Gaussian 09 GINC-KIMIK2121 CBGUSER 000143520 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.3652999999998 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13004.inp" -scrdir="/scratch/" chk=000143520.chk nprocshared=8 mem=21GB #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 000143520 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 32 28 12 12 12 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 31.9720718 31.9720718 27.9769284 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 3 7 4 5 8 10 9 11 7 18 19 20 21 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 2.1458 1.8279 2.1454 1.8279 1.8501 1.8503 1.3949 1.3949 1.4441 1.4442 1.5289 1.0963 1.0946 1.0961 1.0945 1.3947 1.0873 1.3949 1.09 1.3948 1.0872 1.3948 1.09 1.3949 1.0862 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 8 3 3 9 1 1 1 7 7 18 2 2 2 6 6 20 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 2 4 5 4 5 5 8 10 10 9 11 11 7 18 19 18 19 19 6 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 98.3225 98.3258 98.3542 113.0146 112.7699 112.8793 113.1205 106.7785 119.9511 120.0526 119.9963 123.1842 123.2779 113.538 110.905 108.9089 108.5457 110.8342 110.1148 107.435 110.913 108.9124 108.5397 110.8388 110.1126 107.4263 119.9981 121.9449 118.0549 123.2267 119.1836 117.5888 119.9974 121.9229 118.0777 123.2271 119.1598 117.6123 120.0104 120.0217 119.9677 120.0104 120.0165 119.973 120.0083 120.0163 119.9753 120.0095 120.0212 119.9693 119.9894 120.0064 120.0041 119.9883 120.006 120.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 6 3 3 3 7 7 7 3 3 3 1 1 2 2 5 5 1 1 2 2 4 4 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 1 1 1 18 18 18 19 19 19 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 4 5 7 18 19 1 4 5 6 20 21 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 2 20 21 2 20 21 2 20 21 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 -11.9093 107.3868 -131.3854 39.6134 -82.6144 160.7072 -11.9197 -131.3177 107.2924 39.6267 -82.6143 160.719 -145.4384 34.5523 -34.915 145.0756 90.0014 -90.0079 -34.7189 145.2838 -145.2397 34.763 89.9909 -90.0065 179.9826 -0.5631 -0.0081 179.4462 -179.9795 0.5414 0.0111 -179.4679 179.9798 -0.3785 -0.0226 179.6191 -179.9825 0.3609 0.0199 -179.6367 -55.3515 65.7608 -175.512 65.7478 -173.1399 -54.4126 -175.5157 -54.4034 64.3238 0.0051 179.8636 -179.4702 0.3883 0.0163 179.9141 -179.6308 0.2671 -0.0111 -179.8729 179.4877 -0.3741 -0.0108 -179.9124 179.6507 -0.2509 -0.0051 179.9338 -179.8637 0.0753 -0.0051 179.9551 -179.903 0.0572 0.0081 -179.9308 179.87 -0.0689 0.0025 -179.9578 179.9041 -0.0561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 10153 NPrTT= 49224 LenC2= 9090 LenP2D= 27796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.01D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 159 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00454 0.00527 0.00630 0.01359 0.01547 0.01832 0.01941 0.02049 0.02107 0.02126 0.02135 0.02148 0.02156 0.02157 0.02162 0.02172 0.02184 0.02258 0.02288 0.02427 0.03000 0.03878 0.04025 0.05513 0.05638 0.06483 0.07232 0.07780 0.08889 0.09413 0.10713 0.11448 0.13014 0.13643 0.15697 0.15925 0.15975 0.15994 0.16000 0.16005 0.16019 0.16033 0.16243 0.16300 0.16638 0.17489 0.18721 0.19516 0.21643 0.21920 0.22018 0.22084 0.22129 0.22229 0.22505 0.23147 0.23792 0.24103 0.24501 0.28478 0.33962 0.34102 0.34292 0.34320 0.34812 0.35022 0.35114 0.35167 0.35253 0.35262 0.35269 0.35272 0.35320 0.35468 0.38416 0.40090 0.41918 0.42299 0.43348 0.45074 0.45772 0.46045 0.46505 0.46905 0.48745 0.70343 RFO step: Lambda=-1.59075971D-08. 1 2 0.00062028 0.00000016 0.00000026 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4.31331 3.60126 4.31076 3.60142 3.58992 3.59056 2.68537 2.68963 2.68521 2.69013 2.89191 2.08199 2.08688 2.08219 2.08686 2.67069 2.07238 2.67067 2.07230 2.66987 2.07314 2.66975 2.07322 2.67238 2.07105 2.67235 2.07103 2.67280 2.07084 2.67290 2.07086 2.07121 2.07121 1.66974 1.66737 1.71398 2.01212 1.88514 1.88591 2.00883 1.94926 2.11720 2.09421 2.07130 2.11683 2.09485 2.07092 1.94926 1.88984 1.82658 1.94379 1.93499 1.91537 1.94898 1.89007 1.82701 1.94330 1.93546 1.91505 2.10568 2.08505 2.09243 2.10588 2.08492 2.09236 2.10617 2.09629 2.08072 2.10637 2.09634 2.08047 2.09707 2.09050 2.09561 2.09720 2.09059 2.09540 2.09591 2.09086 2.09642 2.09591 2.09068 2.09660 2.09023 2.09673 2.09623 2.09006 2.09700 2.09612 -0.20417 1.79393 -2.29568 0.73805 -1.40836 2.83267 -0.22179 -2.31722 1.77419 0.75183 -1.39394 2.84713 -1.56249 1.54536 0.33401 -2.84131 2.56052 -0.61481 0.32082 -2.85775 -1.57357 1.53104 2.55100 -0.62757 3.11149 -0.03712 0.00320 3.13778 -3.10661 0.03060 0.00213 3.13934 3.10786 -0.04016 0.00275 3.13792 -3.10260 0.03330 0.00299 3.13888 -1.07104 1.04411 -3.10138 1.04435 -3.12369 -0.98600 -3.10073 -0.98558 1.15211 -0.00589 3.13610 -3.14043 0.00156 -0.00611 3.13613 -3.14125 0.00099 -0.00479 3.13720 3.14115 -0.00005 -0.00538 3.13631 -3.14132 0.00037 0.00320 -3.13880 -3.13879 0.00240 0.00370 -3.13819 -3.13855 0.00275 0.00211 -3.13908 -3.13988 0.00211 0.00201 -3.13929 -3.13969 0.00220 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00010 0.00004 0.00001 0.00010 -0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00037 -0.00024 -0.00024 0.00028 -0.00013 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 -0.00027 -0.00037 0.00014 0.00014 0.00012 0.00012 -0.00022 -0.00006 -0.00006 -0.00004 -0.00009 0.00004 -0.00002 0.00009 0.00004 0.00019 0.00013 -0.00041 -0.00031 -0.00041 -0.00032 -0.00021 -0.00011 -0.00005 -0.00010 0.00001 -0.00005 0.00001 0.00008 -0.00005 0.00003 0.00011 0.00015 0.00002 0.00005 -0.00008 -0.00012 0.00002 -0.00003 -0.00003 -0.00008 -0.00004 -0.00004 -0.00008 -0.00004 -0.00003 -0.00007 -0.00003 0.00001 0.00007 0.00007 0.00012 -0.00003 0.00000 -0.00006 -0.00004 0.00007 0.00008 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 -0.00006 -0.00005 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00008 0.00001 -0.00008 0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00006 -0.00001 -0.00005 0.00009 -0.00005 -0.00006 0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00016 -0.00019 0.00006 0.00006 0.00009 0.00010 0.00007 0.00010 -0.00009 -0.00011 -0.00009 0.00009 0.00015 0.00005 0.00010 0.00010 0.00015 -0.00051 -0.00042 -0.00051 -0.00042 -0.00048 -0.00038 0.00007 0.00008 0.00001 0.00002 -0.00004 -0.00013 0.00001 -0.00008 0.00007 0.00023 -0.00003 0.00013 -0.00017 0.00001 -0.00008 0.00010 0.00002 0.00006 0.00004 0.00004 0.00008 0.00006 0.00002 0.00006 0.00004 0.00000 -0.00004 -0.00001 -0.00005 0.00011 0.00005 -0.00005 -0.00011 -0.00005 -0.00003 0.00004 0.00005 0.00011 0.00004 -0.00007 -0.00014 -0.00003 0.00001 0.00001 0.00005 -0.00009 -0.00005 -0.00002 0.00001 0.00006 0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00004 0.00000 -0.00004 -0.00005 -0.00009 -0.00004 0.00003 0.00006 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00003 0.00043 -0.00025 -0.00028 0.00037 -0.00018 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00024 -0.00043 -0.00056 0.00021 0.00020 0.00021 0.00021 -0.00015 0.00005 -0.00015 -0.00015 -0.00017 0.00013 0.00013 0.00014 0.00014 0.00028 0.00028 -0.00092 -0.00073 -0.00093 -0.00073 -0.00069 -0.00049 0.00002 -0.00003 0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00005 0.00018 0.00037 -0.00001 0.00018 -0.00025 -0.00012 -0.00006 0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00005 0.00007 0.00008 0.00005 -0.00011 -0.00015 0.00002 0.00005 0.00003 0.00006 0.00006 0.00003 -0.00007 -0.00010 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 -0.00005 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00004 0.00001 4.31327 3.60121 4.31067 3.60138 3.58995 3.59062 2.68536 2.68966 2.68522 2.69011 2.89194 2.08199 2.08688 2.08218 2.08685 2.67070 2.07237 2.67068 2.07228 2.66986 2.07314 2.66974 2.07322 2.67237 2.07105 2.67234 2.07103 2.67282 2.07084 2.67290 2.07086 2.07121 2.07121 1.66973 1.66745 1.71396 2.01255 1.88489 1.88563 2.00921 1.94908 2.11724 2.09418 2.07129 2.11681 2.09487 2.07094 1.94923 1.88986 1.82658 1.94380 1.93500 1.91535 1.94894 1.89009 1.82701 1.94331 1.93546 1.91507 2.10569 2.08504 2.09244 2.10586 2.08495 2.09236 2.10617 2.09627 2.08074 2.10637 2.09633 2.08046 2.09707 2.09050 2.09561 2.09721 2.09057 2.09540 2.09591 2.09087 2.09640 2.09590 2.09068 2.09661 2.09022 2.09674 2.09622 2.09007 2.09701 2.09611 -0.20441 1.79350 -2.29624 0.73826 -1.40816 2.83288 -0.22158 -2.31737 1.77423 0.75168 -1.39409 2.84696 -1.56236 1.54550 0.33415 -2.84117 2.56080 -0.61452 0.31990 -2.85848 -1.57450 1.53031 2.55031 -0.62806 3.11152 -0.03714 0.00323 3.13775 -3.10665 0.03055 0.00209 3.13929 3.10804 -0.03978 0.00273 3.13810 -3.10284 0.03318 0.00293 3.13895 -1.07105 1.04410 -3.10138 1.04435 -3.12369 -0.98598 -3.10073 -0.98559 1.15212 -0.00588 3.13613 -3.14038 0.00163 -0.00602 3.13618 -3.14136 0.00084 -0.00477 3.13725 3.14118 0.00002 -0.00532 3.13634 -3.14139 0.00027 0.00317 -3.13879 -3.13883 0.00239 0.00361 -3.13824 -3.13859 0.00274 0.00212 -3.13910 -3.13990 0.00206 0.00202 -3.13931 -3.13964 0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002237 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.905731e-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 R33 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 3 7 4 5 8 10 9 11 7 18 19 20 21 12 22 13 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 2.2825 1.9057 2.2812 1.9058 1.8997 1.9 1.421 1.4233 1.421 1.4236 1.5303 1.1017 1.1043 1.1018 1.1043 1.4133 1.0967 1.4133 1.0966 1.4128 1.0971 1.4128 1.0971 1.4142 1.096 1.4141 1.0959 1.4144 1.0958 1.4144 1.0959 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 8 3 3 9 1 1 1 7 7 18 2 2 2 6 6 20 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 2 4 5 4 5 5 8 10 10 9 11 11 7 18 19 18 19 19 6 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 95.6693 95.5333 98.204 115.2859 108.0107 108.0547 115.0976 111.6845 121.3064 119.9894 118.6767 121.2856 120.0261 118.6552 111.6842 108.2798 104.6555 111.371 110.8667 109.7425 111.6682 108.2933 104.6797 111.3431 110.8937 109.7245 120.6467 119.4646 119.8875 120.6583 119.4573 119.8834 120.6746 120.1087 119.2162 120.686 120.1112 119.202 120.1532 119.7771 120.0697 120.1606 119.7819 120.0575 120.0865 119.7973 120.1161 120.0867 119.7871 120.1262 119.7611 120.1337 120.1052 119.7519 120.1495 120.