Gaussian 09 GINC-KIMIK2027 CBGUSER 000170302 EM64L-G09RevD.01 6-Sep-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 224.2453999999999 0 1 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-357.inp" -scrdir="/scratch/" chk=000170302.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170302 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 28 16 12 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 1 1 1 1 27.9769284 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 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 4 5 6 7 35 7 18 19 8 10 9 11 20 21 22 23 24 12 25 13 26 14 27 15 28 16 29 17 30 16 31 17 32 33 34 1.8822 1.8636 1.8974 1.8813 1.4226 0.9723 1.5263 1.0972 1.0972 1.395 1.3949 1.3783 1.3783 1.0939 1.0942 1.0941 1.0952 1.0948 1.3949 1.0876 1.395 1.0865 1.395 1.0867 1.3948 1.0854 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 4 4 5 7 1 1 1 7 7 18 1 1 8 1 1 9 1 1 1 20 20 21 2 2 2 3 3 23 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 1 1 1 1 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 4 5 6 5 6 6 35 7 18 19 18 19 19 8 10 10 9 11 11 20 21 22 21 22 22 3 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 113.2043 109.498 108.4038 102.9894 111.02 111.6955 107.5099 116.0921 108.9027 108.8633 108.5057 108.6743 105.2619 119.9868 120.0146 119.9987 118.7664 118.7962 122.4374 110.9762 110.2565 111.0724 108.0583 108.3328 108.0359 109.9274 108.0809 107.7485 111.8359 111.2274 107.8731 120.0013 121.6168 118.3818 118.7813 122.5263 118.6922 119.9923 122.0131 117.9947 118.7806 122.9814 118.238 120.0003 120.013 119.9867 119.9985 120.0076 119.9939 120.0042 120.0238 119.972 119.9993 120.0325 119.9683 120.0032 119.9979 119.9989 120.0029 119.9995 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 35 35 35 1 1 1 18 18 18 19 19 19 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 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 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 9 11 9 11 9 11 20 21 22 20 21 22 20 21 22 3 23 24 2 23 24 2 23 24 2 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 -177.0408 60.1899 -54.0792 -62.7591 174.4715 60.2024 59.3217 -63.4477 -177.7168 178.1417 -1.8483 60.0051 -119.9849 -59.6691 120.3409 -60.711 119.3166 59.9951 -119.9773 179.2013 -0.7711 -59.601 60.0925 179.82 175.4598 -64.8468 54.8808 61.1269 -179.1796 -59.4521 -60.3904 61.923 178.2494 177.8383 57.7781 -62.9083 -59.1844 -179.2445 60.069 54.7779 -65.2823 174.0313 -179.9651 0.1402 0.0249 -179.8698 179.9715 -0.0583 -0.0185 179.9517 -179.962 0.1696 0.0094 -179.859 179.9681 -0.0434 -0.0033 179.9852 -0.024 -179.9864 179.8741 -0.0884 -0.017 -179.9698 179.8565 -0.0963 0.0112 179.9967 -179.9601 0.0254 0.0047 179.9923 -179.9843 0.0032 0.0167 -179.9834 179.9792 -0.0209 0.0187 -179.9863 179.9715 -0.0335 -0.0103 179.9898 -179.9958 0.0043 -0.0125 179.9925 180.0 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 50496 LenC2= 9323 LenP2D= 29937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00071 0.00219 0.00269 0.00347 0.01076 0.01596 0.01682 0.02064 0.02121 0.02143 0.02154 0.02156 0.02157 0.02158 0.02165 0.02176 0.02184 0.02218 0.02253 0.02291 0.02301 0.02381 0.02455 0.03486 0.04086 0.04636 0.05195 0.05272 0.05535 0.05776 0.05930 0.06172 0.08166 0.10782 0.12173 0.12336 0.13912 0.14077 0.14484 0.15834 0.15878 0.15986 0.15998 0.16001 0.16002 0.16007 0.16009 0.16028 0.16035 0.16099 0.16241 0.16793 0.18996 0.19704 0.19981 0.20766 0.20894 0.21866 0.22003 0.22010 0.22056 0.22100 0.22573 0.23416 0.23956 0.24761 0.29826 0.33908 0.33991 0.34223 0.34330 0.34340 0.34414 0.34504 0.35197 0.35213 0.35231 0.35269 0.35271 0.35272 0.35279 0.35336 0.35374 0.35404 0.39470 0.42248 0.42428 0.42596 0.43222 0.45964 0.46190 0.46492 0.46521 0.46631 0.47441 0.48706 0.49279 0.52917 RFO step: Lambda=-4.61530918D-09. 1 2 0.00051972 0.00000011 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.64831 3.62205 3.62133 3.61423 2.79081 1.87283 2.90672 2.09437 2.09844 2.68973 2.68794 2.69093 2.68767 2.08915 2.08851 2.08820 2.09916 2.08518 2.67109 2.07399 2.67050 2.07475 2.67281 2.07388 2.67351 2.07361 2.67282 2.07149 2.67371 2.07148 2.67178 2.07157 2.67136 2.07153 2.07141 2.07129 1.89826 1.91307 1.91568 1.89748 1.92394 1.91521 1.89213 1.98613 1.90709 1.88264 1.89738 1.91950 1.86750 2.10268 2.12251 2.05730 2.10094 2.12575 2.05615 1.95430 1.92123 1.93448 1.88149 1.88881 1.88117 1.96741 1.92752 1.80763 1.92792 1.93839 1.89047 2.11503 2.08880 2.07932 2.11602 2.08969 2.07739 2.11561 2.09518 2.07239 2.11612 2.09381 2.07325 2.09585 2.09214 2.09520 2.09550 2.09264 2.09505 2.09515 2.09266 2.09538 2.09533 2.09245 2.09540 2.08743 2.09783 2.09792 2.08724 2.09796 2.09797 -3.12654 1.03246 -0.99183 -1.05416 3.10483 1.08055 1.05050 -1.07369 -3.09798 2.72345 -0.45911 0.64131 -2.54126 -1.45868 1.64194 -1.27141 1.84121 0.80145 -2.36912 2.90683 -0.26373 -1.03422 1.05842 3.13794 -3.12476 -1.03212 1.04740 1.06914 -3.12141 -1.04189 -1.01670 1.14913 -3.11328 -3.07480 1.04278 -1.05522 -0.94523 -3.11084 1.07434 1.09412 -1.07149 3.11369 3.09879 -0.05279 -0.00333 3.12827 -3.10037 0.04520 0.00128 -3.13634 3.10895 -0.04691 -0.00480 3.12252 -3.11112 0.03614 0.00222 -3.13371 0.00179 3.14145 -3.12986 0.00979 0.00269 3.13989 -3.12473 0.01247 0.00231 -3.13920 3.13998 -0.00153 0.00248 -3.13925 3.13847 -0.00326 0.00187 3.14056 -3.13778 0.00091 0.00212 3.13972 -3.13508 0.00253 -0.00389 3.14061 3.13762 -0.00107 -0.00467 3.14092 3.13707 -0.00054 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 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-0.00035 -0.00034 -0.00031 -0.00029 -0.00032 -0.00028 -0.00027 -0.00030 -0.00026 -0.00025 -0.00027 0.00011 0.00006 -0.00001 -0.00006 -0.00013 -0.00012 -0.00001 0.00000 -0.00008 -0.00004 0.00006 0.00009 0.00010 0.00008 -0.00005 -0.00006 0.00001 0.00001 0.00006 0.00006 -0.00003 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 0.00004 0.00001 0.00005 0.00001 0.00005 -0.00002 0.00002 -0.00004 0.00000 -0.00004 -0.00007 -0.00002 -0.00006 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00013 0.00002 -0.00005 0.00007 0.00005 -0.00001 0.00003 0.00006 -0.00005 -0.00002 0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00008 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 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0.00005 0.00002 0.00004 0.00008 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00019 -0.00002 -0.00005 0.00008 0.00011 -0.00001 0.00002 0.00007 -0.00007 0.00001 0.00000 -0.00003 -0.00006 0.00006 0.00001 -0.00011 0.00008 0.00003 -0.00008 0.00001 0.00011 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00029 0.00021 0.00025 0.00015 0.00007 0.00012 0.00016 0.00008 0.00012 0.00016 0.00023 0.00038 0.00045 0.00022 0.00030 0.00037 0.00024 0.00030 0.00017 0.00044 0.00031 -0.00060 -0.00064 -0.00059 -0.00071 -0.00075 -0.00070 -0.00078 -0.00081 -0.00076 -0.00032 -0.00033 -0.00032 -0.00042 -0.00041 -0.00044 -0.00031 -0.00030 -0.00033 -0.00035 -0.00034 -0.00037 0.00008 0.00009 0.00000 0.00002 -0.00009 -0.00009 -0.00001 -0.00002 -0.00012 -0.00013 0.00001 0.00000 0.00011 0.00011 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 3.64831 3.62205 3.62136 3.61420 2.79086 1.87283 2.90670 2.09437 2.09845 2.68975 2.68792 2.69095 2.68762 2.08916 2.08851 2.08820 2.09915 2.08518 2.67108 2.07399 2.67050 2.07474 2.67283 2.07388 2.67353 2.07361 2.67284 2.07149 2.67373 2.07148 2.67177 2.07157 2.67134 2.07153 2.07141 2.07129 1.89832 1.91288 1.91566 1.89743 1.92402 1.91533 1.89212 1.98615 1.90716 1.88257 1.89739 1.91949 1.86747 2.10262 2.12257 2.05730 2.10083 2.12583 2.05618 1.95422 1.92123 1.93459 1.88150 1.88878 1.88115 1.96738 1.92752 1.80763 1.92793 1.93840 1.89048 2.11502 2.08881 2.07932 2.11599 2.08972 2.07738 2.11561 2.09519 2.07238 2.11612 2.09381 2.07324 2.09585 2.09215 2.09518 2.09550 2.09265 2.09503 2.09514 2.09266 2.09539 2.09532 2.09246 2.09541 2.08743 2.09782 2.09793 2.08725 2.09796 2.09797 -3.12625 1.03266 -0.99158 -1.05401 3.10491 1.08067 1.05066 -1.07361 -3.09785 2.72361 -0.45888 0.64169 -2.54080 -1.45846 1.64223 -1.27104 1.84145 0.80175 -2.36895 2.90727 -0.26342 -1.03482 1.05779 3.13735 -3.12547 -1.03287 1.04670 1.06836 -3.12222 -1.04265 -1.01702 1.14880 -3.11360 -3.07522 1.04237 -1.05566 -0.94554 -3.11114 1.07401 1.09376 -1.07183 3.11332 3.09887 -0.05270 -0.00332 3.12829 -3.10045 0.04511 0.00126 -3.13636 3.10884 -0.04704 -0.00479 3.12252 -3.11101 0.03625 0.00220 -3.13373 0.00180 3.14145 -3.12987 0.00978 0.00270 3.13988 -3.12471 0.01247 0.00232 -3.13917 3.14000 -0.00149 0.00250 -3.13922 3.13849 -0.00322 0.00186 3.14055 -3.13779 0.00090 0.00210 3.13971 -3.13507 0.00254 -0.00389 3.14061 3.13760 -0.00108 -0.00466 3.14091 3.13705 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002077 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040895e-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 R34 R35 R36 1 1 1 1 2 2 3 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 4 5 6 7 35 7 18 19 8 10 9 11 20 21 22 23 24 12 25 13 26 14 27 15 28 16 29 17 30 16 31 17 32 33 34 1.9306 1.9167 1.9163 1.9126 1.4768 0.9911 1.5382 1.1083 1.1104 1.4233 1.4224 1.424 1.4223 1.1055 1.1052 1.105 1.1108 1.1034 1.4135 1.0975 1.4132 1.0979 1.4144 1.0975 1.4148 1.0973 1.4144 1.0962 1.4149 1.0962 1.4138 1.0962 1.4136 1.0962 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 4 4 5 7 1 1 1 7 7 18 1 1 8 1 1 9 1 1 1 20 20 21 2 2 2 3 3 23 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 1 1 1 1 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 4 5 6 5 6 6 35 7 18 19 18 19 19 8 10 10 9 11 11 20 21 22 21 22 22 3 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 108.7621 109.6106 109.7604 108.7177 110.2338 109.7337 108.411 113.7966 109.2683 107.8671 108.7118 109.9791 107.0 120.4745 121.6111 117.8745 120.3749 121.7963 117.8089 111.9729 110.0782 110.8376 107.8017 108.2207 107.7832 112.7241 110.4389 103.5697 110.4616 111.0616 108.3159 121.1822 119.6792 119.1362 121.2388 119.7304 119.0259 121.2155 120.0447 118.7393 121.2446 119.9663 118.7883 120.0833 119.8708 120.0459 120.063 119.8992 120.0373 120.0431 119.9003 120.0566 120.0536 119.8887 120.0577 119.601 120.1967 120.2021 119.5902 120.2043 120.2051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 35 35 35 1 1 1 18 18 18 19 19 19 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 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 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 9 11 9 11 9 11 20 21 22 20 21 22 20 21 22 3 23 24 2 23 24 2 23 