Gaussian 09 GINC-KIMIK2076 CBGUSER 000114649 EM64L-G09RevD.01 22-Aug-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 196.19069999999994 0 1 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23902.inp" -scrdir="/scratch/" chk=000114649.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 28 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 2 3 4 5 7 8 9 6 15 16 13 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 14 33 34 35 36 1.6776 1.6771 1.6781 1.8787 1.4203 1.4203 1.4207 1.5027 1.0961 1.0963 1.3417 1.0882 1.5139 1.0968 1.0966 1.5139 1.0966 1.0968 1.5138 1.097 1.097 1.0935 1.095 1.0951 1.0935 1.0951 1.0951 1.0936 1.095 1.0951 1.4927 1.0869 1.0943 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 1 1 1 6 6 15 5 5 13 2 2 2 10 10 18 3 3 3 11 11 20 4 4 4 12 12 22 7 7 7 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 6 6 14 13 13 13 34 34 35 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 8 9 6 15 16 15 16 16 13 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 108.9338 108.6688 110.0049 109.3068 110.586 109.3083 119.5029 119.5811 119.3714 114.0925 108.673 108.6624 108.1739 110.7046 106.2219 123.7984 117.2141 118.9591 109.0066 110.4511 110.5102 109.1249 108.8669 108.8498 109.0096 110.4749 110.4249 108.8924 109.1507 108.8585 109.008 110.4149 110.4064 109.0867 109.0831 108.8148 110.9641 110.6237 110.6186 108.8116 108.8027 106.9053 110.9664 110.6142 110.6264 108.8024 108.8111 106.9054 110.9612 110.6273 110.6196 108.8095 108.8088 106.8995 123.8459 119.597 116.5566 109.8856 112.3071 109.9016 108.1494 108.3291 108.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 15 15 16 16 5 5 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 8 8 8 9 9 9 6 15 16 6 15 16 6 15 16 10 18 19 11 20 21 12 22 23 13 17 13 17 13 17 14 33 14 33 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 178.6356 59.6327 -59.9998 -179.0017 -60.398 59.9887 59.9341 -58.8345 -179.9998 -60.7596 178.4585 63.2831 59.6121 -61.1699 -176.3452 179.9979 59.2159 -55.9594 179.9925 -60.1211 60.3871 -179.9959 -60.379 60.1 -179.9964 -60.1782 60.195 122.6648 -59.297 -116.2757 61.7625 -0.2737 177.7645 179.2629 -1.0241 1.2568 -179.0302 -179.9911 -59.1168 59.1492 59.3058 -179.8199 -61.5539 -59.3719 61.5025 179.7685 179.9749 -59.1673 59.0978 59.3814 -179.7607 -61.4956 -59.3365 61.5214 179.7864 -179.9946 -59.1224 59.1393 59.3687 -179.7591 -61.4974 -59.3704 61.5018 179.7635 120.3761 -0.0511 -120.5063 -59.3449 -179.7721 59.7727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42554 LenC2= 8071 LenP2D= 25089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.67D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00184 0.00284 0.00412 0.00571 0.00585 0.00590 0.00716 0.00867 0.01472 0.01652 0.01772 0.01906 0.02716 0.02866 0.04379 0.05401 0.05522 0.05601 0.05664 0.05746 0.05755 0.05758 0.05785 0.05817 0.05839 0.05883 0.05933 0.06059 0.06983 0.07198 0.07277 0.07918 0.08621 0.10821 0.11147 0.11262 0.11542 0.12751 0.13430 0.13658 0.13666 0.14037 0.15878 0.15962 0.15986 0.15994 0.15998 0.16001 0.16001 0.16003 0.16010 0.16024 0.16059 0.16091 0.16179 0.16497 0.18077 0.20923 0.21091 0.21852 0.21994 0.22093 0.22207 0.22972 0.23161 0.24351 0.25097 0.30801 0.31052 0.31482 0.32171 0.33454 0.33933 0.34027 0.34034 0.34040 0.34056 0.34098 0.34147 0.34168 0.34231 0.34231 0.34232 0.34240 0.34251 0.34291 0.34321 0.34335 0.34400 0.34408 0.34524 0.34899 0.35117 0.35233 0.36755 0.38550 0.38645 0.42369 0.42558 0.42964 0.58252 RFO step: Lambda=-9.45988603D-08. 1 2 3 0.00234764 0.00000456 0.00000000 0.00000157 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.24828 3.25450 3.26255 3.59760 2.77744 2.77543 2.78228 2.86244 2.09709 2.09059 2.56992 2.08050 2.88926 2.09789 2.09654 2.89012 2.09862 2.09807 2.88917 2.09590 2.09691 2.09093 2.08485 2.08548 2.09093 2.08519 2.08532 2.09080 2.08588 2.08577 2.85797 2.08275 2.09351 2.08690 2.09327 1.78375 1.94913 1.99825 1.93682 1.96781 1.83180 2.19725 2.18667 2.19447 1.97857 1.85117 1.90255 1.93131 1.93638 1.85815 2.17990 2.02941 2.07383 1.88017 1.91290 1.91774 1.93086 1.93074 1.89155 1.88373 1.90929 1.92483 1.92822 1.93654 1.88140 1.88756 1.91587 1.90522 1.93966 1.93171 1.88373 1.92935 1.92314 1.92521 1.89955 1.89710 1.88868 1.92994 1.92673 1.92225 1.90002 1.89695 1.88708 1.92827 1.92592 1.92868 1.89506 1.89632 1.88864 2.18058 2.07127 2.03129 1.94276 1.94341 1.94096 1.88467 1.86244 1.88635 -2.69483 1.51690 -0.56164 -2.77814 -0.69801 1.35120 0.80092 -1.17695 2.97567 -1.01091 -3.13356 1.15511 1.01865 -1.10401 -3.09852 3.12892 1.00626 -0.98825 2.95009 -1.23122 0.84553 2.84668 -1.33777 0.72864 -2.84091 -0.72206 1.33941 2.13559 -0.99532 -2.07044 1.08184 -0.01191 3.14037 -3.13987 0.01266 -0.00922 -3.13987 3.13231 -1.05053 1.03367 1.04177 -3.14106 -1.05686 -1.05451 1.04584 3.13004 3.11175 -1.06778 1.01483 1.02495 3.12861 -1.07196 -1.06068 1.04298 3.12559 -3.11568 -1.01983 1.06829 1.06344 -3.12390 -1.03578 -1.02944 1.06641 -3.12865 2.11350 0.00947 -2.09545 -1.03881 3.14036 1.03543 0.00003 0.00002 0.00010 0.00000 0.00003 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 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 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00024 0.00001 -0.00007 0.00000 -0.00002 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00001 0.00012 -0.00014 0.00027 -0.00014 0.00012 0.00000 -0.00035 0.00011 -0.00027 -0.00003 0.00001 0.00005 0.00011 0.00003 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00005 -0.00006 -0.00010 0.00010 0.00010 -0.00008 -0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00007 -0.00007 -0.00011 0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00008 0.00031 0.00042 0.00217 0.00204 0.00194 0.00084 0.00105 0.00089 -0.00058 -0.00048 -0.00047 -0.00043 -0.00033 -0.00031 -0.00054 -0.00044 -0.00043 -0.00108 -0.00107 -0.00111 -0.00154 -0.00158 -0.00163 0.00014 0.00004 0.00017 -0.00122 -0.00126 -0.00148 -0.00152 -0.00130 -0.00134 -0.00004 0.00011 0.00000 0.00016 -0.00029 -0.00025 -0.00026 -0.00024 -0.00020 -0.00021 -0.00027 -0.00023 -0.00024 -0.00019 -0.00016 -0.00015 -0.00014 -0.00011 -0.00010 -0.00009 -0.00007 -0.00006 0.00011 0.00015 0.00010 0.00011 0.00015 0.00009 0.00016 0.00020 0.00015 0.00013 0.00016 0.00015 -0.00003 0.00001 -0.00001 0.00007 -0.00003 0.00017 -0.00003 0.00007 0.00004 -0.00015 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00024 -0.00002 -0.00019 -0.00013 0.00007 0.00002 -0.00036 0.00012 -0.00002 0.00002 0.00004 -0.00006 0.00012 -0.00012 0.00000 -0.00011 0.00009 0.00002 0.00003 -0.00007 -0.00003 0.00005 0.00003 -0.00001 0.00002 -0.00012 0.00003 -0.00001 0.00002 0.00007 0.00013 0.00003 0.00005 -0.00007 -0.00010 -0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00025 -0.00023 -0.00011 0.00180 0.00185 0.00184 -0.00107 -0.00127 -0.00130 -0.00091 -0.00110 -0.00109 -0.00068 -0.00087 -0.00086 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0.00008 -0.00002 0.00007 0.00001 0.00002 0.00013 0.00015 -0.00015 -0.00012 -0.00003 0.00002 0.00006 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00008 -0.00003 0.00000 -0.00003 -0.00001 0.00005 -0.00010 -0.00008 0.00007 0.00005 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00017 0.00008 0.00031 0.00397 0.00389 0.00378 -0.00023 -0.00022 -0.00041 -0.00149 -0.00158 -0.00156 -0.00111 -0.00120 -0.00118 -0.00132 -0.00141 -0.00139 -0.00138 -0.00134 -0.00145 -0.00330 -0.00340 -0.00344 0.00001 -0.00009 0.00005 -0.00056 -0.00066 -0.00066 -0.00077 -0.00047 -0.00058 -0.00005 0.00009 0.00006 0.00020 -0.00050 -0.00044 -0.00046 -0.00041 -0.00036 -0.00038 -0.00049 -0.00043 -0.00045 -0.00041 -0.00036 -0.00034 -0.00021 -0.00017 -0.00015 -0.00026 -0.00021 -0.00019 0.00015 0.00020 0.00011 0.00007 0.00012 0.00002 0.00028 0.00033 0.00024 -0.00016 -0.00010 -0.00014 -0.00030 -0.00025 -0.00028 3.24839 3.25452 3.26297 3.59758 2.77744 2.77546 2.78211 2.86242 2.09707 2.09059 2.56995 2.08048 2.88930 2.09787 2.09655 2.89013 2.09856 2.09806 2.88932 2.09590 2.09694 2.09092 2.08484 2.08548 2.09093 2.08519 2.08531 2.09078 2.08587 2.08577 2.85797 2.08274 2.09351 2.08690 2.09327 1.78390 1.94909 1.99818 1.93656 1.96814 1.83168 2.19701 2.18680 2.19410 1.97870 1.85095 1.90246 1.93144 1.93631 1.85827 2.17982 2.02948 2.07384 1.88020 1.91277 1.91771 1.93094 1.93079 1.89154 1.88374 1.90913 1.92492 1.92821 1.93660 1.88141 1.88758 1.91599 1.90537 1.93951 1.93159 1.88371 1.92937 1.92320 1.92516 1.89955 1.89708 1.88866 1.92991 1.92681 1.92222 1.90003 1.89693 1.88708 1.92831 1.92581 1.92860 1.89513 1.89637 1.88866 2.18055 2.07124 2.03134 1.94274 1.94339 1.94101 1.88465 1.86244 1.88636 -2.69500 1.51698 -0.56133 -2.77417 -0.69412 1.35498 0.80069 -1.17718 2.97527 -1.01240 -3.13514 1.15356 1.01754 -1.10521 -3.09969 3.12759 1.00485 -0.98964 2.94870 -1.23255 0.84408 2.84339 -1.34117 0.72520 -2.84091 -0.72215 1.33946 2.13503 -0.99598 -2.07111 1.08107 -0.01238 3.13979 -3.13992 0.01275 -0.00916 -3.13967 3.13181 -1.05097 1.03321 1.04136 -3.14142 -1.05724 -1.05500 1.04541 3.12959 3.11134 -1.06814 1.01449 1.02474 3.12844 -1.07211 -1.06094 1.04277 3.12540 -3.11553 -1.01962 1.06840 1.06350 -3.12377 -1.03575 -1.02916 1.06675 -3.12842 2.11334 0.00937 -2.09559 -1.03911 3.14011 1.03515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.009959 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234748e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 2 3 4 5 7 8 9 6 15 16 13 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 14 33 34 35 36 1.7189 1.7222 1.7265 1.9038 1.4698 1.4687 1.4723 1.5147 1.1097 1.1063 1.3599 1.101 1.5289 1.1102 1.1094 1.5294 1.1105 1.1103 1.5289 1.1091 1.1096 1.1065 1.1033 1.1036 1.1065 1.1034 1.1035 1.1064 1.1038 1.1037 1.5124 1.1021 1.1078 1.1043 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 1 1 1 6 6 15 5 5 13 2 2 2 10 10 18 3 3 3 11 11 20 4 4 4 12 12 22 7 7 7 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 6 6 14 13 13 13 34 34 35 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 8 9 6 15 16 15 16 16 13 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 102.2016 111.6767 114.4913 110.9719 112.7471 104.9541 125.893 125.2872 125.7339 113.3638 106.0644 109.0082 110.6558 110.9463 106.4644 124.899 116.2764 118.8218 107.7258 109.601 109.8784 110.6299 110.6232 108.3779 107.9296 109.3943 110.2848 110.4791 110.9553 107.7965 108.1491 109.7711 109.161 111.1342 110.6789 107.9299 110.5433 110.1876 110.3063 108.8364 108.6959 108.2136 110.5773 110.3933 110.1366 108.8632 108.6875 108.1219 110.4816 110.3469 110.5051 108.5791 108.6509 108.2112 124.9378 118.6749 116.3845 111.3119 111.3494 111.2086 107.9836 106.7099 108.