Gaussian 09 GINC-KIMIK2073 CBGUSER 000104146 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.24419999999986 0 1 AuxInfo=1/0/N:17,14,18,15,19,16,10,8,9,6,7,11,12,13,5,2,3,4,1/E:(1,3,5)(2,4,6)(8,9)(10,11)(12,13,14)(16,17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SiOOOC3C3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s11;s12;s13;s11;s12;s13;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12076.inp" -scrdir="/scratch/" chk=000104146.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 000104146 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 28 16 16 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 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 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 0 0 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 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 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 R37 R38 R39 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 2 3 4 5 11 12 13 6 7 8 20 9 21 10 22 10 23 24 14 17 15 18 16 19 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.6653 1.6663 1.6665 1.8796 1.3553 1.3555 1.3554 1.387 1.3871 1.3949 1.0845 1.3948 1.0864 1.395 1.086 1.3948 1.0861 1.086 1.4949 1.3377 1.4949 1.3375 1.4948 1.3376 1.0958 1.0928 1.0951 1.0963 1.0941 1.0953 1.095 1.0943 1.0948 1.0808 1.085 1.0846 1.0848 1.0832 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|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 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 14 3 3 15 4 4 16 11 11 11 25 25 26 12 12 12 28 28 29 13 13 13 31 31 32 11 11 34 12 12 36 13 13 38 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 11 12 13 6 7 7 8 20 20 9 21 21 10 22 22 10 23 23 9 24 24 14 17 17 15 18 18 16 19 19 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 35 36 37 37 38 39 39 111.821 111.781 108.426 110.304 107.1176 107.1495 120.2739 120.7191 120.7115 119.4451 119.4225 121.1324 119.4334 122.9216 117.6109 119.4314 122.4251 118.1434 120.003 120.0213 119.9738 120.0108 120.0231 119.9661 119.989 120.0017 120.0092 116.2103 120.156 123.6336 116.209 120.1481 123.6428 116.205 120.1539 123.641 111.0758 111.4472 110.7405 107.4237 107.0458 108.9425 110.8852 111.807 111.0641 106.8991 106.6103 109.3569 112.0352 110.7655 110.018 107.8158 107.9153 108.1577 121.7321 120.9257 117.1765 121.3053 121.2045 117.4698 123.5901 120.3495 116.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 7 7 1 1 6 6 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 2 2 2 17 17 17 2 2 14 14 3 3 3 18 18 18 3 3 15 15 4 4 4 19 19 19 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 18 18 18 18 16 16 16 16 16 16 19 19 19 19 11 11 11 12 12 12 13 13 13 6 7 6 7 6 7 14 17 15 18 16 19 8 20 8 20 9 21 9 21 10 22 10 22 10 23 10 23 9 24 9 24 8 24 8 24 25 26 27 25 26 27 34 35 34 35 28 29 30 28 29 30 36 37 36 37 31 32 33 31 32 33 38 39 38 39 57.8679 -177.9023 -60.0094 61.3442 -63.7081 -179.9986 58.6529 -176.272 -60.0015 -59.9885 119.9524 179.177 -0.8821 60.8166 -119.2425 90.0713 -90.0 60.0704 -119.9959 120.0735 -59.9993 179.9453 2.1239 0.0054 -177.816 -179.9352 -0.0168 0.0047 179.9231 -0.0166 -179.5091 177.9196 -1.5729 -0.0036 179.9398 -179.9254 0.018 0.0178 -179.8647 179.5106 -0.3719 -0.0077 179.8748 -179.9511 -0.0686 155.3022 -84.9508 36.4955 -24.6238 95.1232 -143.4305 -5.3045 179.5066 174.6188 -0.5701 160.6852 -80.1201 42.3367 -19.246 99.9488 -137.5944 -1.911 179.7727 178.0175 -0.2987 -177.4795 -57.0508 62.4778 2.5962 123.0249 -117.4466 -3.2198 179.7122 176.7017 -0.3663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11581 LenP2D= 36479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.25D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00212 0.00230 0.00354 0.00809 0.00844 0.01132 0.01458 0.01840 0.01869 0.01971 0.02110 0.02155 0.02157 0.02159 0.02174 0.02177 0.02211 0.02223 0.02264 0.02305 0.02907 0.02917 0.02946 0.03001 0.03096 0.03401 0.03542 0.07160 0.07268 0.07283 0.07369 0.07436 0.07461 0.08646 0.09037 0.11524 0.12503 0.14511 0.15766 0.15879 0.15981 0.15993 0.15998 0.15999 0.16000 0.16000 0.16002 0.16007 0.16010 0.16015 0.16018 0.16029 0.16041 0.16065 0.16102 0.16195 0.16262 0.18603 0.20547 0.21753 0.22006 0.22046 0.23197 0.23689 0.24173 0.24783 0.25032 0.25132 0.25579 0.25969 0.26796 0.31551 0.32960 0.33225 0.33988 0.34124 0.34206 0.34224 0.34258 0.34270 0.34309 0.34350 0.34533 0.34876 0.35210 0.35269 0.35279 0.35282 0.35322 0.35394 0.35421 0.35466 0.35525 0.35857 0.36078 0.38506 0.39915 0.41077 0.42375 0.43010 0.46458 0.46873 0.47323 0.47901 0.50139 0.53588 0.55020 0.57811 0.58120 0.59235 RFO step: Lambda=-4.31567859D-08. 