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 6 3 3 3 7 7 7 3 3 3 1 1 2 2 5 5 1 1 2 2 4 4 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 1 1 1 18 18 18 19 19 19 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 4 5 7 18 19 1 4 5 6 20 21 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 2 20 21 2 20 21 2 20 21 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 -11.6981 102.7844 -131.5331 42.2871 -80.6929 162.3003 -12.7078 -132.7672 101.6535 43.0768 -79.867 163.1286 -89.5243 88.5429 19.1375 -162.7953 146.707 -35.2258 18.3816 -163.737 -90.1591 87.7223 146.1615 -35.9571 178.2754 -2.1268 0.1835 179.7813 -177.9958 1.7531 0.1219 179.8708 178.0671 -2.3007 0.1574 179.7895 -177.7656 1.9078 0.1712 179.8446 -61.3658 59.8233 -177.6959 59.8368 -178.9741 -56.4934 -177.6588 -56.4697 66.011 -0.3373 179.6852 -179.9334 0.0891 -0.3498 179.6872 -179.9804 0.0566 -0.2745 179.7483 179.9744 -0.0028 -0.3082 179.6976 -179.9846 0.0212 0.1831 -179.84 -179.8395 0.1374 0.2118 -179.8051 -179.8254 0.1578 0.1207 -179.8562 -179.9021 0.1209 0.115 -179.8682 -179.8908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.3652999999998 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.247314 0.000000 2.145785 2.145437 0.000000 3.336401 3.333514 1.850120 0.000000 3.331855 3.338262 1.850292 2.970342 0.000000 1.827909 2.770127 3.013487 4.222761 4.476271 0.000000 2.770034 1.827863 3.013252 4.476684 4.223155 1.528878 0.000000 4.555715 3.588722 2.818829 1.394941 3.753647 5.097927 5.079300 0.000000 3.673343 4.626489 2.904131 3.831047 1.444105 5.161102 5.169686 4.814872 0.000000 3.592551 4.552148 2.820225 1.394931 3.755064 4.769270 5.386744 2.416055 4.165903 0.000000 4.621978 3.685519 2.905453 3.832482 1.444180 5.468782 4.851377 4.165952 2.415957 4.816750 0.000000 5.670037 4.924722 4.122802 2.415917 4.963146 6.249525 6.366367 1.394748 5.862186 2.789662 5.341756 0.000000 5.012085 5.750828 4.212955 5.048102 2.497723 6.451914 6.329247 5.878213 1.394869 5.359313 2.789603 6.845504 0.000000 4.929747 5.665326 4.123826 2.415970 4.964306 5.984512 6.614281 2.789683 5.342141 1.394826 5.863516 2.415856 6.405583 0.000000 5.743610 5.025017 4.213804 5.049111 2.497723 6.700516 6.072015 5.359583 2.789612 5.879385 1.394788 6.405421 2.415756 6.846329 0.000000 5.824558 5.819217 4.639960 2.789840 5.469159 6.631126 7.036182 2.416019 6.086438 2.416035 6.086766 1.394885 7.078258 1.394854 7.078453 0.000000 5.905088 5.915838 4.734066 5.558134 2.883774 7.124532 6.718126 6.109492 2.416024 6.109778 2.416031 7.084800 1.394769 7.085143 1.394870 7.525471 0.000000 2.416984 3.023119 3.352049 4.111574 5.054346 1.096263 2.175198 4.850315 5.827136 4.586013 6.039667 5.853984 7.174623 5.636980 7.348214 6.196482 7.842036 0.000000 2.410833 3.743409 3.990916 5.241527 5.284227 1.094584 2.164858 6.174508 5.790171 5.657137 6.299099 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22742 0.97681 1.00910 1.05202 0.88871 1.80883 1.79102 1.79845 0.20912 0.21148 0.21098 0.83413 0.61335 0.69854 0.89211 0.39107 0.69553 0.74100 1.22742 0.97681 1.00911 1.05215 0.88849 1.80932 1.79049 1.79848 0.20906 0.21155 0.21098 0.84029 0.60687 0.69885 0.90874 0.37457 0.69582 0.74960 1.22045 0.89729 1.08158 0.82249 0.57186 1.97883 1.97672 1.96991 0.00747 0.00685 0.00991 0.50058 0.49949 0.42719 0.30169 0.16260 0.29787 1.17431 0.81399 0.73387 0.56316 0.88091 0.84262 0.91933 0.07842 0.09782 -0.08686 1.17442 0.81402 0.73339 0.61669 0.88175 0.81564 0.89427 0.05034 0.11780 -0.05790 1.17430 0.81422 0.72040 0.74690 0.94697 0.85523 0.86270 0.22077 0.18777 0.12092 1.17430 0.81421 0.72048 0.74694 0.95142 0.85126 0.86228 0.23131 0.17689 0.12072 1.17437 0.81401 0.75515 0.52543 0.86015 0.82531 0.94223 0.08929 0.13293 0.16671 1.17442 0.81403 0.75606 0.54220 0.86507 0.80386 0.92994 0.06922 0.15334 0.17093 1.17437 0.81401 0.75535 0.52580 0.85857 0.82442 0.94390 0.08468 0.12917 0.17552 1.17442 0.81403 0.75619 0.54291 0.86362 0.80315 0.93145 0.06540 0.15063 0.18002 1.17438 0.81408 0.75591 0.50893 0.86127 0.82252 0.94055 0.10842 0.15451 0.09930 1.17438 0.81410 0.75559 0.50675 0.87366 0.81302 0.94033 0.09181 0.17149 0.09150 1.17438 0.81409 0.75605 0.50833 0.86159 0.82242 0.94031 0.10901 0.15511 0.09685 1.17438 0.81411 0.75569 0.50627 0.87394 0.81305 0.94001 0.09251 0.17229 0.08877 1.17439 0.81411 0.75703 0.52114 0.87117 0.82878 0.92204 0.18540 0.20307 -0.03914 1.17439 0.81411 0.75731 0.52794 0.88417 0.81167 0.92347 0.17625 0.20813 -0.04312 0.51032 