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 15 15 16 16 5 5 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 7 7 7 8 8 8 9 9 9 6 15 16 6 15 16 6 15 16 10 18 19 11 20 21 12 22 23 13 17 13 17 13 17 14 33 14 33 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 -154.4026 86.9122 -32.1794 -159.1757 -39.9928 77.4181 45.8893 -67.4343 170.4935 -57.9208 -179.5399 66.1832 58.3641 -63.2551 -177.5319 179.2737 57.6545 -56.6224 169.0275 -70.5436 48.4451 163.103 -76.6484 41.7478 -162.7722 -41.3711 76.7427 122.3601 -57.0276 -118.6277 61.9846 -0.6824 179.9299 -179.9014 0.7253 -0.5281 -179.9014 179.468 -60.1907 59.225 59.6891 -179.9696 -60.5539 -60.419 59.9223 179.338 178.2899 -61.1792 58.1456 58.7253 179.2563 -61.4189 -60.7725 59.7585 179.0832 -178.5153 -58.4317 61.2088 60.9304 -178.986 -59.3456 -58.9826 61.101 -179.2586 121.0946 0.5429 -120.0605 -59.5192 179.9291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.19069999999994 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677599 0.000000 1.677073 2.729965 0.000000 1.678061 2.726253 2.736673 0.000000 1.878683 2.915506 2.925349 2.903467 0.000000 2.844749 3.413904 3.415451 4.244890 1.502745 0.000000 2.679255 1.420302 4.061864 3.249767 3.403105 3.964263 0.000000 2.679853 4.062579 1.420315 3.271673 3.417590 3.962250 5.305703 0.000000 2.678259 3.250587 3.254387 1.420748 4.247758 5.479945 3.794364 3.807251 0.000000 3.983119 2.389491 5.092240 4.614193 4.761054 5.020154 1.513895 6.449289 4.875604 0.000000 3.983195 5.091918 2.389542 4.634031 4.776881 5.020397 6.448548 1.513890 4.886573 7.406500 0.000000 3.982903 4.614056 4.623770 2.389819 5.255310 6.632976 4.874054 4.899171 1.513835 5.952161 5.977659 0.000000 3.917210 4.078462 4.666335 5.253453 2.510262 1.341670 4.260385 5.300114 6.497315 5.096710 6.315615 7.608329 0.000000 5.160212 5.153868 5.622828 6.623454 3.904714 2.501856 5.390461 6.229358 7.803908 5.944401 6.999244 8.995757 1.492743 0.000000 2.459562 3.833483 3.149487 3.107450 1.096091 2.118290 4.390955 3.160344 4.470741 5.799538 4.547118 5.304549 3.173113 4.472809 0.000000 2.459592 3.154475 3.840106 3.081871 1.096347 2.150625 3.161369 4.393784 4.450179 4.550811 5.807003 5.273037 2.638211 4.130359 1.753510 0.000000 3.137014 3.794369 3.134563 4.644340 2.222169 1.088179 4.629002 3.535588 5.763042 5.588046 4.334702 7.001753 2.097144 2.715335 2.559996 3.110327 0.000000 2.933987 2.075788 4.409010 2.886002 3.790985 4.666266 1.096820 5.534568 3.262069 2.140777 6.756545 4.092855 5.051228 6.298137 4.629332 3.413098 5.370595 0.000000 2.936849 2.076312 4.426217 3.639602 2.990249 3.422530 1.096557 5.558237 4.486715 2.137277 6.783874 5.480160 3.466965 4.641899 4.017272 2.522356 4.264396 1.783992 0.000000 2.937319 4.424877 2.075942 3.662729 3.007460 3.417538 5.557509 1.096624 4.500593 6.782397 2.137649 5.507286 4.741324 5.638115 2.518684 4.023367 2.957271 5.850303 5.595386 0.000000 2.934482 4.411846 2.075498 2.911713 3.801822 4.662056 5.535161 1.096847 3.279878 6.759196 2.141123 4.125431 5.989775 7.058756 3.418792 4.621379 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22058 0.89640 1.08344 0.83488 0.08857 1.97616 1.97444 1.97269 0.00973 0.01063 0.01247 0.44724 0.42077 0.38980 0.13084 0.07251 0.14333 1.13216 0.85972 0.91458 0.94258 1.27748 1.01740 1.19703 0.50472 0.24751 0.46821 1.13216 0.85972 0.91411 0.94460 1.27198 1.02667 1.19323 0.50602 0.25267 0.46565 1.13217 0.85968 0.91376 0.94925 1.03463 1.26704 1.18717 0.26052 0.50554 0.47123 1.17411 0.81426 0.69859 0.83180 0.90942 0.91979 0.92576 0.18959 0.30078 0.22703 1.17443 0.81409 0.75427 0.44017 0.89100 0.87641 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0.26034 0.51266 0.26579 0.0365 -0.0380 1.4689 1.4698 -86.5210 -84.9852 -101.3275 1.6685 -1.5742 -0.1322 4.4235 5.9594 -10.3829 1.6685 -1.5742 -0.1322 -5.8141 2.7278 1.0001 0.9448 -3.7573 -6.5025 -7.4942 -0.6559 -0.1153 6.0142 -3012.9191 -1949.8284 -617.3932 -8.0929 -28.3401 15.2665 2.2935 -15.9882 2.7695 -849.9376 -635.8951 -441.0237 -6.5655 1.2699 5.1835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.718914 0.000000 1.722206 2.678059 0.000000 1.726468 2.850908 2.841664 0.000000 1.903769 3.048310 3.020897 2.881201 0.000000 2.864600 3.524128 3.491506 4.249306 1.514737 0.000000 2.842034 1.469757 4.066554 3.760766 3.504702 3.802184 0.000000 2.836438 4.078359 1.468692 3.352856 3.812780 4.380487 5.468562 0.000000 2.849118 3.420343 3.577264 1.472318 4.314970 5.610728 4.339136 3.960205 0.000000 4.086951 2.422017 4.939794 5.055941 4.899863 4.924814 1.528931 6.389571 5.370897 0.000000 4.076605 4.940192 2.424677 4.660110 5.191808 5.518739 6.382180 1.529387 4.960284 7.029529 0.000000 4.087423 4.693324 4.991883 2.430540 5.175846 6.607222 5.331466 5.211137 1.528881 6.420226 6.272629 0.000000 3.959047 4.221075 4.748895 5.284003 2.549709 1.359946 4.030551 5.725560 6.619773 5.000085 6.813602 7.523052 0.000000 5.213247 5.278404 5.704782 6.677641 3.965564 2.548029 5.033193 6.660667 7.974295 5.670718 7.540530 8.964549 1.512370 0.000000 2.454603 3.932774 3.226629 3.012030 1.109733 2.170682 4.548388 3.577674 4.469950 5.955536 5.038163 5.198977 3.261509 4.588148 0.000000 2.494026 3.328685 3.939669 3.049348 1.106294 2.171738 3.382087 4.768255 4.432369 4.863606 6.182012 5.040929 2.689582 4.201515 1.775190 0.000000 3.122917 3.825790 3.161891 4.637267 2.232283 1.100956 4.372741 3.922342 5.926754 5.321032 4.862502 7.063170 2.122536 2.770540 2.611344 3.135368 0.000000 3.191362 2.118341 4.644181 3.594792 3.824358 4.429498 1.110155 5.936972 4.025205 2.183147 6.957456 4.747232 4.637927 5.780444 4.783072 3.434514 5.136699 0.000000 3.041343 2.121306 4.299594 4.154709 3.064758 3.074591 1.109440 5.675563 5.018672 2.182522 6.678495 5.956019 3.038096 4.026176 4.168753 2.867667 3.777978 1.799983 0.000000 