1 2 3 0.00170528 0.00000188 0.00000000 0.00000071 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 R36 R37 R38 R39 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 D71 D72 D73 D74 D75 3.27823 3.22949 3.25629 3.53948 2.66919 2.67189 2.66748 2.68616 2.68488 2.66928 2.07200 2.66936 2.07026 2.67246 2.07045 2.67291 2.07052 2.07120 2.84907 2.56842 2.85760 2.56122 2.84948 2.56767 2.08193 2.08986 2.08906 2.08163 2.09181 2.09028 2.08222 2.08895 2.08916 2.06903 2.06428 2.06568 2.06432 2.06773 2.06457 2.00116 1.82385 1.94221 1.83928 1.85036 2.00929 2.27888 2.32360 2.30585 2.10166 2.10121 2.08007 2.10125 2.09665 2.08525 2.10022 2.08577 2.09711 2.09517 2.09147 2.09654 2.09635 2.09093 2.09591 2.09329 2.09459 2.09529 1.92881 2.15375 2.20048 2.02347 2.05819 2.20133 1.92954 2.15119 2.20227 1.93682 1.92851 1.92404 1.89958 1.90158 1.87184 1.92781 1.93235 1.93281 1.89328 1.89806 1.87818 1.93737 1.92813 1.92155 1.90382 1.90080 1.87072 2.13832 2.09169 2.05318 2.11327 2.10060 2.06931 2.12307 2.09315 2.06628 0.85844 2.86290 -1.24133 1.05901 -0.93646 -3.07428 0.98594 3.10135 -1.14974 -0.65865 2.50666 -2.84527 0.32004 1.41213 -1.70574 2.91607 -0.24291 -0.19155 2.97014 2.67791 -0.48301 -3.11566 0.03364 0.00250 -3.13138 3.11846 -0.03684 0.00029 3.12818 -0.00182 -3.14130 3.13211 -0.00737 -0.00377 3.13628 -3.13157 0.00849 -0.00167 -3.13934 3.13781 0.00014 0.00446 -3.14106 -3.13559 0.00208 3.11158 -1.06278 1.00322 -0.01205 2.09678 -2.12041 0.00553 -3.13740 3.12697 -0.01596 -3.13886 -1.04135 1.04053 -0.01926 2.07825 -2.12306 -0.01796 3.12284 -3.13717 0.00363 3.09817 -1.07074 0.99209 -0.02340 2.09088 -2.12948 -0.03498 -3.13622 3.08419 -0.01705 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 -0.00006 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00025 0.00005 0.00011 0.00003 -0.00013 0.00010 0.00016 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00007 0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00067 -0.00067 -0.00067 -0.00059 -0.00060 -0.00059 -0.00007 0.00015 -0.00016 0.00006 -0.00048 -0.00060 -0.00052 -0.00066 -0.00077 -0.00070 0.00007 0.00001 0.00025 0.00019 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00013 -0.00006 -0.00009 -0.00002 3.27809 3.22964 3.25625 3.53952 2.66905 2.67200 2.66765 2.68616 2.68485 2.66928 2.07200 2.66937 2.07025 2.67247 2.07045 2.67291 2.07052 2.07120 2.84909 2.56842 2.85755 2.56121 2.84945 2.56764 2.08194 2.08987 2.08905 2.08164 2.09183 2.09026 2.08222 2.08895 2.08916 2.06904 2.06427 2.06568 2.06432 2.06771 2.06458 2.00135 1.82395 1.94194 1.83926 1.85013 2.00957 2.27922 2.32333 2.30575 2.10158 2.10131 2.08006 2.10127 2.09665 2.08524 2.10023 2.08581 2.09707 2.09516 2.09148 2.09654 2.09636 2.09091 2.09592 2.09328 2.09460 2.09530 1.92880 2.15378 2.20046 2.02350 2.05809 2.20140 1.92941 2.15124 2.20235 1.93684 1.92854 1.92402 1.89956 1.90159 1.87184 1.92784 1.93233 1.93285 1.89319 1.89805 1.87823 1.93738 1.92813 1.92153 1.90381 1.90080 1.87073 2.13833 2.09170 2.05316 2.11325 2.10062 2.06931 2.12316 2.09307 2.06626 0.85618 2.86077 -1.24321 1.05801 -0.93765 -3.07567 0.98538 3.10104 -1.15019 -0.65730 2.50770 -2.84382 0.32117 1.41360 -1.70459 2.91796 -0.24110 -0.19035 2.97151 2.67890 -0.48198 -3.11596 0.03342 0.00251 -3.13129 3.11875 -0.03659 0.00028 3.12812 -0.00183 -3.14129 3.13202 -0.00744 -0.00374 3.13627 -3.13149 0.00852 -0.00165 -3.13931 3.13780 0.00014 0.00443 -3.14110 -3.13558 0.00207 3.11091 -1.06345 1.00255 -0.01264 2.09618 -2.12100 0.00546 -3.13725 3.12681 -0.01590 -3.13934 -1.04194 1.04001 -0.01992 2.07748 -2.12376 -0.01789 3.12285 -3.13692 0.00382 3.09816 -1.07075 0.99208 -0.02345 2.09083 -2.12953 -0.03511 -3.13627 3.08410 -0.01706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006725 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094956e-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 R36 R37 R38 R39 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 2 3 4 5 11 12 13 6 7 8 20 9 21 10 22 10 23 24 14 17 15 18 16 19 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.7348 1.709 1.7232 1.873 1.4125 1.4139 1.4116 1.4215 1.4208 1.4125 1.0965 1.4126 1.0955 1.4142 1.0956 1.4144 1.0957 1.096 1.5077 1.3591 1.5122 1.3553 1.5079 1.3588 1.1017 1.1059 1.1055 1.1015 1.1069 1.1061 1.1019 1.1054 1.1055 1.0949 1.0924 1.0931 1.0924 1.0942 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 14 3 3 15 4 4 16 11 11 11 25 25 26 12 12 12 28 28 29 13 13 13 31 31 32 11 11 34 12 12 36 13 13 38 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 11 12 13 6 7 7 8 20 20 9 21 