0.19947 0.51110 0.20895 0.51029 0.19891 0.51108 0.20922 0.52126 0.24122 0.52114 0.25219 0.52041 0.23582 0.52040 0.24725 0.52058 0.24558 0.51996 0.24647 0.52058 0.24544 0.51992 0.24650 0.52054 0.24388 0.52072 0.24454 0.0915 -0.1541 0.0020 0.1792 -115.1387 -108.9363 -119.2144 -0.4697 -0.4847 -0.0047 -0.7089 5.4935 -4.7846 -0.4697 -0.4847 -0.0047 -13.0568 45.9150 -0.0517 4.9867 97.0600 -0.2984 -3.2698 74.1077 0.1958 2.7581 -3277.6734 -2506.2586 -1083.1876 1.3499 0.6148 11.0859 -0.6029 6.8102 0.4990 -935.6332 -686.2729 -675.6881 0.7420 -7.2472 7.0981 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 0 260.3652999999998 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449563 0.000000 2.282505 2.281154 0.000000 3.538769 3.390967 1.899703 0.000000 3.391439 3.534219 1.900043 3.144271 0.000000 1.905704 2.850908 3.114632 4.331411 4.556122 0.000000 2.851098 1.905790 3.110319 4.564899 4.309977 1.530333 0.000000 4.329648 3.520236 2.904079 1.421039 4.396782 4.601384 4.799031 0.000000 3.516218 4.330797 2.904026 4.393925 1.420950 4.781951 4.577792 5.663501 0.000000 4.302256 4.726653 2.887490 1.423292 3.472489 5.473627 5.830198 2.446677 4.648421 0.000000 4.730477 4.289556 2.888536 3.478168 1.423558 5.822711 5.446689 4.657215 2.446557 3.504060 0.000000 5.546365 4.890739 4.224438 2.462543 5.545380 5.877857 6.171311 1.413268 6.845747 2.824626 5.595030 0.000000 4.887664 5.543737 4.224525 5.544293 2.462600 6.150356 5.847163 6.847824 1.413259 5.587583 2.824445 7.950116 0.000000 5.522554 5.820390 4.213142 2.464470 4.846713 6.580964 7.002457 2.826155 6.033520 1.412836 4.682109 2.446641 6.895557 0.000000 5.823355 5.508909 4.213969 4.852216 2.464783 6.989341 6.547432 6.042683 2.826124 4.682172 1.412770 6.903732 2.446560 5.754017 0.000000 6.055349 5.890502 4.747164 2.847995 5.733380 6.756258 7.150174 2.450514 7.005397 2.449514 5.609170 1.414162 7.974145 1.414386 6.782953 0.000000 5.890724 6.046311 4.747746 5.735941 2.848339 7.131422 6.721217 7.011541 2.450585 5.605667 2.449504 7.978767 1.414147 6.778975 1.414439 7.881177 0.000000 2.482469 3.051103 3.408688 4.156557 5.116213 1.101743 2.187362 4.117279 5.565626 5.349283 6.269337 5.272302 6.967191 6.279290 7.540532 6.249679 7.844069 0.000000 2.432319 3.841476 4.090851 5.357882 5.344290 1.104330 2.182980 5.655845 5.322812 6.418470 6.683498 6.890288 6.625422 7.526296 7.760118 7.735328 7.738093 1.804262 0.000000 3.050883 2.482809 3.394514 5.111693 4.118697 2.187093 1.101847 5.571724 4.078653 6.260073 5.302517 6.975625 5.224080 7.536247 6.224073 7.847290 6.193899 3.107021 2.520395 0.000000 3.841788 2.432741 4.089701 5.360883 5.336769 2.183310 1.104317 5.351227 5.630191 6.698930 6.390841 6.660106 6.855022 7.783663 7.489472 7.769828 7.695307 2.521319 2.575754 1.804137 0.000000 4.303437 2.892780 3.022745 2.180620 4.694567 4.112725 4.155286 1.096655 5.892940 3.441422 5.090414 2.178203 7.139380 3.922805 6.492297 3.442953 7.398015 3.543540 5.173018 5.038123 4.534560 0.000000 2.883902 4.311647 3.022315 4.688837 2.180429 4.136483 4.096722 5.889436 1.096616 5.079512 3.441320 7.133732 2.178120 6.480760 3.922735 7.388770 3.442933 5.026324 4.503686 3.518942 5.154654 6.015348 0.000000 4.261153 5.115134 3.005205 2.189946 3.030297 5.711764 6.072095 3.445763 4.025364 1.097061 3.041819 3.921616 4.817002 2.170886 4.035994 3.437984 4.825600 5.776122 6.574418 6.324110 7.040446 4.354999 4.525325 0.000000 5.121446 4.244387 3.006686 3.040422 2.190248 6.070413 5.687977 4.038297 3.445743 3.047640 1.097101 4.829250 3.921474 4.041799 2.170705 4.834584 3.437922 6.340555 7.032811 5.732801 6.551035 4.538946 4.355039 2.861016 0.000000 6.308732 5.365489 5.080328 3.452250 6.501729 6.372066 6.628092 2.176432 7.805741 3.920567 6.553775 1.095950 8.937258 3.440990 7.868199 2.180384 8.968096 5.635533 7.361158 7.522393 6.957601 2.504008 8.055588 5.017562 5.747525 0.000000 5.360375 6.309038 5.080268 6.499291 3.452285 6.603731 6.341961 7.806280 2.176469 6.544932 3.920378 8.935475 1.095942 7.858225 3.440856 8.961530 2.180233 7.508687 6.917466 5.590399 7.324924 8.059934 2.503988 5.734396 5.017411 9.922710 0.000000 6.269488 6.818093 5.063042 3.454309 5.419258 7.493171 7.961042 3.921987 6.506286 2.176172 5.127177 3.441168 7.214494 1.095842 6.004970 2.180995 6.997668 7.239364 8.393468 8.428083 8.788498 5.018640 7.005603 2.492887 4.542507 4.348836 8.142574 0.000000 6.822343 6.252196 5.063854 5.426858 3.454542 7.948865 7.457700 6.517891 3.921964 5.130333 2.176010 7.225944 3.441190 6.008542 1.095852 7.005325 2.181159 8.434786 8.766139 7.181234 8.354094 7.019032 5.018578 4.539864 2.492438 8.155941 4.348824 6.156965 0.000000 7.091013 6.924369 5.843136 3.944030 6.785379 7.766310 8.191554 3.443911 8.053368 3.442904 6.575672 2.181142 8.975178 2.181038 7.679759 1.096036 8.813663 7.194590 8.725632 8.918760 8.767164 4.348172 8.453865 4.341394 5.756235 2.513523 9.964209 2.513990 7.807156 0.000000 6.924562 7.081003 5.843699 6.788363 3.944374 8.170686 