3.227315 4.649332 2.115086 3.828096 3.619443 4.050578 5.921208 1.110541 4.696248 6.945210 2.181921 5.812322 5.398493 6.275977 3.151775 4.633734 3.512707 6.411856 5.928829 0.000000 2.998342 4.341258 2.126111 2.890618 4.082691 4.965589 5.711766 1.110253 3.288429 6.725501 2.187746 4.378458 6.305636 7.394313 3.737666 4.879011 4.702071 5.983466 6.019584 1.794339 0.000000 3.002249 2.964614 3.779882 2.121923 4.631520 5.777068 3.764401 4.460985 1.109100 4.577745 5.301551 2.188686 6.672509 7.959214 5.022403 4.699855 6.109605 3.429834 4.622735 5.292723 3.983142 0.000000 3.237584 3.931434 3.408042 2.114585 4.816896 6.028994 5.072974 3.465773 1.109635 5.992984 4.249751 2.183331 7.162590 8.447336 4.836885 5.141942 6.156601 4.926485 5.757417 4.317081 2.671583 1.794196 0.000000 4.974369 3.395023 5.963677 5.860110 5.532714 5.486771 2.179269 7.415937 6.194509 1.106472 8.109553 7.091224 5.305937 5.878396 6.620941 5.321487 5.996922 2.528809 2.533033 7.914085 7.734371 5.391078 6.912220 0.000000 4.262999 2.673388 4.791742 5.507483 5.022702 4.761663 2.172328 6.249540 5.918087 1.103253 6.732973 7.115580 4.829833 5.262113 6.068032 5.181703 4.964083 3.097903 2.522821 6.763647 6.753483 5.189823 6.397965 1.797138 0.000000 4.368084 2.667428 5.095793 5.099551 5.516348 5.725052 2.174090 6.480818 5.105831 1.103590 7.000719 6.145461 5.962409 6.693423 6.502604 5.515781 6.054523 2.529327 3.098547 7.183583 6.716477 4.166921 5.662551 1.795834 1.787789 0.000000 4.963812 5.972358 3.396800 5.335744 5.938894 6.310872 7.415745 2.180100 5.583991 8.116178 1.106473 6.753797 7.631113 8.350213 5.608548 6.928097 5.629288 7.939078 7.689100 2.521479 2.541661 6.057595 4.763966 9.193688 7.836877 8.073598 0.000000 4.232594 4.810231 2.688308 4.683568 5.660656 6.075837 6.270294 2.175478 4.676244 6.766794 1.103433 6.027032 7.332348 8.097076 5.645170 6.567631 5.510789 6.802183 6.737985 3.099208 2.530828 4.864200 3.880627 7.869689 6.514532 6.572234 1.797586 0.000000 4.376722 5.062594 2.659731 5.297381 5.319422 5.336531 6.433405 2.172266 5.737903 6.954811 1.103501 7.123378 6.549597 7.072284 5.264614 6.369583 4.523101 7.154738 6.629952 2.530691 3.100928 5.963661 5.141146 8.015889 6.494478 7.018527 1.795668 1.786827 0.000000 4.974032 5.388240 5.717759 3.401429 6.217091 7.613222 6.025441 5.884226 2.178390 6.942614 6.762542 1.106404 8.533020 9.950677 6.264286 6.104121 8.024048 5.412028 6.766138 6.590039 5.006083 2.542824 2.523750 7.606668 7.664220 6.506722 7.197225 6.366650 7.661549 0.000000 4.392943 5.329475 5.188049 2.671226 5.233229 6.717175 6.042830 5.143991 2.174719 7.247284 6.274650 1.103799 7.694339 9.156476 5.023336 5.138195 7.144116 5.517514 6.533181 5.596312 4.205953 3.103249 2.534006 7.936146 7.880349 7.066037 6.606958 6.171530 7.181871 1.794634 0.000000 4.243151 4.679442 5.453670 2.696187 5.091264 6.519606 5.015280 5.871840 2.176682 6.144003 7.036192 1.103742 7.269677 8.736787 5.229522 4.726945 7.128717 4.255484 5.583555 6.393855 5.147791 2.531694 3.101083 6.669478 6.950887 5.945036 7.597613 6.835323 7.800721 1.795396 1.788327 0.000000 4.240687 4.411882 5.348246 5.321465 2.769185 2.121930 3.930531 6.359100 6.634539 4.981750 7.556052 7.361797 1.102142 2.232365 3.518600 2.444129 3.095982 4.313661 2.877476 6.087963 6.793661 6.664603 7.320423 5.116059 5.023999 5.961880 8.379961 8.010438 7.401387 8.379636 7.557268 6.954755 0.000000 5.625748 5.347083 6.184343 7.120632 4.604502 3.279219 4.872559 7.289159 8.319504 5.251088 8.098611 9.330836 2.175419 1.107839 5.383628 4.729030 3.547074 5.652251 3.866842 7.036642 8.025743 8.160185 8.844986 5.304892 4.795810 6.317469 8.985084 8.541877 7.598926 10.268584 9.638838 9.042348 2.605622 0.000000 5.274237 5.412886 5.421605 6.844871 4.208840 2.694634 5.420851 6.279050 8.114286 5.975993 6.990487 9.221316 2.173223 1.104341 4.727850 4.699440 2.453911 6.281646 4.535623 5.853937 7.128482 8.123115 8.450547 6.327446 5.409373 6.930027 7.764009 7.599399 6.402861 10.184052 9.387385 9.120716 3.137511 1.789507 0.000000 6.068218 6.265901 6.604313 7.421960 4.599911 3.272488 5.967924 7.447977 8.778817 6.662547 8.378835 9.669847 2.174028 1.107712 5.067934 4.723805 3.541189 6.617835 4.914478 6.946043 8.147940 8.835460 9.276798 6.785817 6.309745 7.704796 9.117396 9.008090 7.921693 10.693842 9.783365 9.395882 2.602847 1.777644 1.790494 0.000000 0.5602670 0.3541545 0.2879175 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= 186 186 186 186 187 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42554 LenC2= 8019 LenP2D= 24713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -908.027109892081 -908.154727911517 -0.127618019437 -908.475741269720 -0.321013358203 -908.488279775395 -0.012538505675 -908.496749689756 -0.008469914361 -908.497234278245 -0.000484588490 -908.497254565203 -0.000020286958 -908.497257355871 -0.000002790668 -908.497234961954 0.000022393917 -908.497235201747 -0.000000239793 -908.497235191336 0.000000010411 -908.497235248223 -0.000000056887 -908.497235255265 -0.000000007042 -908.497235255309 -0.000000000044 -908.497235255352 -0.000000000043 -908.497235255 15 9.053689893405e+02 -4.342391454785e+03 1.424574451262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43687909e-02 -1.49585787e-02 5.77903190e-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 36 14 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025391404 0.004278505 0.012213213 0.002517495 0.011076550 -0.025290944 -0.003820727 -0.008474477 -0.025552433 -0.004765736 