24 2 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 -179.1376 59.1553 -56.8276 -60.3991 177.8938 61.9109 60.1889 -61.5181 -177.5011 156.0423 -26.3053 36.7444 -145.6032 -83.5764 94.0761 -72.8464 105.4935 45.9195 -135.7406 166.5493 -15.1108 -59.2564 60.6431 179.7905 -179.0355 -59.1359 60.0114 61.2571 -178.8434 -59.696 -58.2528 65.8402 -178.3778 -176.1729 59.7466 -60.4599 -54.1577 -178.2381 61.5554 62.6884 -61.3921 178.4014 177.5477 -3.0248 -0.1907 179.2368 -177.6379 2.5897 0.0733 -179.6991 178.1299 -2.6879 -0.275 178.9073 -178.2538 2.0706 0.127 -179.5485 0.1026 179.9916 -179.328 0.5611 0.154 179.9026 -179.0339 0.7147 0.1325 -179.863 179.9077 -0.0878 0.142 -179.8658 179.8213 -0.1865 0.1072 179.9409 -179.7816 0.052 0.1216 179.893 -179.6266 0.1448 -0.223 179.9434 179.7725 -0.0611 -0.2673 179.9613 179.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150236 0.000000 1.882200 2.415293 0.000000 1.863558 5.539168 3.127233 0.000000 1.897422 4.867634 3.086570 2.943234 0.000000 1.881325 4.838570 3.052531 3.086644 3.127111 0.000000 2.898175 1.422609 1.526332 4.506846 3.604083 3.532018 0.000000 2.831520 6.826769 4.420026 1.395001 3.401236 3.587472 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74953 1.22055 0.89660 1.08305 0.80836 0.26538 1.97532 1.97552 1.97537 0.00966 0.00952 0.00950 0.45322 0.45593 0.45591 0.07329 0.13800 0.17942 1.13229 0.85954 0.94462 0.89030 1.35050 1.12643 0.98876 0.53722 0.39352 0.19458 1.17417 0.81422 0.70311 0.77157 0.87750 0.94313 0.91295 0.13160 0.25484 0.23087 1.17431 0.81394 0.72878 0.61869 0.93912 0.87414 0.82772 0.08434 -0.01721 0.05390 1.17430 0.81396 0.73000 0.58766 0.84968 0.87818 0.91796 0.13469 0.14438 -0.14091 1.17411 0.81436 0.70464 0.82526 0.91411 0.91638 0.94962 0.22770 0.24457 0.28087 1.17434 0.81421 0.74078 0.59897 0.90699 0.80757 0.89566 0.11299 0.09506 0.17661 1.17436 0.81398 0.75379 0.53582 0.90417 0.88304 0.84143 0.06113 0.12353 0.23966 1.17434 0.81398 0.75302 0.52769 0.84591 0.85778 0.93668 0.16880 0.12069 0.12671 1.17436 0.81398 0.75285 0.53934 0.89933 0.89213 0.83847 0.02150 0.23299 0.18673 1.17434 0.81397 0.75249 0.53677 0.83848 0.85718 0.94481 0.11008 0.09666 0.22564 1.17438 0.81407 0.75554 0.51215 0.90093 0.89002 0.83341 0.03892 0.18307 0.14173 1.17438 0.81407 0.75562 0.51275 0.83353 0.85315 0.93662 0.11120 0.10533 0.15222 1.17438 0.81408 0.75513 0.51017 0.90603 0.87961 0.83891 0.08287 0.07763 0.20250 1.17438 0.81407 0.75549 0.51022 0.84088 0.85629 0.92612 0.18750 0.13109 0.04771 1.17439 0.81412 0.75621 0.52204 0.91568 0.87669 0.83107 0.15956 0.06533 0.12639 1.17438 0.81412 0.75597 0.51847 0.84320 0.86492 0.91685 0.18015 0.18768 -0.01219 0.50890 0.23192 0.51257 0.26875 0.50764 0.25277 0.50616 0.23876 0.50784 0.24734 0.52187 0.26977 0.52094 0.25588 0.52198 0.23973 0.52245 0.23563 0.52401 0.23163 0.52370 0.22636 0.52108 0.24658 0.52145 0.24684 0.52130 0.24738 0.52155 0.24716 0.52074 0.24558 0.52071 0.24561 0.49998 0.16733 -0.6831 -1.9451 -0.5630 2.1370 -106.2916 -118.7366 -99.3634 -7.8348 2.1898 -3.4970 1.8390 -10.6061 8.7671 -7.8348 2.1898 -3.4970 -44.5256 -121.9619 -34.4958 -35.0355 -55.2354 -17.3315 13.3354 -3.1058 -7.4271 8.1363 -3320.6929 -2740.3635 -851.7644 -53.6909 85.6987 -262.8688 7.4058 -28.1338 -47.3472 -963.6391 -682.3521 -453.4924 -31.1424 -20.9967 -1.3533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256326 0.000000 1.930605 2.510385 0.000000 1.916705 5.636470 3.127519 0.000000 1.916323 4.978834 3.143713 3.115034 0.000000 1.912570 4.921795 3.143545 3.141232 3.131333 0.000000 2.913695 1.476833 1.538171 4.518503 3.596357 3.595570 0.000000 2.909782 6.923823 4.423737 1.423344 3.437466 3.888805 5.718259 0.000000 2.908553 5.543796 3.779624 3.503382 1.423978 4.452477 4.355862 3.600950 0.000000 2.924888 5.757254 3.408574 1.422397 4.373773 4.005483 4.926239 2.437669 4.641275 0.000000 2.926981 5.525780 4.113818 4.320118 1.422252 3.386179 4.120962 4.496631 2.437247 5.629314 0.000000 4.238215 8.064474 5.563830 2.471268 4.807173 5.127883 6.958803 1.413480 4.769650 2.820623 5.868056 0.000000 4.237611 6.489473 5.045137 4.853566 2.472237 5.590638 5.369351 4.729088 1.413167 6.010525 2.820813 5.788908 0.000000 4.249614 7.085801 4.794691 2.471641 5.517899 5.218933 6.322942 2.821301 5.598645 1.414391 6.778188 2.444391 6.877899 0.000000 4.251629 6.477096 5.303132 5.474579 2.472191 4.783596 5.182891 5.443708 2.820842 6.805491 1.414763 6.724689 2.444471 7.871074 0.000000 4.775318 8.138345 5.719556 2.859417 5.699352 5.692035 7.219875 2.450040 5.656474 2.449858 6.882267 1.414397 6.785944 1.413846 7.839685 0.000000 4.776259 6.911229 5.694103 5.698087 2.860443 5.729849 5.728269 5.545967 2.449928 6.970643 2.450114 6.694682 1.414868 7.918226 1.413621 7.801740 0.000000 2.523430 2.712050 1.108293 3.305416 4.094931 3.346530 2.165195 4.712591 4.762404 3.176427 5.055149 5.697359 6.080879 4.507290 6.315641 5.617197 6.755897 0.000000 2.505159 2.798335 1.110446 3.263588 3.327635 4.083153 2.183178 4.479479 3.524591 3.417624 4.479949 5.506733 4.746529 4.681390 5.497589 5.594164 5.610794 1.783548 0.000000 2.542126 4.613526 3.364801 4.111848 3.371419 1.105529 3.314325 4.877575 4.770806 4.969449 3.267631 6.170986 5.766160 6.245723 4.598232 6.763652 5.698974 3.665530 4.375940 0.000000 