0.000315161 0.052145696 -0.001729592 -0.000334901 -0.000998899 -0.002341394 -0.000002759 -0.002877681 0.011294140 -0.000014219 -0.005575546 -0.008159642 0.012544365 -0.005781741 -0.008209958 -0.012407357 0.024383013 0.043525969 -0.000261086 0.002102653 0.004581896 -0.000024014 -0.023162475 0.037110279 0.000057527 -0.027105905 -0.030479218 0.000245975 -0.043409848 0.003121034 0.000275551 0.000831048 0.002375113 -0.002754990 -0.001719168 0.000378567 0.000007935 0.000863958 0.002394278 0.002733251 0.000629713 0.001180105 0.002190451 -0.003134928 0.000190221 0.000808384 0.000970354 -0.001881951 -0.000245309 0.000987417 -0.001896368 0.000271938 -0.003127169 0.000174984 -0.000785990 0.000598786 0.001187402 -0.002218280 0.002177745 -0.000313520 -0.000010493 0.052145696 0.016980706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.83718541290 -1036.83729106291 -0.000105650009 -1036.83728942380 0.000001639108 -1036.83729153953 -0.000002115726 -1036.83747692982 -0.000185390294 -1036.83747716061 -0.000000230789 -1036.83747711356 0.000000047053 -1036.83747717582 -0.000000062263 -1036.83747717669 -0.000000000870 -1036.83747717684 -0.000000000155 -1036.83747717687 -0.000000000024 -1036.83747717686 0.000000000009 -1036.83747718 12 1.032443722528e+03 -4.483089648511e+03 1.396468162574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 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 -65.460904 -24.310699 -24.309680 -24.302499 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0.533735 0.534505 0.538507 0.565856 0.591007 0.664482 0.736660 0.769732 0.805483 0.832868 0.849423 0.855019 0.864303 0.873378 0.882469 0.900241 0.914979 0.923995 0.965684 0.982836 0.989063 1.001276 1.030323 1.041042 1.041618 1.068771 1.088402 1.088991 1.101104 1.104923 1.113276 1.115193 1.126625 1.136784 1.161458 1.222565 1.254413 1.375472 1.849792 1.890713 1.931805 1.979503 4.992748 5.023398 5.089768 5.606776 22.220680 22.460362 22.501713 22.575410 22.590410 22.595458 22.606885 22.616237 22.734190 52.934660 52.949415 52.970633 52.992242 142.964809 92.155372 37.167524 37.167556 37.167714 37.167607 15.955505 15.955755 15.956291 15.955889 15.954070 15.954718 15.955987 15.955966 15.955967 13.056988 12.092950 12.092999 12.095093 3.549834 3.651583 3.717612 3.760419 1.712549 1.873032 2.120918 1.333285 1.329453 1.319065 1.884076 2.072495 2.472634 1.827724 2.829110 2.724285 2.119402 1.795571 1.853687 2.438607 1.781908 2.673621 3.029731 1.280935 0.943512 1.327985 2.811590 2.931809 1.245621 1.032367 2.675480 1.012634 2.973852 2.057055 1.652843 1.448885 1.326684 1.827113 2.038945 1.733793 1.941141 2.883038 2.655201 1.164191 1.754413 1.443042 1.955965 1.538075 3.187154 2.228323 1.056067 2.208245 0.830769 1.397563 1.036741 1.413706 1.343133 1.031578 1.002115 1.304634 1.760936 1.585700 1.402812 1.290730 1.712004 1.456958 1.806436 1.607929 1.434234 1.567992 1.836981 1.294079 1.840604 1.839116 1.263957 2.600567 1.508457 2.272761 2.187256 2.144996 1.120090 1.949467 2.163982 1.673468 1.843929 1.501804 2.154746 2.556163 1.662653 2.332571 2.333350 2.587838 3.253344 2.402111 2.105086 2.465542 2.398589 2.551523 