0.001364932 0.024238349 0.002163190 0.002141022 0.003717227 0.010721437 -0.000231612 0.002778343 -0.005383846 -0.021672272 -0.000259135 0.007138973 0.021351517 0.000791457 0.025335967 -0.007057242 -0.002524285 -0.000600307 -0.000506588 -0.006661066 -0.000192505 0.001161685 -0.006501149 0.001302691 -0.000640230 0.006123566 -0.006101157 -0.000136149 -0.003270954 -0.001981792 -0.000304592 0.000203296 0.005608276 0.005356396 0.005845786 -0.001505905 -0.004735291 0.003999760 0.001070013 0.005999094 -0.005679052 0.006186272 -0.002821918 0.007448514 -0.006375828 0.000362214 0.008139477 -0.005609094 0.002661005 0.008675454 0.006310195 -0.000898761 0.007544674 -0.001557014 -0.004781482 -0.007980666 0.001276002 0.005460838 -0.007655547 -0.001677591 -0.007200498 0.002878267 -0.005458459 0.002017112 -0.001995080 0.005411628 -0.000967514 -0.002890767 0.002164336 0.006834842 0.003208069 0.005125347 -0.001802061 -0.002852653 -0.005583301 0.001241616 -0.002175714 0.006695360 -0.001750179 -0.003385448 0.001628606 0.005533356 0.002943110 -0.001496853 -0.005693243 0.002472158 0.000204154 -0.007691733 0.005676548 -0.006108162 -0.005089820 -0.004594447 0.001387288 0.004708966 -0.003311817 -0.008637546 0.000906012 0.003683886 0.025552433 0.007748465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -908.514862662751 -908.514949664390 -0.000087001638 -908.514949768989 -0.000000104599 -908.515000919549 -0.000051150560 -908.515001078223 -0.000000158674 -908.515001461095 -0.000000382872 -908.515001552230 -0.000000091136 -908.515001558547 -0.000000006316 -908.515001558988 -0.000000000441 -908.515001559046 -0.000000000059 -908.515001559044 0.000000000002 -908.515001559 11 9.042468000912e+02 -4.286371471784e+03 1.397502657758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 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 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 -65.517028 -18.747204 -18.745049 -18.743438 -9.944139 -9.943512 -9.943043 -9.901415 -9.898738 -9.893430 -9.888169 -9.881755 -9.879288 -9.878702 -5.132021 -3.543911 -3.543154 -3.540968 -0.914516 -0.891856 -0.890236 -0.720920 -0.679159 -0.669640 -0.666626 -0.656751 -0.580820 -0.554868 -0.546392 -0.540452 -0.491503 -0.476078 -0.434244 -0.427795 -0.412073 -0.410115 -0.404326 -0.394902 -0.392743 -0.370502 -0.358794 -0.352918 -0.348693 -0.343245 -0.336179 -0.332124 -0.327036 -0.325121 -0.316500 -0.315343 -0.309520 -0.306001 -0.298618 -0.268867 -0.256997 -0.238737 -0.225419 -0.221425 -0.215944 -0.200683 -0.015358 0.019197 0.053536 0.058524 0.073015 0.084018 0.093908 0.104014 0.109936 0.112216 0.116128 0.123966 0.133668 0.137362 0.142950 0.145452 0.154430 0.156646 0.160679 0.170120 0.173622 0.174669 0.180917 0.183272 0.184519 0.185177 0.188490 0.192377 0.194964 0.198857 0.200916 0.201618 0.209628 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1.31631 0.64601 0.76512 0.94138 0.44280 -0.12556 0.43863 0.34712 0.66521 -0.22230 0.08029 0.00899 0.29499 -0.15327 0.14337 -0.18805 -0.23915 0.24045 -0.11068 0.06761 -0.02174 0.10121 0.08747 0.04016 -0.03160 -0.01164 0.02109 0.01465 -0.01665 -0.06897 -0.01111 -0.00933 0.01050 -0.11545 -0.03793 0.03640 0.01489 -0.05970 -0.02259 -0.00799 0.00349 0.00398 -0.00375 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74953 1.22059 0.89641 1.08418 0.82921 0.13354 1.97436 1.97246 1.97240 0.01066 0.01179 0.01226 0.42665 0.39509 0.39344 0.14504 0.11453 0.14141 1.13225 0.85966 0.91985 0.94618 1.22121 1.03244 1.19641 0.47956 0.30137 0.49485 1.13226 0.85966 0.91962 0.94823 1.23231 1.01737 1.19941 0.49621 0.28644 0.49570 1.13227 0.85965 0.91856 0.95153 1.00278 1.25571 1.18735 0.27715 0.51911 0.49917 1.17417 0.81429 0.69897 0.83329 0.89258 0.91778 0.91574 0.16615 0.29721 0.23480 1.17447 0.81414 0.75362 0.46074 0.87819 0.87071 0.82466 0.00512 0.13648 0.18047 1.17444 0.81429 0.74601 0.59849 0.89730 0.74944 0.92152 0.14311 0.05370 0.12095 1.17445 0.81430 0.74614 0.59129 0.90383 0.74548 0.91757 0.15486 0.04580 0.11690 1.17444 0.81430 0.74654 0.59108 0.72830 0.93532 0.90398 0.03324 0.16085 0.10942 1.17425 0.81435 0.72831 0.67155 0.92790 0.90781 0.87544 0.23124 0.18812 0.13750 1.17425 0.81435 0.72843 0.67115 0.92786 0.90560 0.87721 0.23394 0.18359 0.13978 1.17425 0.81435 0.72794 0.67143 0.90115 0.92215 0.88749 0.17752 0.22610 0.15761 1.17448 0.81420 0.75648 0.47339 0.88999 0.86491 0.81687 0.02022 0.16306 0.19930 1.17423 0.81437 0.72679 0.70883 0.88537 0.92253 0.91147 0.16220 0.22528 0.20414 0.50140 0.23828 0.50507 0.23697 0.51409 0.24809 0.51689 0.28606 0.51655 0.26830 0.51675 0.28610 0.51607 0.28206 0.51481 0.27444 0.51683 0.28644 0.50819 0.29657 0.50857 0.25954 0.50897 0.26493 0.50819 0.29573 0.50896 0.26413 0.50877 0.26196 0.50808 0.29194 0.50905 0.26524 0.50939 0.26801 0.51595 0.27152 0.50750 0.27132 0.51012 0.26433 0.50736 0.27107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Si O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.516460 -0.583788 -0.587202 -0.603264 -0.944974 -0.098593 -0.219251 -0.210613 -0.197473 -0.656450 -0.656163 -0.659981 -0.172885 -0.735212 0.260320 0.257962 0.237815 0.197051 0.215151 0.197155 0.201872 0.210752 0.196735 0.195233 0.231887 0.226103 0.196076 0.226910 0.229267 0.199975 0.225714 0.222596 0.212527 0.221174 0.225549 0.221563 0.00000 -1.64736762e-02 -1.48388015e-01 4.82641329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0419 -0.3772 1.2268 1.2841 -84.7698 -84.8827 -100.6192 3.0410 -0.7899 -0.6847 5.3207 5.2079 -10.5286 3.0410 -0.7899 -0.6847 -3.2306 -0.7527 -10.0702 0.7202 -7.1060 -7.7499 -7.3477 -4.7876 -5.7410 1.8303 -3081.0260 -1779.5868 -936.3845 -121.2783 -10.2977 -89.6082 36.1841 -4.5473 36.2727 -836.6707 -709.2153 -460.7080 -2.3534 1.9892 -31.6728 0 -908.5150016 5.483E-9 2.507E-5 3.9558227,3.871943,-7.8277657,2.2609174,-0.5872638,-0.5090851 C01 [X(C10H22O3Si1)] -0.0164737 -0.148388 0.4826413 @ -0.000080195 -0.000006769 -0.000010967 -0.000010343 0.000021446 -0.000080273 -0.000030254 0.000013967 -0.000010892 0.000135230 0.000001413 0.000053984 -0.000005373 -0.000004475 0.000014130 0.000005728 0.000009130 -0.000028782 0.000003370 -0.000053547 0.000044054 0.000051398 0.000013712 0.000015982 -0.000124137 0.000025454 0.000006875 -0.000001040 0.000000683 0.000000482 0.000005037 -0.000009972 -0.000004695 0.000045650 -0.000018947 0.000026506 -0.000009150 -0.000014845 -0.000000282 -0.000003870 0.000008838 -0.000002497 0.000000716 0.000007676 -0.000010647 -0.000000002 0.000001104 -0.000006328 -0.000005010 -0.000001003 -0.000002056 0.000001510 0.000009018 0.000009585 0.000005980 0.000015220 0.000005578 -0.000000625 -0.000004494 -0.000015206 -0.000004228 -0.000002178 -0.000000701 0.000012871 -0.000006728 0.000007847 0.000016500 -0.000001459 0.000002790 0.000004399 -0.000002942 0.000003703 0.000002307 -0.000008472 -0.000001912 0.000003929 -0.000003059 0.000002082 0.000002054 -0.000004877 -0.000003645 0.000006532 -0.000003902 -0.000004389 0.000004077 -0.000004054 -0.000007543 -0.000008953 0.000003214 0.000009300 -0.000012022 0.000006877 0.000004904 -0.000008491 0.000000197 0.000010134 -0.000000688 0.000010726 0.000001945 0.000001525 0.000001636 -0.000009845 0.000000603 0.000001026 -0.000007246 -0.000005034 0.000000389 -0.000011976 196.19069999999994 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000114649 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.19069999999994 0 1 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2589.inp" -scrdir="/scratch/" chk=000114649-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 000114649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 28 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000067 0.077845 0.028807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.986613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.1069804148 192 436 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.718913 0.000000 1.722206 2.678058 0.000000 1.726469 2.850908 2.841664 0.000000 1.903769 3.048310 3.020898 2.881201 0.000000 2.864600 3.524128 3.491506 4.249305 1.514737 0.000000 2.842034 1.469758 4.066555 3.760767 3.504703 3.802184 0.000000 2.836439 4.078359 1.468693 3.352856 3.812781 4.380487 5.468563 0.000000 2.849118 3.420343 3.577264 1.472318 4.314970 5.610727 4.339137 3.960206 0.000000 4.086951 2.422017 4.939794 5.055941 4.899863 4.924814 1.528931 6.389572 5.370897 0.000000 4.076605 4.940191 2.424676 4.660110 5.191808 5.518739 6.382180 1.529386 4.960283 7.029529 0.000000 4.087422 4.693324 4.991883 2.430540 5.175846 6.607221 5.331467 5.211137 1.528881 6.420226 6.272629 0.000000 3.959047 4.221075 4.748894 5.284003 2.549709 1.359946 4.030551 5.725560 6.619773 5.000084 6.813601 7.523052 0.000000 5.213248 5.278404 5.704781 6.677641 3.965564 2.548029 5.033193 6.660668 7.974296 5.670718 7.540530 8.964549 1.512371 0.000000 2.454603 3.932773 3.226629 3.012030 1.109733 2.170681 4.548388 3.577674 4.469950 5.955536 5.038163 5.198976 3.261508 4.588148 0.000000 2.494027 3.328685 3.939669 3.049348 1.106294 2.171738 3.382088 4.768255 4.432369 4.863606 6.182012 5.040929 2.689582 4.201515 1.775189 0.000000 3.122918 3.825790 3.161891 4.637266 2.232282 1.100955 4.372741 3.922342 5.926754 5.321032 4.862502 7.063169 2.122535 2.770540 2.611343 3.135367 0.000000 3.191361 2.118342 4.644181 3.594793 3.824358 4.429498 1.110155 5.936973 4.025206 2.183147 6.957456 4.747232 4.637927 5.780444 4.783072 3.434514 5.136698 0.000000 3.041343 2.121307 4.299594 4.154710 3.064758 3.074591 1.109441 5.675564 5.018673 2.182523 6.678495 5.956019 3.038096 4.026176 4.168753 2.867667 3.777978 1.799983 0.000000 3.227316 4.649332 2.115086 3.828096 3.619444 4.050578 5.921209 1.110540 4.696248 6.945210 2.181920 5.812322 5.398494 6.275978 3.151776 4.633735 3.512708 6.411857 5.928829 0.000000 2.998343 4.341257 2.126111 2.890618 4.082691 4.965589 5.711766 1.110253 3.288429 6.725501 2.187746 4.378458 6.305635 7.394313 3.737666 4.879011 4.702071 5.983467 6.019584 1.794339 0.000000 3.002249 2.964614 3.779883 2.121923 4.631520 5.777068 3.764401 4.460986 1.109101 4.577746 5.301551 2.188686 6.672508 7.959214 5.022403 4.699856 6.109605 3.429834 4.622736 5.292723 3.983143 0.000000 3.237583 3.931434 3.408042 2.114584 4.816896 6.028994 5.072975 3.465773 1.109634 5.992984 4.249751 2.183331 7.162589 8.447336 4.836884 5.141942 6.156601 4.926485 5.757417 4.317080 2.671583 1.794196 0.000000 4.974368 3.395023 5.963677 5.860110 5.532714 5.486771 2.179268 7.415937 6.194509 1.106471 8.109553 7.091223 5.305936 5.878396 6.620940 5.321487 5.996921 2.528808 2.533033 7.914085 7.734371 5.391078 6.912220 0.000000 4.262999 2.673388 4.791742 5.507483 5.022702 4.761663 2.172328 6.249541 5.918087 1.103253 6.732973 7.115579 4.829833 5.262113 6.068032 5.181703 4.964083 3.097902 2.522822 6.763648 6.753483 5.189823 6.397965 1.797138 0.000000 4.368083 2.667428 5.095793 5.099552 5.516348 5.725052 2.174090 6.480819 5.105832 1.103590 7.000719 6.145461 5.962409 6.693423 