2.516085 5.034922 3.346747 3.335832 4.088151 1.105191 3.909080 4.227932 5.322369 3.833376 4.475216 5.288754 6.548400 4.980186 5.879722 5.610122 6.786826 3.173280 4.334288 1.786259 0.000000 2.526379 5.984945 4.107616 3.355067 3.340456 1.105027 4.611974 3.698367 4.632248 4.378287 3.401625 4.877087 5.654211 5.414109 4.696536 5.625728 5.684608 4.355497 4.945615 1.790877 1.785643 0.000000 3.109768 2.135587 2.189640 4.817449 3.141050 3.935080 1.110828 5.840106 3.792958 5.450700 3.488999 7.145341 4.594313 6.830331 4.349016 7.576174 4.837246 3.094622 2.539562 3.560880 4.504459 4.810500 0.000000 3.122699 2.040413 2.191671 4.838619 3.950137 3.159392 1.103429 6.013749 4.969837 5.293126 4.210532 7.284413 5.970806 6.701238 5.356203 7.582620 6.138696 2.525433 3.106934 2.640084 3.392969 4.196115 1.794958 0.000000 3.021405 7.179114 4.760054 2.185723 2.988582 3.855032 5.859006 1.097507 3.182883 3.437169 3.821319 2.170960 4.117354 3.918679 4.629112 3.438295 4.759250 5.232588 4.871399 4.727980 4.432735 3.468894 5.802801 6.104242 0.000000 3.020256 5.562206 3.657150 3.121631 2.187181 4.803642 4.518681 3.282169 1.097910 4.035970 3.437592 4.273412 2.169808 4.877222 3.918556 4.981755 3.437896 4.526768 3.153948 5.278104 5.511074 5.062193 4.136181 5.261685 3.162427 0.000000 3.054230 5.020077 2.917566 2.188774 4.697543 4.065587 4.398328 3.439705 5.052933 1.097450 5.930432 3.917898 6.453084 2.167395 7.164279 3.435308 7.390456 2.402584 2.969658 4.899525 3.738051 4.675058 5.090494 4.772198 4.355973 4.464640 0.000000 3.056568 5.525117 4.252779 4.607236 2.187679 2.860126 4.102177 4.880306 3.438911 5.873155 1.097307 6.265211 3.917953 7.069176 2.168145 7.238878 3.435687 5.063147 4.858393 2.507509 3.948674 2.831592 3.620596 3.898984 4.250966 4.356089 6.100134 0.000000 5.086741 9.037188 6.536696 3.460036 5.375081 5.876590 7.877410 2.177827 5.239749 3.916794 6.302524 1.096186 6.059382 3.439306 7.000178 2.180535 6.896308 6.739626 6.467455 6.893937 6.115339 5.462146 7.973691 8.187505 2.493823 4.824557 5.014081 6.732242 0.000000 5.085632 7.134190 5.747145 5.448941 3.461063 6.572876 6.141286 5.236995 2.177847 6.485920 3.916976 6.112501 1.096181 7.213344 3.439299 7.052071 2.180864 6.757600 5.267451 6.803782 7.483847 6.644708 5.373441 6.848170 4.701722 2.492345 6.955297 5.014123 6.305183 0.000000 5.103405 7.435923 5.343612 3.460382 6.476192 6.017291 6.857670 3.917511 6.537607 2.178998 7.758255 3.439503 7.826106 1.096225 8.874688 2.180187 8.908263 4.880472 5.183471 7.012417 5.635559 6.297893 7.466215 7.247330 5.014889 5.753394 2.488563 8.024195 4.347847 8.114473 0.000000 5.105858 7.112576 6.145345 6.410731 3.460682 5.320316 5.848001 6.352995 3.917029 7.757853 2.179189 7.628750 3.439660 8.836585 1.096204 8.783396 2.179979 7.129272 6.435667 4.975294 6.420246 5.149759 4.995690 5.873529 5.483975 5.014736 8.098945 2.489482 7.849852 4.347928 9.848308 0.000000 5.871361 9.153170 6.770559 3.955560 6.749067 6.735954 8.283640 3.444207 6.624995 3.444315 7.918537 2.182118 7.681477 2.181680 8.824184 1.096143 8.722812 6.617931 6.598815 7.819136 6.603765 6.618323 8.651072 8.654398 4.342505 5.910230 4.338840 8.287774 2.514577 7.857975 2.514314 9.762268 0.000000 5.872281 7.804506 6.737827 6.747353 3.956523 6.781637 6.691053 6.507693 3.444096 8.013378 3.444541 7.580955 2.182573 8.910175 2.181457 8.722223 1.096081 7.813110 6.606042 6.701120 7.851305 6.690042 5.737962 7.105196 5.678138 4.341854 8.451566 4.339324 7.684037 2.515000 9.900982 2.514113 9.598007 0.000000 4.510925 0.991060 2.678949 5.700904 5.098959 5.498772 2.021820 6.962759 5.410008 5.745498 5.795319 8.035438 6.311778 7.004151 6.648970 8.057170 6.881281 2.960135 2.551147 5.312434 5.653659 6.530439 2.430861 2.872024 7.260057 5.292159 5.017124 5.971741 9.004209 6.822836 7.313219 7.368961 9.037789 7.737916 0.000000 0.4608510 0.3124725 0.2222821 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= 208 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 50496 LenC2= 9262 LenP2D= 29463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -945.646080295770 -945.778445777517 -0.132365481747 -946.030721338177 -0.252275560660 -946.036062442791 -0.005341104614 -946.042416811471 -0.006354368680 -946.042706931076 -0.000290119605 -946.042738045042 -0.000031113967 -946.042742220310 -0.000004175267 -946.042720543073 0.000021677237 -946.042720510316 0.000000032756 -946.042720757763 -0.000000247447 -946.042720828203 -0.000000070439 -946.042720832758 -0.000000004555 -946.042720833113 -0.000000000355 -946.042720833192 -0.000000000080 -946.042720833227 -0.000000000035 -946.042720833 16 9.428357059405e+02 -4.741320175943e+03 1.590084596672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68747090e-01 -7.65254889e-01 -2.21500576e-01 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 14 8 6 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 1 1 1 1 0.009367828 -0.004937659 0.003028781 0.008789178 0.033184010 0.000650666 -0.004992427 0.000678287 -0.001464480 0.011898201 0.015115431 0.002755311 -0.025432513 0.041283422 0.019934160 0.000955181 -0.002123799 0.001428903 -0.004791258 -0.016936126 0.007897200 -0.002605430 -0.009494246 0.006438722 0.004018912 -0.009478687 -0.021881444 -0.006749634 0.005543817 -0.007588855 0.016254922 -0.014317652 0.012349786 -0.003208321 -0.010325353 0.005810618 -0.000178385 -0.004015550 -0.014922772 -0.008306026 0.004905684 -0.008725161 0.009624054 -0.008700311 0.009177156 -0.012062365 -0.003493593 -0.003947353 0.008211014 -0.009861813 -0.002218465 -0.004030020 0.006569756 0.002055319 -0.000135536 -0.003057627 -0.009149929 0.006704494 0.002012863 0.003257750 -0.004270443 0.004881920 0.001986168 -0.001788243 -0.004873729 0.005198890 0.004657129 -0.012543188 0.002373636 0.000670876 0.004693455 0.003908690 0.005748389 -0.002192028 0.003557364 -0.005818302 0.004079847 -0.002811836 0.004484768 0.005827844 -0.001255689 -0.002186162 0.004637779 0.005954997 -0.002471872 -0.005873000 0.002877293 0.000492652 -0.002665865 -0.006734633 -0.004327650 0.003261796 -0.004637645 0.004506058 -0.003698024 0.004434916 -0.006336147 -0.002399283 -0.001619292 0.004190722 -0.005234216 -0.001885980 -0.000883643 -0.000454163 -0.016232790 0.041283422 0.009154265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.061797734971 -946.062020946202 -0.000223211230 -946.062017273566 0.000003672635 -946.062023047393 -0.000005773826 -946.061867773836 0.000155273557 -946.061868050495 -0.000000276659 -946.061868004120 0.000000046375 -946.061868248938 -0.000000244818 -946.061868254805 -0.000000005867 -946.061868255168 -0.000000000362 -946.061868255270 -0.000000000102 -946.061868255262 0.000000000007 -946.061868255 12 9.415628437468e+02 -4.684106453817e+03 1.562185322741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.444247 -18.750234 -9.940380 -9.910519 -9.909334 -9.909094 -9.908997 -9.908963 -9.908276 -9.908269 -9.907780 -9.907260 -9.906396 -9.900111 -9.899430 -9.884835 -9.876219 -5.065569 -3.476112 -3.475882 -3.475645 -0.914577 -0.774089 -0.771602 -0.684772 -0.675440 -0.674168 -0.668996 -0.668181 -0.624918 -0.561568 -0.546445 -0.542622 -0.538913 -0.535087 -0.476208 -0.462393 -0.440824 -0.428880 -0.404011 -0.403122 -0.398484 -0.397739 -0.393575 -0.375089 -0.373380 -0.364797 -0.360225 -0.349054 -0.342629 -0.334103 -0.327701 -0.325185 -0.322045 -0.301543 -0.300138 -0.286042 -0.270624 -0.260910 -0.255547 -0.230661 -0.229306 -0.226771 -0.223104 -0.207332 -0.048731 -0.046798 -0.043429 -0.036735 0.042842 0.051084 0.064222 0.068963 0.074151 0.089956 0.101157 0.107261 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1.352004 1.382330 1.484819 1.491459 1.660246 5.082463 5.121130 5.158253 5.692133 22.331432 22.348774 22.527028 22.543843 22.550181 22.556647 22.568899 22.609962 22.635727 22.662560 22.665367 22.679534 22.681404 22.777326 22.779363 41.495903 143.063056 92.155098 29.119087 15.960381 15.956062 15.955227 15.956070 15.955843 15.955718 15.955132 15.955241 15.955849 15.955798 15.955193 15.955447 15.955336 15.956157 15.955737 13.055866 12.091071 12.091494 12.091991 2.543624 1.477492 1.486689 1.503046 1.599935 1.598140 1.631989 1.585784 1.344687 1.467654 1.443982 1.468042 1.485365 1.494353 1.054091 0.980379 1.387629 1.418188 1.254813 1.301683 1.349374 1.333777 1.287840 1.167940 1.185217 1.085731 1.159513 1.201722 1.214728 1.239703 1.174374 1.019619 1.067459 1.352209 1.353578 1.539034 1.421698 1.540168 1.772717 1.162763 1.145774 1.145367 1.271012 2.118742 1.357310 1.357004 1.350081 1.389956 1.541276 1.228046 1.315573 1.383897 1.395401 1.406135 1.454562 1.187764 1.279100 1.508006 1.176539 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74953 1.22056 0.89661 1.08359 0.80865 0.28357 1.97398 1.97435 1.97508 0.01022 0.01013 0.00983 0.44440 0.44490 0.45084 0.08098 0.12016 0.15495 1.13239 0.85946 0.94902 0.90675 1.33802 1.09491 0.99439 0.54532 0.39883 0.22073 1.17423 0.81428 0.70238 0.77271 0.86830 0.92403 0.90667 0.12434 0.24470 0.23475 1.17441 0.81399 0.72765 0.65337 0.92852 0.89626 0.76613 0.10479 -0.09811 0.19626 1.17441 0.81401 0.72837 0.65090 0.86115 0.85529 0.87504 0.12450 0.15739 -0.06681 1.17416 0.81439 0.70376 0.83201 0.90690 0.91218 0.93180 0.22961 0.24409 0.27982 1.17443 0.81422 0.73947 0.61762 0.89576 0.78571 0.89006 0.11997 0.08828 0.18082 1.17442 0.81401 0.75382 0.55892 0.91290 0.91829 0.76793 0.05226 0.12310 0.24382 1.17442 0.81401 0.75326 0.55874 0.86724 0.83685 0.89604 0.16261 0.10352 0.15207 1.17442 0.81403 0.75315 0.55778 0.90076 0.92856 0.77063 -0.01697 0.21262 0.22121 1.17442 0.81402 0.75340 0.56012 0.84990 0.84109 0.90810 0.07008 0.13270 0.21580 1.17442 0.81413 0.75504 0.52589 0.90276 0.92715 0.77215 0.00613 0.14742 0.21394 1.17442 0.81412 0.75478 0.52796 0.85200 0.84523 0.90487 0.06600 0.15057 0.15115 1.17442 0.81413 0.75479 0.52517 0.91073 0.91490 0.77633 0.08532 0.04396 0.23749 1.17442 0.81413 0.75499 0.52388 0.86422 0.84091 0.89658 0.17556 0.11201 0.07457 1.17443 0.81416 0.75620 0.53807 0.92204 0.90606 0.77062 0.14184 -0.00549 0.21703 1.17443 0.81415 0.75613 0.53932 0.86090 0.85124 0.88651 0.14620 0.18635 0.01996 0.50541 0.25465 0.50614 0.27158 0.50383 0.26356 0.50239 0.24812 0.50267 0.24933 0.51423 0.27819 0.51711 0.26538 0.51637 0.23713 0.51686 0.23968 0.51825 0.25700 0.51815 0.24849 0.51613 0.25576 0.51614 0.25558 0.51612 0.25720 0.51603 0.25691 0.51598 0.25485 0.51591 0.25443 0.49106 0.17940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si O C 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 H H H H 