3.308900 2.925350 2.902401 2.890881 3.319505 3.036418 3.026420 2.952476 3.023814 3.240059 3.056985 3.077724 3.086286 3.223900 3.030097 2.924783 2.780058 2.968085 2.614962 2.739485 2.763984 2.660139 3.032452 3.289863 3.011462 2.610653 2.806479 2.736112 3.382485 2.876508 6.343460 6.406148 6.447382 6.480053 9.676954 9.728858 9.747280 22.149313 57.403247 57.404566 57.403684 57.394296 57.391776 57.397215 57.394825 57.399288 57.385522 135.437675 135.436771 135.433703 135.430267 369.874580 1.032443722528D+03 PT1098S 2018-04-18T10:50:36.000+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 Si F F F F C C C C C C C C C H H H H H H H H H H 1.319667 -0.150178 -0.135186 -0.151759 -0.131902 -0.254282 -1.056124 -1.025614 -1.025604 0.177635 -0.421729 0.082186 0.241294 0.028543 0.244065 0.254420 0.244056 0.242388 0.238729 0.258761 0.258829 0.238683 0.242369 0.280752 0.00000 -10.03199 -10.03143 -10.02460 -10.02278 -9.95039 -9.93987 -9.88942 -9.88301 -9.88299 -5.08165 -3.49311 -3.49158 -3.49126 -1.15001 -1.14027 -1.13046 -1.12749 -0.83258 -0.72609 -0.71807 -0.65880 -0.62769 -0.62217 -0.60538 -0.59756 -0.53011 -0.51107 -0.50345 -0.48100 -0.46698 -0.45481 -0.43571 -0.41849 -0.41426 -0.40204 -0.39033 -0.38387 -0.37812 -0.37242 -0.36461 -0.36157 -0.36027 -0.35669 -0.35009 -0.34957 -0.33834 -0.32506 -0.29516 -0.28361 -0.28230 -0.25226 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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 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 -65.46090 -24.31070 -24.30968 -24.30250 -24.30202 -10.03199 -10.03143 -10.02460 -10.02278 -9.95039 -9.93987 -9.88942 -9.88301 -9.88299 -5.08165 -3.49311 -3.49158 -3.49126 -1.15001 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0.00003 0.01160 0.01543 0.02007 0.01293 -0.01968 -0.00457 0.04148 0.00000 -0.01803 -0.00012 0.13105 0.00004 -0.00005 -0.04376 -0.00005 0.02494 -0.05116 0.02979 0.03334 0.00028 0.09116 -0.00362 -0.03360 -0.00004 0.07524 -0.00009 0.01583 0.00001 0.00002 -0.00009 0.00010 -0.27499 -0.15630 0.01087 -0.00026 0.10312 0.14738 0.00371 0.38205 -0.23109 0.43280 -0.06462 0.00041 0.78845 -0.34511 0.24343 0.00038 0.01137 0.00110 -0.00325 0.50883 0.34569 0.90242 0.00766 0.54142 -0.00023 -0.47838 -1.08779 0.00205 -0.97103 0.59982 -0.00073 -1.51172 -1.41844 0.00090 0.20508 0.00029 -0.01633 0.12815 0.28711 0.00582 -1.25914 -0.55750 0.00673 0.51836 -0.01609 1.40494 -0.61497 0.00243 -0.05100 -0.02902 -1.96810 0.31059 -2.75182 0.91973 1.51943 0.75949 -0.21698 -0.00022 0.02592 0.57881 0.64574 0.00166 0.67534 0.00716 -0.39458 0.01025 0.00232 -0.58340 0.07777 -1.61956 0.00466 -0.28824 -0.92126 0.04201 2.10138 -0.01661 0.22376 0.47261 0.02207 -0.38346 -0.23598 0.15786 -0.00310 -0.68276 1.83648 1.39553 -4.03153 -1.16870 -0.46680 -0.43153 -0.32964 0.00034 0.30273 0.06507 -0.01866 -0.03335 -0.09922 0.15108 -0.03274 -0.00065 -0.03747 0.03692 -0.11485 -0.12632 -0.10462 -0.03896 -0.01692 -0.01809 -0.00724 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 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 0.74953 1.22058 0.89615 1.08506 0.80742 0.28213 1.97179 1.97549 1.97640 0.01197 0.00967 