7.728537 8.060107 3.444062 6.572768 3.442840 8.980569 2.181298 7.676320 2.181015 8.814333 1.096035 8.913752 8.732055 7.135762 8.681292 8.463717 4.348250 5.747993 4.341216 9.971707 2.513564 7.799822 2.514105 9.704839 0.000000 0.3860750 0.3106108 0.2095521 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= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 49224 LenC2= 9007 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.04D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 213 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1626.15752395901 -1626.23536230250 -0.077838343486 -1626.43127730200 -0.195914999503 -1626.42408438438 0.007192917617 -1626.45076251479 -0.026678130404 -1626.45738940906 -0.006626894269 -1626.45746412715 -0.000074718094 -1626.45747237289 -0.000008245742 -1626.45767408367 -0.000201710778 -1626.45767383445 0.000000249222 -1626.45767477807 -0.000000943623 -1626.45767509025 -0.000000312175 -1626.45767510301 -0.000000012768 -1626.45767510351 -0.000000000492 -1626.45767510375 -0.000000000241 -1626.45767510377 -0.000000000025 -1626.45767510372 0.000000000047 -1626.45767510 17 1.621499831834e+03 -6.848901394310e+03 2.095114407619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60132622e-02 -6.06236930e-02 7.82565666e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 6 6 6 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 -0.008077111 -0.000390345 -0.048246222 0.007495006 0.000175727 0.048137835 -0.003809974 0.020786659 -0.000174625 -0.003784239 -0.013319276 0.001914800 -0.048576717 0.023308600 -0.002258397 0.006806371 -0.016099626 0.013366102 -0.005563350 -0.016394215 -0.013283461 0.001965105 0.003940413 0.011993052 0.023657322 -0.014266000 0.005556653 0.001493965 0.003467621 -0.012351430 0.024421040 -0.014843282 -0.004761569 0.004635836 0.004633575 0.010240973 -0.001564336 0.001797753 -0.004233761 0.004525746 0.004671179 -0.009611731 -0.001573728 0.001983358 0.003690144 0.010036912 0.007711078 0.000033189 -0.011151515 0.007370930 0.000016924 0.004380970 0.000862520 0.002698454 -0.003843804 -0.002123285 -0.005855912 -0.004504999 0.000662830 -0.002723222 0.003990333 -0.001860407 0.005899123 -0.003493645 -0.004614653 0.004722925 0.002600776 -0.003393003 -0.005032167 -0.003439498 -0.005004544 -0.004338030 0.002585246 -0.003692305 0.004652886 0.002571988 0.002009729 0.005852225 -0.001982304 0.001287724 -0.006094086 0.002612428 0.002021870 -0.005864104 -0.001986825 0.001283800 0.006052008 0.005535549 0.004179143 0.000057697 -0.005962547 0.003846429 -0.000056271 0.048576717 0.011611702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1626.48644113684 -1626.48648404993 -0.000042913091 -1626.48648414686 -0.000000096927 -1626.48648422730 -0.000000080444 -1626.48648428405 -0.000000056751 -1626.48648428588 -0.000000001831 -1626.48648428615 -0.000000000263 -1626.48648428616 -0.000000000008 -1626.48648428614 0.000000000015 -1626.48648429 9 1.620338382821e+03 -6.784779945189e+03 2.063750831416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97809 1.00850 1.05959 0.90408 1.80880 1.79028 1.79590 0.20984 0.21219 0.21204 0.82419 0.59314 0.65522 0.93773 0.44388 0.67953 0.74106 1.22733 0.97809 1.00850 1.05960 0.90440 1.80914 1.78991 1.79593 0.20981 0.21222 0.21203 0.82825 0.58875 0.65573 0.94838 0.43180 0.68006 0.74964 1.22040 0.89826 1.08207 0.81512 0.52180 1.97713 1.97333 1.96911 0.00862 0.00933 0.01144 0.47869 0.44408 0.38919 0.27288 0.22167 0.27550 1.17440 0.81403 0.73084 0.62560 0.89753 0.87895 0.81954 0.09135 -0.03557 0.11322 1.17440 0.81403 0.73089 0.62491 0.90234 0.87251 0.82089 0.09055 -0.03093 0.11000 1.17439 0.81423 0.72065 0.75055 0.93358 0.83453 0.85214 0.21590 0.18934 0.11570 1.17439 0.81423 0.72058 0.75101 0.93631 0.83148 0.85244 0.22029 0.18478 0.11610 1.17443 0.81403 0.75643 0.55205 0.87576 0.90551 0.81510 -0.00082 0.20420 0.19755 1.17443 0.81403 0.75644 0.55164 0.88124 0.89794 0.81727 -0.00985 0.21362 0.19705 1.17442 0.81401 0.75439 0.55870 0.90530 0.87438 0.81943 0.12364 0.06326 0.22068 1.17442 0.81401 0.75436 0.55878 0.90825 0.86933 0.82148 0.10371 0.08315 0.22004 1.17442 0.81413 0.75583 0.52382 0.89967 0.87847 0.82381 0.13616 0.02770 0.19268 1.17442 0.81413 0.75583 0.52381 0.90309 0.87314 0.82573 0.12138 0.04423 0.19093 1.17442 0.81413 0.75535 0.52639 0.88386 0.89766 0.82178 0.00718 0.18176 0.17391 1.17442 0.81413 0.75533 0.52651 0.88862 0.89097 0.82372 0.00418 0.18632 0.17239 1.17444 0.81415 0.75735 0.53942 0.90099 0.88542 0.80968 0.13012 0.08548 0.13290 1.17444 0.81415 0.75733 0.53945 0.90777 0.87683 0.81151 0.13487 0.08377 0.12999 0.50792 0.21160 0.50732 0.22551 0.50787 0.21168 0.50732 0.22535 0.51265 0.23113 0.51260 0.23072 0.51586 0.23415 0.51588 0.23461 0.51560 0.25428 0.51561 0.25434 0.51572 0.25307 0.51572 0.25309 0.51569 0.25300 0.51570 0.25302 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 S S Si C C C 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 -0.081384 -0.080993 0.681749 -0.109900 -0.109610 -0.601009 -0.601600 -0.294246 -0.293809 -0.308209 -0.307527 -0.226702 -0.226686 -0.236421 -0.236596 -0.229954 -0.230097 0.280483 0.267175 0.280444 0.267328 0.256218 0.256677 0.249993 0.249506 0.230125 0.230048 0.231218 0.231188 0.231310 0.231281 0.00000 -1.53877995e-02 1.82878272e-01 4.28536389e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0391 0.4648 0.0109 0.4666 -109.7604 -103.7075 -130.7754 -0.1047 6.5135 0.2426 4.9874 11.0402 -16.0277 -0.1047 6.5135 0.2426 -8.1493 78.3605 0.2427 2.4052 75.9368 1.1069 -2.3665 56.4887 -0.5373 -11.0663 -3382.0464 -2666.1495 -961.2540 -15.1048 -54.2918 -15.5211 -14.0380 -230.4436 -9.6095 -1025.5200 -769.6148 -687.2343 6.4334 -115.3502 -4.1186 0 -1626.4864843 4.071E-9 8.677E-6 3.708011,8.2081551,-11.9161661,-0.0778632,4.8426644,0.180336 C01 [X(C14H14S2Si1)] -0.0153878 0.1828783 0.0042854 @ -0.000017769 -0.000020427 0.000016263 0.000016738 -0.000002999 -0.000010674 0.000002068 -0.000006974 -0.000001140 -0.000009632 0.000008001 0.000014278 0.000001016 0.000023365 0.000006913 0.000011279 0.000011857 0.000001134 -0.000002843 0.000006011 0.000024934 -0.000000191 -0.000000458 -0.000000300 0.000007065 -0.000022955 -0.000026677 0.000003257 0.000004815 -0.000003275 0.000003276 -0.000009270 -0.000002905 -0.000001244 0.000010780 -0.000005114 -0.000004230 -0.000001175 0.000007822 -0.000008166 -0.000003836 -0.000012012 -0.000006393 0.000003746 -0.000006399 0.000003919 0.000005734 -0.000000330 -0.000000070 -0.000008500 -0.000008615 0.000001851 -0.000001389 0.000009347 0.000004746 -0.000003720 0.000011853 0.000006693 -0.000000245 0.000010056 0.000005490 0.000004763 0.000011045 -0.000000322 0.000009663 0.000002020 -0.000003150 -0.000004133 0.000009719 -0.000000856 -0.000003647 -0.000005556 -0.000002249 0.000003618 -0.000006485 0.000000289 0.000009209 -0.000003195 -0.000000175 -0.000010398 -0.000001441 -0.000002862 0.000001166 -0.000007636 -0.000002216 -0.000002555 -0.000007301 -0.000003710 0.000005820 -0.000010078 -0.000001612 -0.000005868 -0.000006251 260.3652999999998 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000143520 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14S2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.3652999999998 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31224.inp" -scrdir="/scratch/" chk=000143520-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 000143520 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 32 28 12 12 12 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 31.9720718 31.9720718 27.9769284 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000319 0.000076 0.094675 0.031040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.358987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.2042275239 222 500 222 72 72 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 31 31 31 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 0 260.3652999999998 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449564 0.000000 2.282506 2.281154 0.000000 3.538769 3.390967 1.899703 0.000000 3.391439 3.534219 1.900043 3.144271 0.000000 1.905704 2.850909 3.114633 4.331410 4.556122 0.000000 2.851099 1.905791 3.110320 4.564899 4.309977 1.530333 0.000000 4.329648 3.520236 2.904079 1.421039 4.396782 4.601383 4.799031 0.000000 3.516218 4.330797 2.904026 4.393926 1.420951 4.781950 4.577792 5.663501 0.000000 4.302255 4.726653 2.887490 1.423292 3.472489 5.473626 5.830198 2.446677 4.648421 0.000000 4.730477 4.289555 2.888535 3.478168 1.423558 5.822711 5.446689 4.657214 2.446557 3.504060 0.000000 5.546366 4.890739 4.224439 2.462543 5.545380 5.877857 6.171312 1.413269 6.845748 2.824627 5.595030 0.000000 4.887664 5.543737 4.224524 5.544293 2.462600 6.150355 5.847162 6.847823 1.413259 5.587582 2.824445 7.950115 0.000000 5.522553 5.820390 4.213142 2.464471 4.846713 6.580964 7.002458 2.826155 6.033520 1.412837 4.682109 2.446641 6.895557 0.000000 5.823355 5.508909 4.213968 4.852217 2.464783 6.989340 6.547433 6.042683 2.826124 4.682172 1.412770 6.903732 2.446559 5.754018 0.000000 6.055349 5.890502 4.747164 2.847995 5.733380 6.756258 7.150175 2.450514 7.005397 2.449514 5.609170 1.414161 7.974145 1.414386 6.782953 0.000000 5.890724 6.046311 4.747745 5.735941 2.848339 7.131422 6.721217 7.011541 2.450585 5.605667 2.449505 7.978768 1.414147 6.778975 1.414439 7.881177 0.000000 2.482469 3.051103 3.408688 4.156556 5.116213 1.101742 2.187362 4.117278 5.565625 5.349283 6.269336 5.272303 6.967190 6.279290 7.540532 6.249679 7.844068 0.000000 2.432319 3.841476 4.090851 5.357882 5.344290 1.104330 2.182979 5.655844 5.322812 6.418470 6.683497 6.890288 6.625422 7.526296 7.760117 7.735328 7.738093 1.804262 0.000000 3.050883 2.482809 3.394514 5.111692 4.118697 2.187093 1.101847 5.571724 4.078653 6.260073 5.302517 6.975625 5.224079 7.536247 6.224072 7.847290 6.193898 3.107020 2.520395 0.000000 3.841789 2.432740 