1.307678 -0.439817 -0.766384 -0.163278 -0.174260 -1.028743 -0.306337 -0.319476 -0.318754 -0.316175 -0.319629 -0.239034 -0.241109 -0.237240 -0.231275 -0.234965 -0.235190 0.239943 0.222281 0.232614 0.249484 0.248000 0.207577 0.217502 0.246505 0.243463 0.224756 0.233359 0.228111 0.228280 0.226683 0.227059 0.229172 0.229659 0.329540 0.00000 -3.10226744e-01 -8.20567702e-01 -2.55199252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7885 -2.0857 -0.6487 2.3222 -104.6025 -116.6412 -103.1768 -9.8597 2.9317 -1.2745 3.5377 -8.5010 4.9633 -9.8597 2.9317 -1.2745 -49.0662 -118.0385 -31.5880 -42.7143 -54.3570 -13.5938 21.1695 0.4751 -19.6821 3.6827 -3643.8337 -2792.0238 -753.3341 -44.6961 71.7558 -178.9857 -8.6514 -77.3773 -49.6680 -1035.0068 -767.3382 -452.5994 -29.6175 -43.4051 37.4520 0 -946.0618683 4.439E-9 6.905E-6 2.6301914,-6.3203151,3.6901236,-7.3304565,2.1796591,-0.9475398 C01 [X(C15H18O1Si1)] -0.3102267 -0.8205677 -0.2551993 @ -0.000016742 -0.000002627 0.000010781 0.000002996 0.000002755 0.000007770 0.000009797 -0.000004385 0.000013494 0.000001844 -0.000004649 -0.000002619 0.000019670 -0.000000538 0.000007893 -0.000000114 -0.000007202 -0.000002667 0.000001612 -0.000003724 0.000008131 -0.000000087 -0.000001444 -0.000005631 -0.000008726 0.000007791 -0.000014067 0.000009558 0.000005537 0.000007260 -0.000009996 0.000001036 -0.000012245 0.000002634 0.000002578 -0.000003411 -0.000003341 0.000006892 -0.000012723 -0.000005558 0.000002178 0.000004203 0.000002537 -0.000008326 -0.000014529 -0.000002635 0.000007256 0.000001401 0.000000101 0.000000831 -0.000006854 0.000005412 0.000005806 0.000008102 -0.000006335 0.000005973 0.000004684 0.000003226 -0.000015158 0.000003498 0.000005792 -0.000006036 0.000007396 -0.000000300 -0.000008258 0.000004021 -0.000000422 0.000001466 0.000006845 0.000001500 -0.000003601 0.000009489 -0.000002086 -0.000001318 -0.000004286 -0.000000767 0.000004189 -0.000004340 -0.000002178 0.000001891 0.000008362 0.000001323 -0.000009318 -0.000004214 -0.000002103 0.000002011 -0.000007729 -0.000002383 0.000006816 -0.000011442 0.000000039 0.000006682 0.000007661 -0.000000947 -0.000007543 -0.000011058 -0.000000292 0.000004718 -0.000001633 -0.000002454 0.000001157 -0.000015207 -0.000000573 0.000006564 0.000013662 224.2453999999999 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170302 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.2453999999999 0 1 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27261.inp" -scrdir="/scratch/" chk=000170302-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170302 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 28 16 12 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 1 1 1 1 27.9769284 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000041 0.063809 0.025064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.213387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.2964195852 214 492 214 65 65 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256326 0.000000 1.930604 2.510385 0.000000 1.916705 5.636471 3.127519 0.000000 1.916323 4.978834 3.143713 3.115035 0.000000 1.912570 4.921795 3.143545 3.141233 3.131333 0.000000 2.913694 1.476833 1.538171 4.518503 3.596357 3.595570 0.000000 2.909783 6.923823 4.423738 1.423344 3.437467 3.888806 5.718260 0.000000 2.908553 5.543796 3.779624 3.503382 1.423978 4.452476 4.355862 3.600950 0.000000 2.924888 5.757255 3.408574 1.422397 4.373773 4.005484 4.926240 2.437669 4.641276 0.000000 2.926981 5.525779 4.113818 4.320118 1.422251 3.386178 4.120962 4.496631 2.437247 5.629314 0.000000 4.238214 8.064474 5.563829 2.471267 4.807173 5.127883 6.958803 1.413479 4.769650 2.820622 5.868056 0.000000 4.237612 6.489473 5.045137 4.853566 2.472237 5.590638 5.369351 4.729089 1.413167 6.010525 2.820814 5.788908 0.000000 4.249615 7.085801 4.794691 2.471642 5.517899 5.218933 6.322942 2.821302 5.598645 1.414392 6.778188 2.444391 6.877900 0.000000 4.251629 6.477096 5.303132 5.474579 2.472190 4.783595 5.182891 5.443708 2.820841 6.805491 1.414763 6.724688 2.444470 7.871074 0.000000 4.775318 8.138345 5.719555 2.859416 5.699352 5.692035 7.219874 2.450039 5.656474 2.449857 6.882266 1.414397 6.785944 1.413846 7.839684 0.000000 4.776260 6.911229 5.694103 5.698087 2.860443 5.729849 5.728269 5.545968 2.449928 6.970643 2.450115 6.694682 1.414868 7.918227 1.413621 7.801740 0.000000 2.523429 2.712050 1.108291 3.305416 4.094931 3.346530 2.165194 4.712591 4.762404 3.176427 5.055148 5.697358 6.080879 4.507290 6.315639 5.617197 6.755897 0.000000 2.505158 2.798335 1.110445 3.263588 3.327635 4.083152 2.183178 4.479480 3.524591 3.417625 4.479949 5.506732 4.746529 4.681390 5.497588 5.594164 5.610794 1.783548 0.000000 2.542126 4.613526 3.364802 4.111849 3.371419 1.105529 3.314325 4.877576 4.770806 4.969449 3.267630 6.170985 5.766160 6.245724 4.598231 6.763652 5.698973 3.665530 4.375940 0.000000 2.516086 5.034922 3.346748 3.335833 4.088151 1.105191 3.909080 4.227933 5.322369 3.833376 4.475216 5.288754 6.548400 4.980187 5.879722 5.610122 6.786826 3.173281 4.334288 1.786259 0.000000 2.526379 5.984945 4.107616 3.355067 3.340456 1.105027 4.611973 3.698367 4.632248 4.378286 3.401625 4.877086 5.654211 5.414109 4.696536 5.625728 5.684608 4.355496 4.945615 