0.00947 0.40416 0.45463 0.45737 0.11024 0.14464 0.14995 1.13099 0.86131 1.02678 0.92033 1.33415 1.18132 1.39816 0.45269 0.37331 0.50203 1.13101 0.86128 1.03023 0.91819 1.35726 1.15254 1.40099 0.44798 0.35929 0.49517 1.13100 0.86130 1.02831 0.91824 1.33239 1.18065 1.40008 0.44338 0.37824 0.50102 1.13101 0.86128 1.03039 0.91745 1.07644 1.43351 1.40116 0.32302 0.48256 0.49458 1.17438 0.81400 0.72564 0.67003 0.97149 0.87313 0.75781 0.09669 -0.09165 0.25029 1.17416 0.81445 0.70352 0.83355 0.91100 0.93478 0.90908 0.26383 0.27372 0.22219 1.17416 0.81445 0.70367 0.83356 0.91066 0.92105 0.92222 0.22911 0.24395 0.25224 1.17416 0.81445 0.70366 0.83359 0.91078 0.92115 0.92203 0.22946 0.24418 0.25167 1.17443 0.81388 0.76721 0.38664 0.86321 0.77667 0.87167 -0.07620 0.03082 0.19707 1.17433 0.81405 0.74698 0.57262 0.89348 0.95250 0.78483 0.01070 0.21627 0.24754 1.17437 0.81399 0.76752 0.32014 0.89890 0.74478 0.89040 0.06035 0.01843 0.21454 1.17443 0.81397 0.77218 0.31272 0.89635 0.74736 0.87070 -0.02865 -0.00071 0.20259 1.17436 0.81404 0.76715 0.33839 0.69417 0.94927 0.89180 0.02517 0.07790 0.21183 0.50291 0.25524 0.50221 0.24510 0.50292 0.25526 0.50252 0.25762 0.50225 0.25998 0.50190 0.23709 0.50190 0.23701 0.50225 0.25999 0.50252 0.25765 0.50973 0.20684 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 Si F F F F C C C C C C C C C H H H H H H H H H H 1.283347 -0.181072 -0.153935 -0.174613 -0.151404 -0.241807 -1.040284 -1.005071 -1.005132 0.194601 -0.413308 0.096593 0.239056 0.055918 0.241849 0.252688 0.241821 0.239858 0.237768 0.261014 0.261087 0.237760 0.239837 0.283431 0.00000 -1.60456671e+00 6.39120893e-01 9.76325340e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0784 1.6245 0.0248 4.3901 -90.6652 -94.0390 -86.5225 -2.8862 0.0470 0.0288 -0.2563 -3.6301 3.8864 -2.8862 0.0470 0.0288 50.1766 -7.5687 0.0582 22.0955 -6.9752 0.5210 40.1910 -4.0091 0.1750 0.0618 -2945.3065 -1130.9938 -354.2754 18.5598 8.5002 26.7308 0.6459 8.5230 0.6021 -717.6983 -556.2177 -235.7722 0.2412 3.1229 3.9872 0 -1036.8374772 4.165E-9 2.477E-5 -0.1905409,-2.698894,2.889435,-2.1457917,0.0349758,0.0213856 C01 [X(C9H10F4Si1)] -1.6045667 0.6391209 0.0097633 @ 0.000072066 -0.000036099 0.000000920 -0.000002584 0.000040127 -0.000014393 0.000031826 -0.000055379 -0.000001282 -0.000001478 0.000011468 -0.000002260 0.000015808 0.000005495 -0.000001755 -0.000031693 0.000011545 0.000001151 0.000019605 0.000023508 -0.000000069 -0.000000724 -0.000003293 0.000028474 0.000001979 0.000000274 -0.000028840 0.000035935 -0.000070383 0.000024932 -0.000011692 0.000043016 -0.000008481 -0.000064453 0.000072317 -0.000004262 0.000033315 -0.000068614 0.000008843 -0.000026090 -0.000000789 -0.000001164 -0.000011827 -0.000000828 0.000004425 -0.000010279 -0.000017605 0.000000617 -0.000011682 -0.000000314 -0.000005536 -0.000000495 0.000011027 -0.000012851 -0.000003076 0.000010044 -0.000013566 -0.000010283 0.000009487 0.000008361 -0.000010861 0.000005249 -0.000009532 -0.000002158 0.000010906 0.000015303 -0.000001052 0.000010821 0.000012611 -0.000010108 -0.000011980 -0.000001647 212.1754127999999 