4.089701 5.360883 5.336769 2.183311 1.104317 5.351227 5.630191 6.698929 6.390840 6.660106 6.855021 7.783662 7.489471 7.769827 7.695306 2.521318 2.575754 1.804138 0.000000 4.303437 2.892780 3.022745 2.180619 4.694566 4.112724 4.155287 1.096655 5.892940 3.441422 5.090413 2.178204 7.139379 3.922805 6.492296 3.442953 7.398014 3.543539 5.173017 5.038123 4.534559 0.000000 2.883902 4.311647 3.022315 4.688836 2.180429 4.136483 4.096721 5.889435 1.096616 5.079511 3.441320 7.133732 2.178120 6.480760 3.922735 7.388769 3.442933 5.026324 4.503686 3.518942 5.154653 6.015347 0.000000 4.261152 5.115134 3.005205 2.189947 3.030297 5.711763 6.072095 3.445763 4.025364 1.097060 3.041819 3.921617 4.817002 2.170887 4.035993 3.437984 4.825600 5.776121 6.574417 6.324110 7.040446 4.354998 4.525324 0.000000 5.121445 4.244387 3.006684 3.040421 2.190247 6.070412 5.687977 4.038296 3.445743 3.047639 1.097101 4.829250 3.921473 4.041799 2.170705 4.834584 3.437922 6.340554 7.032810 5.732800 6.551034 4.538945 4.355038 2.861015 0.000000 6.308733 5.365489 5.080329 3.452250 6.501729 6.372066 6.628093 2.176433 7.805741 3.920568 6.553776 1.095950 8.937258 3.440990 7.868199 2.180384 8.968096 5.635533 7.361159 7.522394 6.957601 2.504009 8.055589 5.017563 5.747525 0.000000 5.360375 6.309038 5.080268 6.499291 3.452285 6.603731 6.341961 7.806279 2.176469 6.544931 3.920378 8.935475 1.095942 7.858225 3.440856 8.961530 2.180233 7.508687 6.917466 5.590399 7.324924 8.059934 2.503988 5.734395 5.017411 9.922710 0.000000 6.269487 6.818093 5.063042 3.454309 5.419258 7.493171 7.961043 3.921987 6.506286 2.176172 5.127177 3.441168 7.214494 1.095842 6.004970 2.180995 6.997668 7.239364 8.393468 8.428083 8.788498 5.018640 7.005603 2.492888 4.542507 4.348837 8.142574 0.000000 6.822342 6.252195 5.063853 5.426858 3.454541 7.948865 7.457700 6.517891 3.921963 5.130333 2.176010 7.225945 3.441189 6.008542 1.095851 7.005325 2.181158 8.434786 8.766138 7.181233 8.354093 7.019032 5.018578 4.539864 2.492439 8.155942 4.348823 6.156965 0.000000 7.091013 6.924369 5.843137 3.944031 6.785379 7.766309 8.191554 3.443911 8.053369 3.442904 6.575672 2.181142 8.975178 2.181038 7.679759 1.096036 8.813663 7.194590 8.725632 8.918760 8.767164 4.348173 8.453866 4.341395 5.756235 2.513523 9.964209 2.513990 7.807156 0.000000 6.924563 7.081003 5.843699 6.788364 3.944375 8.170686 7.728537 8.060107 3.444063 6.572768 3.442841 8.980569 2.181298 7.676321 2.181015 8.814333 1.096036 8.913752 8.732055 7.135762 8.681293 8.463717 4.348250 5.747993 4.341217 9.971708 2.513564 7.799822 2.514105 9.704840 0.000000 C14H14S2Si 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 0 260.3652999999998 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:31SSSiC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860750 0.3106108 0.2095522 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= 10153 NPrTT= 49224 LenC2= 9007 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.04D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1626.19886600320 -1626.25029489365 -0.051428890448 -1626.45284758922 -0.202552695573 -1626.45236061174 0.000486977485 -1626.47625069033 -0.023890078595 -1626.48614443626 -0.009893745924 -1626.48629424825 -0.000149811989 -1626.48630760995 -0.000013361706 -1626.48630987768 -0.000002267727 -1626.48642550766 -0.000115629979 -1626.48642596846 -0.000000460806 -1626.48642585304 0.000000115427 -1626.48642603489 -0.000000181855 -1626.48642604700 -0.000000012108 -1626.48642604715 -0.000000000148 -1626.48642604721 -0.000000000063 -1626.48642604717 0.000000000041 -1626.48642605 17 1.620338851364e+03 -6.784781169449e+03 2.063751664514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921859. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 4.44D+02 8.98D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 7.08D+01 1.83D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 4.53D-01 7.60D-02. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.36D-04 1.35D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.32D-08 1.36D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 5.25D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 1.40D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.264 0.260 238.443 -19.505 0.090 144.683 406.544 0.690 449.026 -70.866 0.299 305.