1.790877 1.785642 0.000000 3.109768 2.135586 2.189640 4.817449 3.141050 3.935080 1.110828 5.840107 3.792958 5.450700 3.488999 7.145341 4.594313 6.830332 4.349016 7.576174 4.837246 3.094622 2.539562 3.560880 4.504459 4.810500 0.000000 3.122699 2.040413 2.191672 4.838620 3.950136 3.159391 1.103429 6.013749 4.969837 5.293126 4.210531 7.284413 5.970805 6.701238 5.356203 7.582620 6.138696 2.525433 3.106934 2.640083 3.392969 4.196114 1.794958 0.000000 3.021406 7.179115 4.760055 2.185724 2.988583 3.855032 5.859006 1.097508 3.182883 3.437170 3.821319 2.170960 4.117354 3.918680 4.629111 3.438295 4.759249 5.232588 4.871399 4.727980 4.432735 3.468894 5.802802 6.104243 0.000000 3.020257 5.562206 3.657150 3.121631 2.187181 4.803642 4.518682 3.282169 1.097910 4.035971 3.437591 4.273412 2.169808 4.877223 3.918555 4.981754 3.437895 4.526768 3.153948 5.278104 5.511075 5.062193 4.136182 5.261685 3.162427 0.000000 3.054230 5.020077 2.917566 2.188774 4.697543 4.065587 4.398327 3.439706 5.052933 1.097450 5.930431 3.917898 6.453083 2.167395 7.164278 3.435308 7.390455 2.402584 2.969658 4.899525 3.738051 4.675057 5.090494 4.772198 4.355973 4.464640 0.000000 3.056568 5.525117 4.252779 4.607236 2.187679 2.860126 4.102177 4.880306 3.438910 5.873155 1.097306 6.265211 3.917952 7.069176 2.168145 7.238878 3.435687 5.063147 4.858392 2.507509 3.948674 2.831592 3.620596 3.898983 4.250965 4.356088 6.100133 0.000000 5.086741 9.037188 6.536695 3.460035 5.375081 5.876590 7.877410 2.177825 5.239749 3.916794 6.302523 1.096186 6.059383 3.439306 7.000177 2.180535 6.896307 6.739625 6.467455 6.893936 6.115339 5.462145 7.973690 8.187504 2.493822 4.824557 5.014081 6.732241 0.000000 5.085632 7.134190 5.747145 5.448941 3.461063 6.572876 6.141286 5.236995 2.177847 6.485920 3.916977 6.112501 1.096181 7.213345 3.439298 7.052071 2.180864 6.757599 5.267451 6.803782 7.483847 6.644708 5.373441 6.848170 4.701721 2.492345 6.955297 5.014123 6.305183 0.000000 5.103404 7.435923 5.343612 3.460382 6.476192 6.017291 6.857670 3.917511 6.537607 2.178997 7.758254 3.439503 7.826106 1.096225 8.874687 2.180187 8.908262 4.880472 5.183471 7.012417 5.635559 6.297892 7.466215 7.247330 5.014890 5.753394 2.488563 8.024194 4.347846 8.114472 0.000000 5.105858 7.112576 6.145346 6.410732 3.460682 5.320316 5.848002 6.352995 3.917029 7.757854 2.179190 7.628751 3.439661 8.836586 1.096206 8.783396 2.179979 7.129272 6.435668 4.975294 6.420246 5.149760 4.995691 5.873529 5.483975 5.014736 8.098945 2.489482 7.849852 4.347928 9.848308 0.000000 5.871361 9.153170 6.770559 3.955559 6.749067 6.735954 8.283640 3.444206 6.624995 3.444315 7.918537 2.182118 7.681478 2.181680 8.824183 1.096143 8.722812 6.617931 6.598815 7.819136 6.603765 6.618323 8.651072 8.654398 4.342505 5.910230 4.338840 8.287773 2.514578 7.857975 2.514314 9.762268 0.000000 5.872281 7.804506 6.737828 6.747353 3.956523 6.781637 6.691054 6.507694 3.444096 8.013378 3.444542 7.580955 2.182573 8.910176 2.181457 8.722223 1.096080 7.813110 6.606042 6.701119 7.851305 6.690043 5.737963 7.105196 5.678138 4.341854 8.451566 4.339324 7.684037 2.515001 9.900982 2.514113 9.598007 0.000000 4.510925 0.991060 2.678949 5.700904 5.098958 5.498771 2.021820 6.962759 5.410008 5.745499 5.795319 8.035438 6.311778 7.004152 6.648969 8.057170 6.881281 2.960135 2.551147 5.312434 5.653659 6.530438 2.430860 2.872024 7.260058 5.292159 5.017125 5.971740 9.004209 6.822836 7.313219 7.368961 9.037789 7.737916 0.000000 C15H18OSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:6,16,17,12,14,13,15,8,10,9,11,7,3,4,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35SiOCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s6;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4608510 0.3124725 0.2222821 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= 50496 LenC2= 9262 LenP2D= 29463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -945.698297876968 -945.811334296088 -0.113036419119 -946.041989025310 -0.230654729222 -946.050450013633 -0.008460988323 -946.060736439782 -0.010286426149 -946.061872089667 -0.001135649884 -946.061906659023 -0.000034569356 -946.061912218229 -0.000005559206 -946.061832815542 0.000079402687 -946.061832941754 -0.000000126212 -946.061833218755 -0.000000277001 -946.061833447472 -0.000000228717 -946.061833450560 -0.000000003088 -946.061833451007 -0.000000000447 -946.061833451071 -0.000000000063 -946.061833451064 0.000000000006 -946.061833451 16 9.415629650213e+02 -4.684106654133e+03 1.562185436076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 3.36D+02 6.89D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 6.57D+01 1.23D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 3.24D-01 5.16D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 4.49D-05 8.89D-04. 66 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.80D-08 1.68D-05. 6 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 1.95D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 7.87D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.719 -13.860 187.479 18.513 5.444 145.026 359.758 -35.508 343.208 55.470 10.898 272.