6.502603 5.515781 6.054523 2.529327 3.098548 7.183583 6.716477 4.166921 5.662550 1.795834 1.787789 0.000000 4.963812 5.972357 3.396799 5.335744 5.938894 6.310872 7.415746 2.180100 5.583991 8.116178 1.106473 6.753797 7.631113 8.350213 5.608547 6.928097 5.629288 7.939078 7.689100 2.521478 2.541661 6.057595 4.763966 9.193688 7.836877 8.073598 0.000000 4.232594 4.810231 2.688308 4.683568 5.660657 6.075837 6.270295 2.175478 4.676244 6.766795 1.103433 6.027033 7.332348 8.097076 5.645170 6.567632 5.510789 6.802184 6.737986 3.099207 2.530828 4.864201 3.880627 7.869689 6.514532 6.572235 1.797586 0.000000 4.376722 5.062594 2.659731 5.297380 5.319422 5.336531 6.433406 2.172265 5.737903 6.954811 1.103501 7.123378 6.549597 7.072284 5.264614 6.369583 4.523101 7.154739 6.629953 2.530691 3.100927 5.963662 5.141146 8.015889 6.494479 7.018528 1.795668 1.786826 0.000000 4.974032 5.388240 5.717760 3.401429 6.217091 7.613222 6.025442 5.884227 2.178390 6.942614 6.762541 1.106405 8.533020 9.950678 6.264286 6.104122 8.024048 5.412028 6.766139 6.590039 5.006084 2.542824 2.523751 7.606668 7.664220 6.506721 7.197225 6.366650 7.661549 0.000000 4.392943 5.329476 5.188050 2.671226 5.233229 6.717175 6.042832 5.143992 2.174719 7.247285 6.274650 1.103799 7.694339 9.156477 5.023336 5.138196 7.144116 5.517515 6.533182 5.596312 4.205953 3.103249 2.534006 7.936146 7.880350 7.066037 6.606958 6.171530 7.181871 1.794635 0.000000 4.243151 4.679443 5.453671 2.696187 5.091264 6.519606 5.015281 5.871840 2.176683 6.144004 7.036191 1.103741 7.269677 8.736788 5.229522 4.726946 7.128717 4.255485 5.583556 6.393856 5.147792 2.531694 3.101083 6.669479 6.950887 5.945037 7.597613 6.835323 7.800721 1.795397 1.788326 0.000000 4.240687 4.411882 5.348246 5.321465 2.769185 2.121930 3.930531 6.359100 6.634539 4.981750 7.556051 7.361796 1.102142 2.232365 3.518599 2.444128 3.095981 4.313662 2.877476 6.087963 6.793661 6.664603 7.320422 5.116059 5.024000 5.961880 8.379960 8.010438 7.401387 8.379637 7.557269 6.954755 0.000000 5.625748 5.347084 6.184343 7.120632 4.604501 3.279219 4.872559 7.289159 8.319504 5.251088 8.098611 9.330835 2.175419 1.107838 5.383628 4.729029 3.547074 5.652251 3.866842 7.036643 8.025742 8.160185 8.844985 5.304892 4.795810 6.317470 8.985083 8.541878 7.598927 10.268584 9.638838 9.042348 2.605622 0.000000 5.274237 5.412886 5.421604 6.844871 4.208839 2.694634 5.420851 6.279050 8.114286 5.975994 6.990486 9.221315 2.173223 1.104341 4.727849 4.699440 2.453910 6.281645 4.535622 5.853937 7.128481 8.123115 8.450546 6.327446 5.409373 6.930027 7.764009 7.599399 6.402861 10.184052 9.387386 9.120716 3.137511 1.789507 0.000000 6.068218 6.265901 6.604312 7.421960 4.599911 3.272488 5.967924 7.447977 8.778817 6.662547 8.378835 9.669847 2.174028 1.107712 5.067934 4.723805 3.541189 6.617835 4.914477 6.946044 8.147940 8.835460 9.276798 6.785816 6.309745 7.704796 9.117395 9.008090 7.921692 10.693842 9.783365 9.395882 2.602847 1.777643 1.790494 0.000000 C10H22O3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.19069999999994 AuxInfo=1/0/N:14,10,11,12,13,7,8,9,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(11,12,13)/CRV:5.3,9.3/rA:36SiOOOCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s4;s7;s8;s9;s6;s13;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5602669 0.3541545 0.2879175 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= 8778 NPrTT= 42554 LenC2= 8019 LenP2D= 24713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -908.066481105519 -908.169493720993 -0.103012615474 -908.483828955538 -0.314335234545 -908.504320944835 -0.020491989296 -908.514237043081 -0.009916098247 -908.515016755667 -0.000779712585 -908.515043796803 -0.000027041136 -908.515046519231 -0.000002722429 -908.514844794788 0.000201724444 -908.514845047477 -0.000000252689 -908.514845194935 -0.000000147458 -908.514845340824 -0.000000145890 -908.514845354796 -0.000000013972 -908.514845355101 -0.000000000305 -908.514845355258 -0.000000000156 -908.514845355237 0.000000000020 -908.514845355 16 9.042474307443e+02 -4.286372488423e+03 1.397503231908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257558. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.86D+02 8.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 4.09D+01 2.42D+00. 108 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 8.27D-02 4.16D-02. 108 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 1.28D-05 4.21D-04. 46 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 7.41D-10 2.48D-06. 4 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 2.11D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 482 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.922 -5.192 140.382 1.030 1.734 119.207 252.482 -19.190 207.163 -0.944 4.593 186.