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297584 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10F4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1754127999999 0 1 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12424.inp" -scrdir="/scratch/" chk=000297584-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000083 0.000028 0.005687 0.002304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.689406e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.3403025736 168 388 168 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 24 24 24 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 0 212.1754127999999 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137888 0.000000 5.352041 2.771170 0.000000 5.370554 5.580986 4.835271 0.000000 6.187941 4.828669 2.796137 2.794038 0.000000 1.934626 2.433847 3.741635 3.734144 4.253458 0.000000 1.910433 4.960853 6.828547 5.408032 7.009116 3.093291 0.000000 1.909534 3.395210 5.798168 6.522830 7.020766 3.118107 3.145315 0.000000 1.909530 3.392226 5.795899 6.523968 7.020101 3.117923 3.145156 3.148715 0.000000 2.924308 1.408088 2.437151 4.173519 3.702146 1.407445 4.426216 3.641605 3.639852 0.000000 2.945745 3.706934 4.208634 2.429031 3.722485 1.421471 3.308769 4.209828 4.210867 2.408468 0.000000 4.260587 2.404712 1.390420 3.696935 2.423967 2.476617 5.562605 4.947711 4.946164 1.408839 2.818222 0.000000 4.257356 4.182601 3.699484 1.398549 2.435948 2.457272 4.698380 5.367933 5.368458 2.774992 1.403658 2.426418 0.000000 4.798982 3.696331 2.421430 2.413920 1.388985 2.864474 5.676884 5.691480 5.690926 2.429163 2.451620 1.408444 1.409495 0.000000 2.538666 5.349690 6.978250 5.104391 6.898234 3.314646 1.105511 4.112039 3.355890 4.667564 3.245127 5.673106 4.548430 5.625892 0.000000 2.508856 5.645432 7.746856 6.503848 8.089913 4.060365 1.105582 3.361118 3.360094 5.314375 4.405772 6.535189 5.800034 6.743593 1.781925 0.000000 2.538872 5.351425 6.980447 5.105151 6.900091 3.315810 1.105507 3.355608 4.112050 4.669335 3.245823 5.675076 4.549601 5.627632 1.793704 1.781897 0.000000 2.528685 3.917302 5.956845 6.278696 6.904814 3.329576 3.343867 1.104943 4.108759 3.915591 4.161071 5.058630 5.237469 5.634678 4.362096 3.650689 3.179097 0.000000 2.520245 4.300077 6.834063 7.484472 8.103565 4.086971 3.383189 1.105759 3.368767 4.668806 5.140756 6.010482 6.373342 6.760280 4.397146 3.226723 3.682690 1.788433 0.000000 2.520125 2.776429 5.263162 6.829739 6.878351 3.317135 4.100287 1.104165 3.355394 3.391217 4.578062 4.646252 5.564204 5.610732 4.972587 4.374022 4.359779 1.789435 1.789493 0.000000 2.520029 2.772448 5.260207 6.830370 6.877164 3.316585 4.100090 3.355549 1.104157 3.388902 4.578622 4.644129 5.564251 5.609678 4.359705 4.373286 4.972616 4.365940 3.668533 3.188607 0.000000 2.520353 4.297464 6.831959 7.485665 8.102999 4.086891 3.383377 3.368687 1.105755 4.667341 5.141784 6.009122 6.373918 6.759834 3.683818 3.226001 4.397067 4.381019 3.215794 3.668022 1.789532 0.000000 2.528573 3.913477 5.953644 6.280587 6.903932 3.329366 3.343327 4.108696 1.104946 3.913216 4.162731 5.056467 5.238387 5.633960 3.178981 3.648843 4.362035 4.973692 4.380924 4.365891 