21 10 22 22 10 23 23 9 24 24 14 17 17 15 18 18 16 19 19 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 35 36 37 37 38 39 39 114.658 104.499 111.2806 105.3831 106.0178 115.1239 130.5705 133.1324 132.1155 120.4164 120.3904 119.1794 120.393 120.1293 119.4762 120.3339 119.5059 120.1555 120.0443 119.8326 120.123 120.1119 119.8015 120.0866 119.9369 120.0114 120.0513 110.5125 123.4006 126.0785 115.9363 117.9255 126.1269 110.5548 123.2541 126.1807 110.9716 110.4956 110.2395 108.8381 108.9526 107.2485 110.4555 110.7157 110.7417 108.4772 108.7508 107.6119 111.0029 110.4738 110.0965 109.0808 108.9081 107.1843 122.5164 119.8452 117.6383 121.0817 120.3556 118.5627 121.6431 119.9285 118.3893 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 7 7 1 1 6 6 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 2 2 2 17 17 17 2 2 14 14 3 3 3 18 18 18 3 3 15 15 4 4 4 19 19 19 4 4 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 18 18 18 18 16 16 16 16 16 16 19 19 19 11 11 11 12 12 12 13 13 13 6 7 6 7 6 7 14 17 15 18 16 19 8 20 8 20 9 21 9 21 10 22 10 22 10 23 10 23 9 24 9 24 8 24 8 24 25 26 27 25 26 27 34 35 34 35 28 29 30 28 29 30 36 37 36 37 31 32 33 31 32 33 38 39 38 49.1848 164.0322 -71.1228 60.6767 -53.6552 -176.1433 56.49 177.694 -65.8754 -37.7377 143.6211 -163.0219 18.3369 80.9093 -97.732 167.0786 -13.9178 -10.9752 170.1767 153.4328 -27.6746 -178.5145 1.9275 0.1431 -179.4149 178.6747 -2.1105 0.0167 179.2316 -0.104 -179.9832 179.4569 -0.4223 -0.2159 179.6959 -179.4256 0.4862 -0.0958 -179.8709 179.783 0.0079 0.2555 -179.9695 -179.656 0.119 178.2803 -60.8928 57.4803 -0.6904 120.1365 -121.4904 0.317 -179.7596 179.1623 -0.9144 -179.8435 -59.6648 59.6178 -1.1036 119.0751 -121.6422 -1.0291 178.9255 -179.7466 0.208 177.512 -61.3489 56.8425 -1.3407 119.7984 -122.0102 -2.0041 -179.6921 176.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 256.24419999999986 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74951 1.22061 0.89618 1.08379 0.83146 0.08704 1.97726 1.97296 1.97230 0.00859 0.01180 0.01224 0.47919 0.39983 0.39147 0.15174 0.11406 0.15144 1.13207 0.85974 0.91236 0.92919 1.30056 1.07212 1.15600 0.51597 0.28217 0.41217 1.13210 0.85968 0.91630 0.93704 1.04537 1.27639 1.19750 0.25945 0.49435 0.46477 1.13207 0.85971 0.91182 0.94452 1.21004 1.08998 1.22633 0.44279 0.31759 0.44249 1.17427 0.81392 0.72882 0.60142 0.94615 0.83661 0.87295 0.08011 0.15590 0.03118 1.17434 0.81393 0.75501 0.52045 0.92139 0.83022 0.88609 -0.07243 0.23245 0.22441 1.17436 0.81397 0.75396 0.54390 0.94073 0.81899 0.87107 0.07686 0.16368 0.17618 1.17438 0.81406 0.75384 0.52062 0.93523 0.82138 0.86930 0.11044 0.14985 0.11703 1.17438 0.81408 0.75483 0.51647 0.92188 0.82953 0.87303 -0.03670 0.21136 0.17564 1.17439 0.81410 0.75702 0.52422 0.94227 0.81989 0.85906 0.13006 0.14822 0.06962 1.17445 0.81402 0.77816 0.24384 0.95517 0.75404 0.82376 -0.03545 -0.08931 0.14826 1.17445 0.81408 0.77796 0.23247 0.76616 0.95217 0.81549 -0.11454 -0.03742 0.17846 1.17446 0.81406 0.77903 0.24256 0.80963 0.80991 0.91207 -0.03168 0.05229 -0.02114 1.17416 0.81431 0.72779 0.70816 0.89798 0.93340 0.92472 0.16126 0.21657 0.21522 1.17415 0.81432 0.72824 0.70118 0.93946 0.88324 0.93690 0.22074 0.14219 0.23213 1.17416 0.81431 0.72849 0.70758 0.90557 0.91566 0.93215 0.18742 0.19139 0.21990 1.17432 0.81424 0.74573 0.57764 0.92081 0.92711 0.81762 0.15425 0.25376 0.28048 1.17432 0.81425 0.74357 0.58299 0.93053 0.92892 0.80363 0.22826 0.18522 0.30471 1.17430 0.81425 0.74443 0.57291 0.88705 0.86860 0.91779 0.32292 0.27249 0.11820 0.52058 0.19814 0.51811 0.20690 0.52107 0.23994 0.52053 0.24295 0.52052 0.24316 0.51204 0.25021 0.51168 0.22988 0.51050 0.25629 0.51152 0.25558 0.51158 0.23070 0.50883 0.24571 0.51185 0.25845 0.51067 0.24231 0.50972 0.25020 0.51346 0.24121 0.51620 0.25377 0.51330 0.24540 0.51573 0.25132 0.51127 0.22480 0.51585 0.25811 -2.0748 0.0371 -0.2860 2.0947 -110.2818 -115.3417 -121.7401 0.4001 2.4821 -0.1323 5.5061 0.4461 -5.9522 0.4001 2.4821 -0.1323 -32.7517 -10.6788 5.0032 -17.8961 -4.7473 10.8081 -24.7508 -5.8950 1.3206 17.7906 -3126.6145 -2135.2798 -1341.5714 84.2643 6.8079 -49.9139 10.8000 -26.0914 -26.9921 -921.5609 -816.9630 -548.6008 -31.9810 -17.4995 41.1581 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 0 0 0 256.24419999999986 AuxInfo=1/0/N:17,14,18,15,19,16,10,8,9,6,7,11,12,13,5,2,3,4,1/E:(1,3,5)(2,4,6)(8,9)(10,11)(12,13,14)(16,17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SiOOOC3C3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s11;s12;s13;s11;s12;s13;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734764 