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2048.400S 2017-07-19T11:19:09.000+02:00 -88.07312 -88.07302 -65.49134 -9.93954 -9.93941 -9.91477 -9.91475 -9.91471 -9.91468 -9.91272 -9.91266 -9.91214 -9.91203 -9.91184 -9.91172 -9.91144 -9.91133 -7.67429 -7.67418 -5.69686 -5.69676 -5.69277 -5.69265 -5.68423 -5.68412 -5.11080 -3.52363 -3.52131 -3.51878 -0.77997 -0.77745 -0.74900 -0.68585 -0.67970 -0.67919 -0.67531 -0.66131 -0.61585 -0.55353 -0.54848 -0.54773 -0.54042 -0.52936 -0.48412 -0.46626 -0.43547 -0.42398 -0.40796 -0.40690 -0.40358 -0.40347 -0.39784 -0.37869 -0.37754 -0.36029 -0.35896 -0.34196 -0.33339 -0.33011 -0.30932 -0.30870 -0.30626 -0.30523 -0.28104 -0.27568 -0.26090 -0.23609 -0.23292 -0.23112 -0.22970 -0.20580 -0.19938 -0.06759 -0.05933 -0.04753 -0.04048 -0.02215 -0.00382 0.00681 0.03467 0.05867 0.06121 0.08971 0.09915 0.10437 0.11145 0.11940 0.12348 0.12651 0.13010 0.13713 0.13775 0.15334 0.15354 0.15632 0.15858 0.16710 0.18685 0.19093 0.20282 0.21630 0.21763 0.23264 0.24805 0.25220 0.25880 0.26240 0.26626 0.27345 0.27614 0.27818 0.28440 0.29067 0.29354 0.30224 0.31650 0.32504 0.33759 0.34257 0.34564 0.35205 0.36238 0.36487 0.36647 0.36827 0.38493 0.38876 0.39063 0.40031 0.40156 0.40252 0.41212 0.41820 0.43007 0.43456 0.43537 0.44056 0.44453 0.44665 0.47317 0.47853 0.49901 0.50759 0.53035 0.54546 0.56769 0.57632 0.58402 0.60770 0.61265 0.62178 0.62476 0.64259 0.64305 0.65698 0.66367 0.66950 0.68460 0.69984 0.72128 0.73588 0.75187 0.77352 0.80342 0.82728 0.84525 0.84687 0.90118 0.90612 0.91665 0.91892 0.93842 0.96053 0.96269 0.97839 1.00644 1.01158 1.03645 1.05238 1.07233 1.08884 1.12075 1.12259 1.12574 1.17338 1.18380 1.22427 1.26155 1.27034 1.32883 1.33051 1.48112 1.48700 4.80464 5.06949 5.07137 5.15443 5.18170 5.19239 5.19986 5.23326 5.29870 5.60286 7.41859 7.44516 22.32861 22.33151 22.48600 22.53863 22.54245 22.55274 22.55315 22.60335 22.64239 22.64803 22.67075 22.67615 22.77096 22.77127 142.95443 191.64641 191.69128 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 S S Si C C C 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 -0.081537 -0.081239 0.682385 -0.109971 -0.109562 -0.600940 -0.601490 -0.294289 -0.293798 -0.308168 -0.307623 -0.226713 -0.226730 -0.236439 -0.236600 -0.229957 -0.230099 0.280419 0.267145 0.280381 0.267306 0.256207 0.256646 0.249957 0.249495 0.230125 0.230071 0.231225 0.231193 0.231313 0.231285 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 15 16 17 S S Si C C C C C C C C C C C C C C -0.081537 -0.081239 0.682385 -0.109971 -0.109562 -0.053375 -0.053803 -0.038081 -0.037152 -0.058211 -0.058128 0.003412 0.003341 -0.005214 -0.005407 0.001356 0.001186 0.00000 6.34293432e-03 -1.83818725e-01 5.65255782e-03 2.35263936e+02 2.60313032e-01 2.38443009e+02 -1.95054514e+01 9.02982972e-02 1.44683289e+02 -19.1704 -12.0986 -9.8619 -0.0026 -0.0019 0.0014 7.2852 37.6098 40.7740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.8401 37.2630 40.5294 52.9571 70.8152 82.0812 126.2337 181.0045 195.4997 202.5315 235.5381 245.7773 250.3106 321.7203 389.5294 392.7242 395.5447 421.5842 448.7260 465.1872 496.1392 504.0685 600.8279 614.0940 614.7952 620.9339 680.6866 700.8354 701.3429 703.8579 748.9542 750.2489 850.8644 860.2401 865.0478 930.9499 931.9447 935.8214 983.6756 985.9862 986.1917 986.6130 1002.7079 1002.9384 1018.9337 1022.0650 1023.5175 1074.8502 1078.1222 1092.0098 1101.1051 1110.3682 1157.3124 1174.6507 1174.6901 1195.4488 1197.4327 1260.2776 1285.6362 1307.1771 1311.7677 1367.4793 1369.2987 1418.9325 1421.3616 1425.1080 1430.4517 1467.6159 1468.8037 1576.4673 1577.9621 1595.5800 1595.8962 3020.6090 3029.7023 3096.1856 3113.4535 3117.5488 3118.8037 3121.2976 3121.8774 3133.0917 3133.6909 3145.2937 3145.5721 3161.5645 3161.9857 3.7841 4.1543 3.7033 5.2211 6.0621 8.3489 8.0318 4.7326 5.3009 7.0128 2.2173 6.5940 4.9113 17.2772 3.0746 3.8489 2.8132 5.1033 4.4819 7.3904 5.4994 8.0548 5.9692 6.4730 6.4673 3.8435 6.7720 6.8437 1.9720 2.0473 1.6188 1.5735 1.6298 1.2473 1.2426 1.3502 1.4625 1.3719 1.3998 5.9631 1.5174 4.6369 1.3185 1.3168 2.5895 3.1635 2.9238 1.7098 1.6856 2.6374 2.8120 1.0401 1.2868 1.0564 1.0562 1.1266 1.1273 1.2255 1.1812 1.4197 1.3898 5.1702 5.7412 2.1409 2.1435 1.0842 1.0988 2.0134 2.0202 5.5200 5.6179 5.8126 5.7971 1.0560 1.0593 1.1072 1.1074 1.0863 1.0855 1.0873 1.0877 1.0914 1.0916 1.0959 1.0960 1.1016 1.1016 0.0006 0.0034 0.0036 0.0086 0.0179 0.0331 0.0754 0.0914 0.1194 0.1695 0.0725 0.2347 0.1813 1.0536 0.2749 0.3498 0.2593 0.5344 0.5317 0.9423 0.7976 1.2058 1.2696 1.4382 1.4402 0.8731 1.8487 1.9805 0.5715 0.5976 0.5350 0.5218 0.6952 0.5438 0.5478 0.6894 0.7484 0.7079 0.7980 3.4156 0.8695 2.6593 0.7811 0.7804 1.5840 1.9471 1.8047 1.1639 1.1544 1.8530 2.0088 0.7555 1.0155 0.8588 0.8587 0.9486 0.9524 1.1468 1.1503 1.4293 1.4091 5.6964 6.3423 2.5396 2.5514 1.2974 1.3246 2.5551 2.5679 8.0827 8.2417 8.7188 8.6991 5.6769 5.7287 6.2534 6.3247 6.2204 6.2208 6.2412 6.2459 6.3125 6.3160 6.3879 6.3892 6.4873 6.4891 0.2703 0.1221 1.5217 0.1058 0.7128 0.0111 6.2811 0.5199 6.0073 0.7108 3.2377 0.4340 0.0752 0.3344 0.4283 1.7886 0.0378 10.7365 9.8414 62.7685 58.3376 105.2496 6.0629 0.2112 0.8465 4.7086 13.5961 18.3424 74.1512 18.6947 62.4525 15.4927 11.7712 0.3657 0.0201 0.3649 7.8078 2.5918 0.2740 2.3495 0.1885 1.0162 0.0437 0.1201 3.6815 0.8468 2.9821 9.1244 0.0197 26.0693 66.6444 0.5421 0.0001 0.1425 0.4024 11.2508 2.9837 2.8473 21.1485 8.4963 4.3195 0.1025 1.4986 20.8418 17.9100 15.6047 4.8730 4.5622 10.0401 0.0810 0.9280 0.1441 0.3643 11.7525 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