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890S 2017-08-22T08:24:47.000+02:00 -65.51702 -18.74719 -18.74500 -18.74343 -9.94414 -9.94351 -9.94303 -9.90140 -9.89872 -9.89343 -9.88817 -9.88174 -9.87929 -9.87870 -5.13202 -3.54391 -3.54316 -3.54097 -0.91450 -0.89184 -0.89023 -0.72092 -0.67915 -0.66963 -0.66662 -0.65675 -0.58082 -0.55487 -0.54638 -0.54045 -0.49150 -0.47607 -0.43423 -0.42778 -0.41207 -0.41011 -0.40432 -0.39490 -0.39274 -0.37049 -0.35879 -0.35291 -0.34868 -0.34324 -0.33618 -0.33212 -0.32703 -0.32512 -0.31650 -0.31534 -0.30952 -0.30600 -0.29862 -0.26886 -0.25697 -0.23872 -0.22540 -0.22142 -0.21593 -0.20067 -0.01533 0.01923 0.05362 0.05861 0.07307 0.08401 0.09394 0.10404 0.10995 0.11222 0.11613 0.12400 0.13367 0.13739 0.14300 0.14545 0.15444 0.15667 0.16068 0.17012 0.17364 0.17467 0.18091 0.18327 0.18452 0.18518 0.18849 0.19238 0.19499 0.19888 0.20092 0.20163 0.20962 0.21315 0.25451 0.25612 0.25907 0.26760 0.27468 0.27742 0.28129 0.28252 0.28609 0.29020 0.30155 0.30959 0.31021 0.31654 0.32385 0.32746 0.33312 0.34039 0.35351 0.38384 0.39220 0.39909 0.40878 0.42242 0.44387 0.44929 0.46504 0.47049 0.48518 0.49646 0.50811 0.54083 0.55286 0.56378 0.59801 0.62492 0.74491 0.76535 0.77086 0.80542 0.81507 0.83508 0.84689 0.85955 0.87266 0.88977 0.90354 0.91608 0.92476 0.94527 0.95039 0.96449 0.99727 1.01931 1.04214 1.04975 1.05581 1.06538 1.07231 1.07891 1.08528 1.08666 1.08756 1.09123 1.10498 1.11022 1.11524 1.13727 1.15691 1.16605 1.18687 1.26762 1.27498 1.28234 1.29787 1.34128 1.35303 1.57198 1.64108 1.73775 4.96175 5.02538 5.06800 5.59876 22.40948 22.49111 22.50564 22.50817 22.59832 22.62666 22.63213 22.63396 22.63656 22.71831 41.49522 41.51820 41.56586 142.95141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Si O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.517956 -0.583990 -0.587320 -0.603540 -0.945776 -0.098479 -0.219119 -0.210654 -0.197424 -0.656503 -0.656183 -0.659935 -0.172878 -0.735250 0.260301 0.257989 0.237774 0.197009 0.215050 0.197138 0.201874 0.210714 0.196708 0.195226 0.231884 0.226112 0.196083 0.226932 0.229276 0.199955 0.225691 0.222572 0.212513 0.221176 0.225551 0.221565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O C C C C C C C C C C 1.517956 -0.583990 -0.587320 -0.603540 -0.427486 0.139295 0.192940 0.188358 0.209998 -0.003282 -0.003892 -0.011717 0.039634 -0.066958 0.00000 3.98952689e-02 -1.85913402e-01 -4.68106001e-01 1.73921930e+02 -5.19190393e+00 1.40382252e+02 1.03017829e+00 1.73353248e+00 1.19207314e+02 -25.8536 -19.1603 -13.4262 -8.5425 -0.0013 -0.0009 -0.0008 9.0137 11.4614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1211 -12.2375 -6.6818 18.3192 22.5298 35.8570 45.9968 60.3399 77.9582 84.0075 113.2331 117.7141 184.7039 200.6829 203.0371 232.0655 241.1480 248.5756 261.4470 266.2202 275.6330 281.9914 287.7266 359.7166 412.7836 456.9138 483.6274 585.4709 681.8807 698.9145 733.6197 791.9051 802.8817 804.5074 808.7264 835.5601 915.3112 932.5654 942.0677 948.8660 975.5378 1043.5748 1054.3188 1056.3523 1070.6740 1077.7414 1085.3924 1101.3870 1102.1425 1103.3455 1135.0344 1136.4095 1137.5245 1162.7451 1210.7462 1258.4413 1265.0833 1266.9546 1296.1323 1308.3063 1358.9447 1362.8355 1366.0882 1389.7051 1390.1062 1390.6220 1394.7134 1415.7859 1455.5892 1455.7205 1457.3716 1461.6701 1472.1516 1476.0214 1476.3943 1477.7474 1488.3067 1489.2292 1493.5198 1684.5150 2943.3587 2949.7109 2955.6684 2963.4822 2973.6116 2988.0014 2989.4312 2989.7823 2995.8466 3004.8617 3011.2222 3037.0848 3044.7816 3064.3885 3083.1349 3085.0344 3086.9130 3087.1314 3092.6658 3099.4275 3103.1721 3104.5384 2.9328 2.1048 1.9484 2.9097 2.7960 2.9623 3.2400 2.1697 2.8627 2.3581 3.1376 2.9113 2.0098 1.6972 3.4011 1.4699 1.2939 1.2159 2.6753 3.8903 2.6057 2.8457 2.9868 3.1803 3.8426 5.6088 2.8492 4.1157 3.6602 4.9119 2.4415 2.2407 1.1019 1.0960 1.1027 1.9115 1.5971 2.5948 2.6233 2.5971 1.0785 1.5176 4.2684 4.1742 1.8113 3.6146 2.8363 2.1384 2.1387 2.1489 1.4712 1.4867 1.4914 1.5933 1.3190 1.1330 1.1247 1.1299 1.2446 1.2829 1.2512 1.2455 1.2333 1.2544 1.2584 1.2597 1.2366 1.0973 1.0414 1.0410 1.0418 1.0473 1.0567 1.0516 1.0500 1.0461 1.0776 1.0786 1.0828 6.0317 1.0557 1.0560 1.0565 1.0366 1.0618 1.0362 1.0362 1.0363 1.1070 1.1067 1.1068 1.0972 1.0961 1.0922 1.0982 1.0984 1.0982 1.0983 1.0891 1.1014 1.1013 1.1014 0.0008 0.0002 0.0001 0.0006 0.0008 0.0022 0.0040 0.0047 0.0103 0.0098 0.0237 0.0238 0.0404 0.0403 0.0826 0.0466 0.0443 0.0443 0.1077 0.1624 0.1166 0.1333 0.1457 0.2425 0.3858 0.6899 0.3926 0.8312 1.0027 1.4137 0.7742 0.8279 0.4185 0.4179 0.4249 0.7863 0.7884 1.3296 1.3717 1.3777 0.6047 0.9738 2.7955 2.7443 1.2233 2.4737 1.9687 1.5283 1.5306 1.5413 1.1167 1.1312 1.1370 1.2691 1.1392 1.0572 1.0605 1.0686 1.2320 1.2938 1.3614 1.3629 1.3561 1.4273 1.4327 1.4353 1.4172 1.2959 1.3000 1.2998 1.3037 1.3184 1.3493 1.3498 1.3485 1.3459 1.4063 1.4095 1.4231 10.0842 5.3886 5.4133 5.4378 5.3636 5.5316 5.4505 5.4561 5.4577 5.8539 5.8874 5.9129 5.9626 5.9873 6.0428 6.1506 6.1594 6.1659 6.1671 6.1372 6.2340 6.2486 6.2546 1.7483 0.0379 1.8514 0.6056 0.5518 3.1470 1.3982 1.0948 1.1735 2.9025 4.5131 10.4027 1.4227 0.9346 3.5716 3.2504 2.0441 1.7774 0.7365 9.7134 1.3291 16.0114 13.6874 11.8457 11.1018 58.0472 0.4977 13.6224 23.9177 82.4578 45.0367 46.3155 4.3713 4.2684 2.8762 24.8712 5.1160 85.0860 79.7264 199.2019 49.1083 0.7256 358.9104 450.2314 17.6433 37.3871 9.1942 8.9522 7.1406 5.8280 5.7268 9.8828 5.5712 13.2251 27.2439 1.1546 1.0412 1.8842 0.7767 6.9182 19.1214 8.8372 5.0158 23.5764 15.9896 44.2394 12.0227 26.8506 2.5843 16.9524 10.5249 14.3532 18.3538 2.8729 5.5586 2.0556 6.8241 7.2484 0.0137 0.4893 58.5035 53.9278 53.4834 44.2513 14.2559 32.8097 38.2702 18.5452 41.2924 33.8683 32.6495 28.7393 7.5974 4.6449 14.4370 38.1685 50.3232 22.9949 58.4337 42.6964 36.3659 39.8050 14 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.05 0.08 0.03 0.03 -0.13 -0.06 0.10 0.04 -0.09 0.02 -0.05 0.15 0.05 -0.01 0.04 0.08 -0.01 -0.03 -0.03 0.08 0.04 -0.06 0.02 -0.06 0.00 0.04 -0.06 -0.05 -0.02 0.11 -0.14 0.00 0.01 -0.02 -0.03 0.03 -0.05 0.00 -0.09 -0.03 -0.05 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