0.000000 1.708971 2.898916 0.000000 1.723155 2.734132 2.729873 0.000000 1.873011 2.979279 2.862735 3.036128 0.000000 2.867847 3.371150 4.176357 3.792512 1.421455 0.000000 2.866927 4.205030 3.124485 3.936415 1.420780 2.451208 0.000000 4.188251 4.745864 5.302816 5.066481 2.459148 1.412525 2.828874 0.000000 4.187148 5.368842 4.521094 5.175625 2.457869 2.827289 1.412564 2.448903 0.000000 4.712479 5.591839 5.443761 5.646438 2.839730 2.448567 2.449640 1.414205 1.414444 0.000000 2.862126 1.412473 3.566181 4.110015 3.754427 4.027162 4.835096 5.243424 5.884464 6.059404 0.000000 2.867704 3.675966 1.413905 3.406924 4.266661 5.551709 4.474717 6.712283 5.853091 6.840566 4.202022 0.000000 2.867785 3.407477 4.124721 1.411568 3.811442 4.122756 4.846523 5.316911 5.896425 6.096191 4.810357 4.770445 0.000000 4.095927 2.400117 5.002820 5.037986 4.907534 4.825315 6.114453 5.970073 7.050466 6.991001 1.507664 5.543904 5.398297 0.000000 3.255188 3.501862 2.481143 3.383405 5.011266 6.104609 5.556208 7.410367 6.965482 7.782187 4.048767 1.512177 4.515382 5.108651 0.000000 4.055171 4.854275 4.999308 2.400178 4.845287 5.228579 5.614736 6.250609 6.578436 6.858971 6.263411 5.478849 1.507881 6.886832 5.263108 0.000000 3.307322 2.440488 3.422767 4.817390 3.977074 4.474762 4.720140 5.529917 5.727834 6.082126 1.359148 3.980300 5.763478 2.556127 4.151936 7.139215 0.000000 4.035101 4.953561 2.372969 4.580289 5.130094 6.498841 4.989318 7.518155 6.260023 7.417572 5.336765 1.355338 5.956122 6.720208 2.557400 6.491793 4.857086 0.000000 3.365026 3.277397 4.884755 2.437662 4.143153 4.038287 5.396735 5.221170 6.330519 6.257231 4.548066 5.607878 1.358755 4.778483 5.210682 2.557132 5.706170 6.886384 0.000000 2.995571 2.988617 4.544357 3.737852 2.188012 1.096454 3.448242 2.172929 3.923680 3.438435 3.659047 5.821153 3.809346 4.163106 6.108569 5.059459 4.400355 6.915374 3.387291 0.000000 2.982681 4.479613 2.632679 3.984417 2.179911 3.443262 1.095532 3.924361 2.179519 3.443069 5.100070 3.821158 5.096625 6.501968 5.082247 5.742398 4.824360 4.112668 5.845744 4.353787 0.000000 5.043758 5.355147 6.286289 5.822254 3.449960 2.176099 3.924505 1.095633 3.442693 2.180733 5.776000 7.683332 5.866043 6.263807 8.276658 6.803395 6.170089 8.547452 5.551970 2.497104 5.019983 0.000000 5.042632 6.314304 5.087466 5.991372 3.448662 3.922951 2.175831 3.442441 1.095671 2.180589 6.784328 6.313871 6.779944 8.013349 7.559888 7.333347 6.482213 6.502055 7.321050 5.019330 2.507462 4.349219 0.000000 5.808485 6.650038 6.497809 6.704301 3.935761 3.441459 3.442546 2.179864 2.180508 1.096031 7.053738 7.882857 7.086660 7.921472 8.863242 7.775991 7.033540 8.391030 7.208245 4.341939 4.348483 2.512262 2.512579 0.000000 4.981620 3.357711 5.688822 6.055938 5.680958 5.588603 6.781944 6.616079 7.647952 7.577852 2.162354 6.152809 6.486803 1.101708 5.755875 7.973617 2.703294 7.219925 5.877233 4.993538 7.144427 6.868574 8.562016 8.451970 0.000000 4.279049 2.683510 5.468346 5.134664 4.782042 4.387853 6.070303 5.432564 6.860897 6.590763 2.159554 6.202270 5.275992 1.105907 5.850953 6.773723 3.269077 7.417209 4.455759 3.570622 6.626721 5.562668 7.881871 7.462321 1.795443 0.000000 4.372240 2.653125 5.259352 4.983632 5.488108 5.486685 6.741688 6.724685 7.780386 7.775498 2.155994 5.596696 5.220014 1.105481 4.872707 6.646145 3.272851 6.826449 4.569263 4.756168 7.053967 7.028447 8.751757 8.745105 1.796378 1.780488 0.000000 4.346948 4.547410 3.410936 4.361138 6.072992 7.197586 6.522293 8.489659 7.925320 8.809286 4.966274 2.159716 5.424515 5.937191 1.101550 6.013124 4.963976 2.697024 6.150624 7.208915 5.947001 9.369544 8.446571 9.880931 6.489259 6.758439 5.609429 0.000000 3.234755 2.934404 2.778503 3.660051 4.990498 5.926998 5.707912 7.264327 7.086020 7.767617 3.206540 2.167071 4.690683 4.150272 1.106938 5.681176 3.363770 3.267598 5.108698 5.802515 5.386073 8.053826 7.766842 8.849938 4.726608 4.987044 3.896280 1.792097 0.000000 3.100451 3.444002 2.778204 2.677227 4.920185 5.926329 5.586623 7.264077 6.989946 7.723766 4.309574 2.166787 3.640156 5.246635 1.106128 4.270784 4.708579 3.280673 4.417385 5.849789 5.210794 8.086745 7.646393 8.812111 6.047263 5.843315 4.901950 1.794515 1.785992 0.000000 4.957169 5.547266 6.035973 3.357677 5.640777 5.800720 6.482314 6.745222 7.340936 7.458100 6.934763 6.525369 2.163053 7.370407 6.199491 1.101861 7.923883 7.570316 2.705895 5.499622 6.712624 7.151147 8.128177 8.314862 8.470914 7.145678 7.065680 6.924381 6.538836 5.171108 0.000000 4.162895 5.272295 4.990112 2.686927 4.609279 5.051630 5.144967 5.906006 5.987993 