1.789429 1.788461 0.000000 3.089936 4.617615 5.301506 2.634693 4.583057 2.194422 2.775335 4.442412 4.444482 3.415488 1.093583 3.911114 2.148499 3.425576 2.567044 3.869179 2.566565 4.322816 5.233413 5.036313 5.037804 5.235453 4.326072 0.000000 C9H10F4Si 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 0 212.1754127999999 AuxInfo=1/0/N:7,8,9,11,13,6,14,10,12,4,5,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SiFFFFC3CCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s6;s3s10;s4s11;s5s12s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8918144 0.3914517 0.2990570 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= 5886 NPrTT= 29726 LenC2= 5359 LenP2D= 17677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.74D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1036.53607674443 -1036.58875460879 -0.052677864360 -1036.79430279018 -0.205548181390 -1036.81400946980 -0.019706679620 -1036.83643023467 -0.022420764868 -1036.83719320399 -0.000762969326 -1036.83729853537 -0.000105331381 -1036.83730261546 -0.000004080087 -1036.83747210386 -0.000169488402 -1036.83747215566 -0.000000051795 -1036.83747229431 -0.000000138650 -1036.83747241660 -0.000000122292 -1036.83747241905 -0.000000002449 -1036.83747241922 -0.000000000171 -1036.83747241924 -0.000000000024 -1036.83747241924 0.000000000001 -1036.83747242 16 1.032443732942e+03 -4.483089663666e+03 1.396468155731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 2.55D+02 8.35D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 8.02D+01 2.25D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 6.04D-01 1.16D-01. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 2.51D-04 3.96D-03. 53 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 1.31D-07 3.75D-05. 10 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 1.62D-11 6.72D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 4.98D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.367 1.547 127.373 -0.007 0.003 82.131 268.078 6.625 258.996 -0.020 0.010 125.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.600S 2018-04-18T10:54:41.000+02:00 -65.46090 -24.31070 -24.30968 -24.30250 -24.30202 -10.03200 -10.03143 -10.02460 -10.02278 -9.95039 -9.93987 -9.88942 -9.88301 -9.88299 -5.08164 -3.49311 -3.49158 -3.49126 -1.15001 -1.14027 -1.13046 -1.12749 -0.83258 -0.72609 -0.71807 -0.65880 -0.62769 -0.62217 -0.60538 -0.59756 -0.53011 -0.51107 -0.50345 -0.48100 -0.46698 -0.45481 -0.43571 -0.41849 -0.41427 -0.40204 -0.39033 -0.38387 -0.37812 -0.37242 -0.36461 -0.36157 -0.36026 -0.35669 -0.35009 -0.34957 -0.33834 -0.32506 -0.29516 -0.28361 -0.28230 -0.25226 -0.24298 -0.07766 -0.06742 -0.04863 0.01369 0.04450 0.05182 0.05862 0.06293 0.08531 0.08589 0.09495 0.11313 0.11897 0.12377 0.13799 0.14928 0.16510 0.17448 0.17499 0.17808 0.19486 0.20882 0.21647 0.22464 0.23268 0.23314 0.24488 0.25261 0.26753 0.27153 0.29061 0.29795 0.30500 0.31872 0.32914 0.33262 0.34234 0.34982 0.35491 0.36389 0.37095 0.38922 0.39348 0.40188 0.40825 0.45915 0.46098 0.47044 0.48234 0.50602 0.50902 0.53374 0.53451 0.53851 0.56585 0.59101 0.66448 0.73665 0.76975 0.80548 0.83286 