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2578S Wed Sep 6 19:48:13 2017 -65.44426 -18.75025 -9.94039 -9.91052 -9.90933 -9.90909 -9.90900 -9.90896 -9.90827 -9.90826 -9.90777 -9.90725 -9.90639 -9.90011 -9.89943 -9.88483 -9.87622 -5.06558 -3.47612 -3.47589 -3.47565 -0.91459 -0.77408 -0.77159 -0.68477 -0.67544 -0.67416 -0.66899 -0.66818 -0.62492 -0.56157 -0.54644 -0.54262 -0.53891 -0.53508 -0.47620 -0.46238 -0.44083 -0.42888 -0.40401 -0.40312 -0.39848 -0.39774 -0.39358 -0.37509 -0.37338 -0.36480 -0.36023 -0.34906 -0.34263 -0.33410 -0.32770 -0.32518 -0.32204 -0.30154 -0.30013 -0.28604 -0.27063 -0.26091 -0.25555 -0.23066 -0.22931 -0.22677 -0.22311 -0.20734 -0.04873 -0.04679 -0.04343 -0.03673 0.04284 0.05110 0.06425 0.06897 0.07415 0.08996 0.10116 0.10726 0.11043 0.12098 0.12653 0.13055 0.13117 0.13641 0.13748 0.13844 0.14555 0.14621 0.15924 0.16627 0.17315 0.17937 0.18600 0.19915 0.20172 0.20805 0.21442 0.21884 0.23199 0.23686 0.24998 0.25359 0.25711 0.26466 0.26757 0.27024 0.27992 0.28768 0.29162 0.30309 0.31499 0.32731 0.32917 0.33819 0.34172 0.34958 0.35543 0.36559 0.36614 0.37211 0.37524 0.38161 0.38324 0.39404 0.40095 0.40200 0.41673 0.42009 0.42309 0.42948 0.43214 0.43728 0.44323 0.45065 0.45558 0.46791 0.48145 0.48881 0.49397 0.51857 0.52925 0.54921 0.56467 0.58033 0.59122 0.60569 0.61889 0.62139 0.62950 0.63459 0.65832 0.66357 0.68134 0.72118 0.72333 0.73312 0.75924 0.77137 0.79574 0.84304 0.84865 0.86036 0.89510 0.90537 0.91202 0.91912 0.93155 0.94548 0.95301 0.96630 0.97780 0.99380 1.00470 1.01758 1.02383 1.04462 1.07159 1.08320 1.11659 1.12074 1.12790 1.14618 1.15017 1.18519 1.19194 1.22928 1.28027 1.28854 1.30722 1.35201 1.38233 1.48482 1.49146 1.66025 5.08247 5.12113 5.15824 5.69213 22.33144 22.34878 22.52703 22.54385 22.55019 22.55665 22.56891 22.60997 22.63573 22.66256 22.66537 22.67954 22.68141 22.77733 22.77937 41.49589 143.06305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si O C 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 H H H H 1.308214 -0.439813 -0.766536 -0.163490 -0.174407 -1.028904 -0.306416 -0.319390 -0.318699 -0.316052 -0.319728 -0.239052 -0.241043 -0.237224 -0.231284 -0.234971 -0.235209 0.239963 0.222301 0.232598 0.249482 0.248004 0.207597 0.217519 0.246485 0.243484 0.224730 0.233368 0.228111 0.228256 0.226674 0.227054 0.229159 0.229674 0.329548 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 Si O C C C C C C C C C C C C C C C 1.308214 -0.110266 -0.304272 -0.163490 -0.174407 -0.298820 0.118699 -0.072905 -0.075215 -0.091322 -0.086360 -0.010941 -0.012788 -0.010550 -0.004230 -0.005813 -0.005535 0.00000 -2.73466656e-01 -8.37300484e-01 -2.41758027e-01 2.16718509e+02 -1.38597386e+01 1.87479113e+02 1.85125427e+01 5.44414145e+00 1.45026204e+02 -14.3205 -9.3318 0.0006 0.0016 0.0017 1.3792 21.7876 34.9086 38.7612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2360 34.8622 38.7527 50.3537 58.8176 71.5096 105.8237 126.8213 144.8525 166.0231 200.8350 208.4999 227.9433 247.7902 262.4429 316.7556 339.8963 390.6495 393.2917 408.0661 438.2536 475.8303 493.8457 614.6857 615.5998 639.8897 683.4115 692.7752 705.7641 707.8505 722.6467 740.0968 751.5246 766.0314 841.7735 843.7247 860.1580 863.9598 925.2489 927.4275 936.9149 954.6344 980.0858 982.3121 987.9305 988.2310 998.8270 999.5750 1022.5618 1023.3362 1032.2151 1074.8276 1076.5685 1100.0013 1103.2495 1112.0133 1173.4216 1173.5186 1187.4268 1197.8288 1201.0940 1275.0043 1293.2425 1310.0163 1313.3144 1322.0145 1363.2777 1364.9926 1375.6750 1417.7218 1419.9540 1435.4128 1446.6518 1450.2973 1470.3852 1471.4512 1477.8520 1575.9016 1577.5209 1596.9481 1597.4453 2961.8893 2969.5995 2982.0174 3032.3269 3072.0546 3083.5697 3090.0528 3109.7933 3112.5147 3113.6808 3115.2824 3128.5548 3128.8379 3140.8038 3140.9519 3158.6793 3159.0717 3556.8406 3.7922 3.8830 4.7601 4.4133 3.8229 2.1752 3.1710 2.0845 1.2947 3.6544 3.0135 3.4276 5.2973 4.8874 3.3843 1.5247 2.4677 2.7552 2.7788 5.2537 6.0601 3.3552 3.9353 6.4244 6.4143 4.6796 4.6096 4.0380 1.8468 1.7966 1.9614 1.6970 1.8144 2.0035 1.4200 1.4104 1.2482 1.2459 1.3616 1.3632 3.0568 1.7014 1.4095 1.4357 6.0371 5.5500 1.3131 1.3122 3.0455 2.9403 4.1698 1.7257 1.7109 2.6404 2.8259 1.1383 1.0586 1.0569 1.2745 1.1289 1.1552 1.2134 1.2154 1.4516 1.4164 1.2203 4.3217 5.0494 1.2019 2.1203 2.1261 1.0853 1.0596 1.0566 2.0176 1.9830 1.0843 5.4399 5.5331 5.7907 5.8331 1.0669 1.0603 1.0343 1.0964 1.0983 1.0982 1.0985 1.0871 1.0855 1.0875 1.0860 1.0908 1.0907 1.0957 1.0956 1.1015 1.1015 1.0661 0.0009 0.0028 0.0042 0.0066 0.0078 0.0066 0.0209 0.0198 0.0160 0.0593 0.0716 0.0878 0.1622 0.1768 0.1373 0.0901 0.1680 0.2477 0.2532 0.5154 0.6858 0.4476 0.5655 1.4302 1.4322 1.1289 1.2685 1.1418 0.5420 0.5304 0.6035 0.5477 0.6038 0.6927 0.5928 0.5915 0.5441 0.5479 0.6868 0.6908 1.5810 0.9136 0.7977 0.8162 3.4716 3.1935 0.7718 0.7725 1.8762 1.8141 2.6176 1.1746 1.1683 1.8824 2.0266 0.8293 0.8588 0.8576 1.0588 0.9544 0.9819 1.1622 1.1977 1.4678 1.4394 1.2566 4.7323 5.5431 1.3402 2.5109 2.5257 1.3175 1.3065 1.3094 2.5700 2.5297 1.3953 7.9597 8.1127 8.7009 8.7701 5.5144 5.5092 5.4190 5.9398 6.1071 6.1523 6.1798 6.1943 6.1961 6.2117 6.2099 6.2903 6.2910 6.3682 6.3686 6.4751 6.4765 7.9464 0.0578 0.0053 0.8438 0.2855 0.0894 4.2940 2.5869 0.4637 0.1233 2.0974 1.5586 1.0901 0.1406 1.8086 8.8180 79.1480 68.1395 0.1705 0.0062 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