6.328748 6.675750 5.590718 2.159105 7.448190 5.663102 1.105426 7.420595 6.464341 3.267427 5.094005 5.253281 6.514413 6.647704 7.185860 8.516983 7.306959 7.343871 6.431771 6.174703 4.765712 1.797891 0.000000 4.362337 5.162817 4.993394 2.646528 5.436201 6.016462 6.123086 7.110216 7.202187 7.642089 6.536876 5.185454 2.154412 7.208239 4.832915 1.105535 7.344393 6.119696 3.274634 5.880786 6.066729 7.739931 7.891043 8.594201 8.268551 7.249376 6.862502 5.423811 5.387092 3.781080 1.796048 1.779409 0.000000 2.984380 2.737246 2.658860 4.583664 3.582511 4.376442 4.054129 5.382457 5.121744 5.703453 2.155435 3.260166 5.716571 3.553480 3.793317 6.975342 1.094885 3.978527 5.902701 4.551604 3.975122 6.172929 5.764925 6.666117 3.795055 4.192852 4.188464 4.598928 3.248552 4.441090 7.860409 7.126822 7.131006 0.000000 4.396057 3.421539 4.429619 5.897337 4.930480 5.301439 5.596999 6.229725 6.480301 6.765814 2.125629 4.863145 6.801726 2.803811 4.986753 8.199853 1.092370 5.605180 6.650463 5.195617 5.710694 6.780796 7.184912 7.639664 2.496538 3.560847 3.578509 5.674296 4.118155 5.631255 8.955980 8.502892 8.400106 1.871280 0.000000 4.289058 5.399811 2.600819 4.993098 4.994983 6.397707 4.559810 7.252358 5.697959 6.955828 5.754873 2.135777 6.390004 7.215412 3.543730 6.893866 5.143349 1.093111 7.346168 6.971861 3.570368 8.318978 5.784225 7.857393 7.687795 7.837333 7.462300 3.785309 4.176531 4.187674 7.991847 6.701659 6.625901 4.136023 5.865722 0.000000 4.972858 5.736899 3.377371 5.353847 6.190044 7.543001 6.079790 8.594727 7.344725 8.509883 6.055548 2.127606 6.671772 7.351690 2.812787 7.118107 5.569887 1.092393 7.612770 7.903574 5.190038 9.614902 7.554204 9.481062 7.797974 8.133256 7.347859 2.498491 3.566716 3.588021 8.173165 7.160157 6.603420 4.769794 6.223988 1.878846 0.000000 3.081529 2.506914 4.677354 2.718503 3.874943 3.663748 5.246122 4.919317 6.187720 6.053297 3.629149 5.453417 2.145565 3.726902 5.042017 3.547099 4.864322 6.776135 1.094195 2.852914 5.754077 5.214910 7.226727 7.021870 4.818702 3.361880 3.588952 6.026551 4.722534 4.427736 3.794604 4.191598 4.172000 5.207298 5.740806 7.242168 7.524926 0.000000 4.443832 4.298930 5.960354 3.419967 5.067343 4.780209 6.295323 5.815877 7.113667 6.907092 5.495921 6.653759 2.126283 5.528936 6.188587 2.807090 6.708306 7.921460 1.092523 4.059231 6.798601 5.988457 8.104312 7.780252 6.607775 5.084661 5.246490 7.074719 6.093057 5.328839 2.501945 3.560043 3.585497 6.961297 7.611024 8.388307 8.618216 1.878198 0.000000 0.3434913 0.2656257 0.2512272 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11402 LenP2D= 35219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1096.99138375744 -1097.14477390379 -0.153390146352 -1097.46052434437 -0.315750440576 -1097.49810389395 -0.037579549583 -1097.52430282717 -0.026198933220 -1097.52594277891 -0.001639951745 -1097.52598058960 -0.000037810690 -1097.52598484466 -0.000004255051 -1097.52607447533 -0.000089630671 -1097.52607607632 -0.000001600991 -1097.52607533784 0.000000738480 -1097.52607635503 -0.000001017188 -1097.52607637767 -0.000000022645 -1097.52607637820 -0.000000000528 -1097.52607637834 -0.000000000140 -1097.52607637835 -0.000000000007 -1097.52607638 16 1.094077407088e+03 -5.898856446593e+03 2.044541042974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16288813e-01 1.46025963e-02 -1.12516371e-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 37 38 39 14 8 8 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 1 1 -0.048922290 -0.014679459 0.018493374 0.009852029 0.040340694 -0.014156232 -0.026863867 -0.008697887 0.009865459 0.025559454 0.004528006 0.028155058 0.039730106 0.008640502 -0.002068708 -0.016581591 0.004344645 -0.013166678 -0.002407616 -0.011780132 0.015512995 -0.009548071 0.003506567 -0.006180074 -0.004357360 -0.007956084 0.009310212 -0.012138791 -0.003807755 0.002707995 -0.000768834 -0.038319074 -0.017218508 0.041157356 0.006928895 0.008837583 -0.020321257 0.028130971 -0.018058191 -0.004487327 -0.004219956 -0.007450176 0.009795145 0.006713701 0.005731694 -0.000832999 0.001899889 0.004408657 0.014981117 -0.012872179 -0.006271350 0.012612582 -0.015267169 0.003540435 -0.000486588 0.009036613 -0.027118206 0.005312149 0.004702230 -0.004056897 0.007571665 0.000602927 0.001060906 -0.004938591 0.002285641 -0.004038322 -0.001371629 -0.004311850 0.005006093 -0.006554028 -0.002212825 0.001153790 0.002201838 -0.004338192 -0.001345969 -0.007471518 0.000169953 0.004993568 -0.003715612 0.005153556 -0.001425918 0.004809937 -0.001891998 0.000038627 -0.003906753 0.006086378 -0.005063234 -0.005711141 0.003614074 