0.84943 0.85502 0.86430 0.87338 0.88247 0.90024 0.91498 0.92399 0.96569 0.98284 0.98907 1.00128 1.03032 1.04104 1.04162 1.06877 1.08840 1.08899 1.10110 1.10492 1.11328 1.11521 1.12662 1.13678 1.16145 1.22256 1.25442 1.37547 1.84979 1.89071 1.93180 1.97950 4.99275 5.02340 5.08977 5.60678 22.22068 22.46036 22.50171 22.57541 22.59041 22.59546 22.60689 22.61624 22.73419 52.93466 52.94941 52.97063 52.99224 142.96481 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 Si F F F F C C C C C C C C C H H H H H H H H H H 1.283216 -0.181068 -0.153931 -0.174614 -0.151398 -0.241660 -1.040282 -1.005054 -1.005102 0.194685 -0.413410 0.096554 0.239072 0.055898 0.241845 0.252681 0.241817 0.239855 0.237766 0.261015 0.261086 0.237757 0.239834 0.283439 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 F F F F C C C C C C C C C 1.283216 -0.181068 -0.153931 -0.174614 -0.151398 -0.241660 -0.303939 -0.266418 -0.266426 0.194685 -0.129972 0.096554 0.239072 0.055898 0.00000 -1.61616522e+00 6.09168341e-01 3.81747571e-05 1.55367152e+02 1.54737681e+00 1.27373499e+02 -7.00955810e-03 2.89100312e-03 8.21311561e+01 -7.2883 -1.8504 -0.0019 -0.0007 -0.0006 11.3814 36.5388 65.1333 105.5122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2723 65.0898 105.5014 127.7912 139.7430 143.4838 145.0105 172.1911 180.2558 186.2925 188.0838 224.7290 238.8567 255.0711 267.2175 294.2798 303.4462 341.6381 383.3911 444.0960 484.5764 552.1014 603.6161 613.0648 621.2842 671.2781 701.2480 701.9556 724.1503 749.8314 787.7093 811.0098 820.9136 868.2961 909.9697 912.7729 920.1187 951.0825 1024.1322 1175.7949 1200.0775 1282.6109 1297.4395 1299.6090 1312.5655 1361.3936 1409.3287 1441.2465 1448.1063 1449.1985 1453.0064 1459.8806 1465.2069 1470.2793 1584.6199 1606.4212 2982.2276 2986.8229 2987.3659 3083.2165 3085.9688 3087.6504 3088.5413 3099.6195 3100.4604 3171.5362 3.7739 4.9497 4.2768 1.6732 2.4620 5.1839 1.0377 2.8555 1.0509 2.9920 2.9510 4.0950 3.9924 18.0535 12.8919 7.8226 6.2238 6.8708 10.5685 14.9042 13.6083 4.9795 4.2232 6.1726 9.6960 9.5626 3.1723 3.1286 7.7957 1.1718 8.0609 1.3828 1.3740 1.3697 1.5060 1.4994 1.7678 5.8313 10.3705 5.4377 1.8577 5.8730 1.1985 1.2018 1.1914 11.5329 6.9068 1.0530 1.0803 1.0543 1.0696 1.0480 1.1401 3.7570 9.4307 10.7485 1.0347 1.0343 1.0342 1.0975 1.0988 1.0982 1.0977 1.0988 1.0983 1.0916 0.0029 0.0124 0.0280 0.0161 0.0283 0.0629 0.0129 0.0499 0.0201 0.0612 0.0615 0.1218 0.1342 0.6920 0.5424 0.3991 0.3377 0.4725 0.9153 1.7319 1.8827 0.8943 0.9066 1.3669 2.2051 2.5388 0.9191 0.9083 2.4086 0.3882 2.9469 0.5359 0.5455 0.6084 0.7347 0.7360 0.8818 3.1078 6.4086 4.4292 1.5764 5.6925 1.1886 1.1960 1.2094 12.5938 8.0826 1.2887 1.3348 1.3046 1.3305 1.3160 1.4421 4.7850 13.9523 16.3425 5.4219 5.4367 5.4381 6.1468 6.1652 6.1684 6.1696 6.2198 6.2204 6.4691 0.0192 0.0410 0.1923 0.4128 0.3426 0.6911 0.0347 0.1478 0.0018 0.4242 0.1845 0.7729 4.7537 0.0146 0.3834 11.1796 1.5134 7.8327 2.6032 0.7877 3.1444 4.3914 13.6379 2.0779 0.7238 10.3220 9.7325 9.3332 1.1965 0.0002 32.2451 15.9888 28.4022 10.5869 81.9399 62.9666 137.8507 170.5526 92.2793 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