0.000902980 -0.000418021 0.001684669 -0.004620314 -0.003697701 -0.003872866 0.005980611 0.002519139 0.004126987 0.006224628 0.005808201 0.003297031 0.006204571 -0.000559904 -0.005153708 -0.002936149 -0.002379200 -0.005311754 -0.002016490 0.005219005 0.001546829 0.002302183 0.004626940 -0.006372625 -0.001028554 -0.003315977 0.003724754 -0.002211452 0.048922290 0.012501678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.57475017452 -1097.57477973755 -0.000029563030 -1097.57477919980 0.000000537751 -1097.57477993325 -0.000000733455 -1097.57477994879 -0.000000015541 -1097.57477995855 -0.000000009753 -1097.57477995858 -0.000000000029 -1097.57477995860 -0.000000000020 -1097.57477995863 -0.000000000030 -1097.57477996 9 1.092373497935e+03 -5.753100239555e+03 1.972852573090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -65.550134 -18.778150 -18.776924 -18.773812 -9.968460 -9.965590 -9.964675 -9.918017 -9.916933 -9.915367 -9.914515 -9.913768 -9.913386 -9.895067 -9.891116 -9.890620 -9.881311 -9.877731 -9.876997 -5.163648 -3.575909 -3.575053 -3.572125 -0.953974 -0.934125 -0.931192 -0.781429 -0.709225 -0.700412 -0.697468 -0.682393 -0.681521 -0.626874 -0.624428 -0.622418 -0.572765 -0.552442 -0.540336 -0.516882 -0.510468 -0.472958 -0.441355 -0.433607 -0.428139 -0.413820 -0.407872 -0.406532 -0.401000 -0.399259 -0.387036 -0.383118 -0.379473 -0.377377 -0.374092 -0.357151 -0.352334 -0.349326 -0.335424 -0.330299 -0.328490 -0.326723 -0.320823 -0.311445 -0.308232 -0.307420 -0.295538 -0.281673 -0.270809 -0.260925 -0.238176 -0.234015 -0.200582 -0.197402 -0.195391 -0.060669 -0.045477 -0.014358 -0.010011 -0.002760 0.012842 0.039631 0.061976 0.084423 0.097705 0.106241 0.110504 0.114290 0.118360 0.122264 0.125092 0.130520 0.132443 0.134000 0.138396 0.141601 0.144486 0.146101 0.154352 0.162519 0.169088 0.172840 0.176828 0.179173 0.180216 0.183619 0.187358 0.196165 0.209059 0.211667 0.225848 0.228886 0.233014 0.239481 0.250710 0.257235 0.260062 0.262968 0.264296 0.270375 0.273364 0.277862 0.280211 0.292903 0.299807 0.308733 0.311356 0.326635 0.330681 0.333494 0.336838 0.348765 0.353676 0.356092 0.359083 0.363291 0.369850 0.374409 0.378278 0.386525 0.394421 0.397899 0.401260 0.421577 0.425002 0.430595 0.436868 0.452389 0.455506 0.465345 0.484807 0.492106 0.492875 0.497004 0.520956 0.524516 0.550658 0.556563 0.562920 0.576099 0.585713 0.606487 0.608876 0.615081 0.638473 0.650383 0.665516 0.675059 0.713634 0.727942 0.755171 0.761353 0.780659 0.817901 0.849835 0.863204 0.877978 0.880129 0.890543 0.908228 0.916413 0.924354 0.939437 0.950321 0.969006 0.981547 0.991088 1.016829 1.018676 1.047131 1.059617 1.066746 1.072117 1.083508 1.090222 1.105796 1.108691 1.121982 1.132831 1.150154 1.158965 1.180862 1.204774 1.208585 1.219079 1.231801 1.241114 1.254555 1.256154 1.305370 1.338094 1.343010 1.487372 1.646442 1.681838 1.818821 4.999224 5.079160 5.133355 5.640983 22.333578 22.357074 22.361187 22.380030 22.543580 22.545065 22.618718 22.622746 22.628718 22.644634 22.669723 22.676427 22.683524 22.685303 22.771025 41.516009 41.531038 41.598769 142.997953 92.156983 29.116723 29.116703 29.116646 15.960344 15.960419 15.960479 15.955091 15.956014 15.954964 15.955770 15.955776 15.954386 15.955838 15.955263 15.955830 15.955706 15.955596 15.955693 13.067314 12.097977 12.102212 12.103678 2.546200 2.657837 2.651325 1.489166 1.668246 1.694642 1.698910 1.622784 1.627186 1.454072 1.459436 1.457681 1.775566 1.465445 1.605845 1.872495 1.873706 1.036403 1.407837 1.342931 1.355967 1.390917 1.287372 1.373441 1.268607 1.271305 1.221553 1.088728 1.193683 1.109806 1.178636 1.260488 1.248818 1.227082 1.065198 1.183506 1.253176 1.210509 1.480615 1.697651 1.428754 1.660658 1.953933 1.851247 2.227548 2.271137 1.200670 1.139230 1.484266 1.488958 1.480173 1.426070 1.376605 1.453563 1.521275 1.557623 2.745428 2.063486 1.885764 1.477542 1.406334 1.472738 1.210677 1.139601 1.400090 1.219349 1.141179 1.333841 1.478667 1.310957 1.222433 1.224238 1.599567 1.095441 1.400946 1.322000 1.230221 1.126786 1.119750 1.483310 0.990644 1.187568 1.150469 1.386798 1.075886 1.098529 0.866737 0.891614 1.049930 1.258223 1.427913 1.435223 1.479576 1.438644 1.336781 1.361457 1.471094 1.333379 1.709950 1.680541 1.638727 1.633474 1.785782 1.674485 1.688785 1.635168 1.379069 1.577460 1.639541 1.649853 1.776345 1.601660 1.512920 1.771808 1.525288 1.562345 1.762322 1.606178 1.642104 1.661084 2.294771 1.870096 2.451378 2.347201 2.100385 1.934547 2.116519 1.832741 1.962581 1.936116 2.058765 2.033272 1.973300 3.221355 3.042988 3.251644 2.386980 2.245088 2.972481 1.870764 2.390580 1.993284 2.081182 2.012174 2.807402 2.635993 2.518948 2.721638 2.539126 2.689278 2.879221 3.020535 2.947485 3.003205 2.907994 2.877297 3.011597 3.019005 3.013525 2.943646 2.995313 2.985453 3.053756 2.947858 2.966846 2.802959 2.810843 2.771790 2.673309 2.697906 2.736517 2.724851 2.795308 2.704313 2.760347 2.695501 2.637018 2.749010 2.906768 2.754364 2.799839 2.653577 2.554803 2.760198 2.739878 2.814872 2.754546 2.972723 2.942578 5.097190 5.166684 5.488807 9.742448 9.725873 9.754970 22.182097 57.402813 57.399380 57.398625 57.399634 57.406237 57.406909 57.396046 57.394831 57.394604 57.393760 57.395669 57.392612 57.393663 57.395730 57.381224 105.847059 105.845535 105.839996 370.004876 1.092373497935D+03 PT12050.800S 2017-07-29T00:12:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Si O O 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 H H 1.488540 -0.572344 -0.582958 -0.577336 -0.241344 -0.285852 -0.333702 -0.266122 -0.234497 -0.238860 0.433057 0.440726 0.458806 -0.773579 -0.772550 -0.776640 -0.665952 -0.696382 -0.692942 0.281271 0.274988 0.238981 0.236518 0.236323 0.237748 0.258440 0.233206 0.232896 0.257720 0.245460 0.229699 0.247027 0.240083 0.245332 0.230031 0.241295 0.232943 0.263927 0.226043 0.00000 -9.96559 -9.96468 -9.91802 -9.91693 -9.91537 -9.91451 -9.91377 -9.91339 -9.89507 -9.89112 -9.89062 -9.88131 -9.87773 -9.87700 -5.16365 -3.57591 -3.57505 -3.57213 -0.95397 -0.93413 -0.93119 -0.78143 -0.70922 -0.70041 -0.69747 -0.68239 -0.68152 -0.62687 -0.62443 -0.62242 -0.57276 -0.55244 -0.54034 -0.51688 -0.51047 -0.47296 -0.44136 -0.43361 -0.42814 -0.41382 -0.40787 -0.40653 -0.40100 -0.39926 -0.38704 -0.38312 -0.37947 -0.37738 -0.37409 -0.35715 -0.35233 -0.34933 -0.33542 -0.33030 -0.32849 -0.32672 -0.32082 -0.31144 -0.30823 -0.30742 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74951 1.22060 0.89648 1.08331 0.84116 0.10095 1.97598 1.97171 1.97017 0.00937 0.01221 0.01296 0.46067 0.39086 0.37441 0.11345 0.12660 0.13989 1.13219 0.85965 0.91482 0.95228 1.23506 1.11298 1.12378 0.51466 0.37597 0.39754 1.13214 0.85972 0.91140 0.94940 1.03102 1.23758 1.21602 0.30970 0.51206 0.48454 1.13217 0.85968 0.91524 0.94228 1.20659 1.04414 1.22830 0.48471 0.31266 0.48316 1.17434 0.81402 0.72785 0.64324 0.91360 0.80715 0.89973 0.07367 0.21457 -0.03918 1.17442 0.81401 0.75578 0.54594 0.89630 0.77912 0.92211 -0.02530 0.20649 0.20628 1.17442 0.81401 0.75572 0.55905 0.92488 0.76867 0.90328 0.09424 0.17697 0.12972 1.17442 0.81412 0.75470 0.52775 0.91448 0.78347 0.90568 0.11715 0.18975 0.05387 1.17442 0.81413 0.75492 0.52618 0.89819 0.78787 0.91718 -0.01923 0.22098 0.15068 1.17444 0.81414 0.75767 0.54063 0.92107 0.77859 0.89552 0.12499 0.21349 0.00708 1.17460 0.81416 0.78283 0.25718 0.79818 0.79484 0.88271 0.17789 -0.00384 -0.14540 1.17460 0.81415 0.78232 0.24207 0.71743 0.83349 0.92079 -0.09995 0.12070 0.00476 1.17460 0.81416 0.78319 0.25952 0.77834 0.78865 0.90613 0.13124 -0.12679 0.00683 1.17420 0.81433 0.72665 0.71594 0.93069 0.93886 0.86374 0.22815 0.23201 0.13534 1.17418 0.81430 0.72552 0.72558 0.92292 0.91907 0.90039 0.21251 0.20775 0.17517 1.17420 0.81433 0.72722 0.71402 0.93311 0.88346 0.91673 0.22873 0.15866 0.20824 1.17433 0.81437 0.74282 0.57924 0.82046 0.90129 0.93369 0.30447 0.18936 0.22886 1.17434 0.81434 0.74205 0.58905 0.92373 0.83769 0.88622 0.25741 0.28458 0.18151 1.17433 0.81436 0.74288 0.57930 0.83804 0.92657 0.89111 0.30418 0.28252 0.14041 0.51585 0.24486 0.51341 0.22362 0.51567 0.25304 0.51554 0.25294 0.51565 0.25258 0.50903 0.26464 0.50655 0.26340 0.50576 0.25532 0.50890 0.26112 0.50527 0.24528 0.50444 0.23399 0.50928 0.26831 0.50630 0.25610 0.50570 0.25773 0.50867 0.23306 0.51064 0.26550 0.50880 0.26095 0.51170 0.26302 0.50752 0.23920 0.51105 0.26557 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 37 38 39 Si O O 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 H H 1.549730 -0.618926 -0.643593 -0.608939 -0.228990 -0.275160 -0.300957 -0.235389 -0.225314 -0.227600 0.466852 0.489636 0.484137 -0.759890 -0.777385 -0.758709 -0.688904 -0.690926 -0.693701 0.239292 0.262980 0.231293 0.231518 0.231764 0.226327 0.230053 0.238918 0.229985 0.249445 0.261573 0.222411 0.237598 0.236564 0.258267 0.223862 0.230242 0.225279 0.253281 0.223377 0.00000 -5.08200144e-01 -5.20261343e-02 -3.37537128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2917 -0.1322 -0.8579 1.5563 -110.3480 -117.9662 -113.6753 2.7563 -1.6743 -0.5857 3.6485 -3.9697 0.3212 2.7563 -1.6743 -0.5857 -1.5321 42.1264 -21.0438 -2.9531 -10.7088 2.6578 -5.9680 -22.9838 -2.5842 15.5526 -3045.8985 -2263.2530 -1946.3516 42.3886 131.5998 -189.1486 70.6191 60.7282 27.2389 -953.4740 -863.1169 -704.8617 -22.1921 7.5895 -44.2909 0 -1097.57478 3.351E-9 1.904E-5 2.7125678,-2.9513481,0.2387803,2.0492267,-1.2448109,-0.4354775 C01 [X(C15H20O3Si1)] -0.5082001 -0.0520261 -0.3375371 @ -0.000014271 0.000107679 -0.000033974 -0.000008001 -0.000027329 -0.000028995 -0.000010425 -0.000051573 0.000064799 0.000030800 -0.000075688 0.000011632 0.000000177 -0.000012954 0.000025253 0.000003032 -0.000004885 0.000010185 0.000018905 0.000000622 -0.000013278 0.000002673 0.000002832 0.000003207 -0.000005442 0.000000325 0.000001019 0.000005743 -0.000006531 0.000012770 -0.000004290 0.000023434 0.000028928 0.000032139 0.000032124 -0.000023924 -0.000030197 0.000049244 -0.000039498 -0.000003192 0.000002258 -0.000002681 -0.000016811 0.000002138 -0.000000717 0.000010628 -0.000011944 0.000001379 -0.000015302 -0.000003141 -0.000006608 -0.000003540 -0.000000418 -0.000010959 -0.000002598 -0.000020543 0.000023103 -0.000005017 -0.000003683 0.000001828 0.000000465 -0.000000513 0.000003946 -0.000000540 -0.000000784 0.000008937 0.000009585 0.000000737 0.000007324 0.000004602 -0.000001859 0.000009138 -0.000002298 -0.000001063 -0.000005829 -0.000007768 -0.000004466 -0.000001971 -0.000009722 0.000000552 -0.000001250 0.000006233 0.000002246 -0.000012322 0.000002117 -0.000004085 -0.000009160 0.000003096 -0.000004588 -0.000003860 -0.000001437 0.000000630 0.000000700 -0.000000004 0.000000674 -0.000000013 -0.000000521 -0.000001585 -0.000002857 0.000006557 0.000003142 0.000001187 -0.000000719 0.000003295 -0.000001738 0.000008797 -0.000001970 -0.000003958 0.000006458 -0.000000548 -0.000007811 -0.000003287 0.000007994 -0.000003808 -0.000006628 0.000000223 -0.000000123 256.24419999999986 AuxInfo=1/0/N:17,14,18,15,19,16,10,8,9,6,7,11,12,13,5,2,3,4,1/E:(1,3,5)(2,4,6)(8,9)(10,11)(12,13,14)(16,17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SiOOOC3C3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s11;s12;s13;s11;s12;s13;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000104146 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.24419999999986 0 1 AuxInfo=1/0/N:17,14,18,15,19,16,10,8,9,6,7,11,12,13,5,2,3,4,1/E:(1,3,5)(2,4,6)(8,9)(10,11)(12,13,14)(16,17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SiOOOC3C3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s11;s12;s13;s11;s12;s13;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25197.inp" -scrdir="/scratch/" chk=000104146-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 000104146 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 28 16 16 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 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 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 0 0 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 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 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| 0.000287 0.000066 0.086635 0.027714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.503306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.2994185737 238 548 238 74 74 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 39 39 39 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 0 0 0 256.24419999999986 AuxInfo=1/0/N:17,14,18,15,19,16,10,8,9,6,7,11,12,13,5,2,3,4,1/E:(1,3,5)(2,4,6)(8,9)(10,11)(12,13,14)(16,17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SiOOOC3C3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s11;s12;s13;s11;s12;s13;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734764 0.000000 1.708971 2.898915 0.000000 1.723155 2.734132 2.729872 0.000000 1.873010 2.979279 2.862734 3.036128 0.000000 2.867847 3.371150 4.176357 3.792512 1.421455 0.000000 2.866927 4.205030 3.124485 3.936416 1.420780 2.451208 0.000000 4.188250 4.745863 5.302816 5.066481 2.459148 1.412524 2.828875 0.000000 4.187148 5.368842 4.521094 5.175625 2.457869 2.827289 1.412564 2.448903 0.000000 4.712478 5.591838 5.443761 5.646438 2.839731 2.448566 2.449640 1.414205 1.414444 0.000000 2.862126 1.412474 3.566181 4.110014 3.754426 4.027162 4.835096 5.243424 5.884464 6.059404 0.000000 2.867703 3.675965 1.413905 3.406924 4.266660 5.551709 4.474717 6.712282 5.853091 6.840566 4.202021 0.000000 2.867785 3.407478 4.124720 1.411568 3.811442 4.122757 4.846524 5.316911 5.896426 6.096192 4.810357 4.770445 0.000000 4.095927 2.400116 5.002819 5.037985 4.907533 4.825315 6.114453 5.970072 7.050466 6.991001 1.507664 5.543903 5.398297 0.000000 3.255189 3.501862 2.481143 3.383405 5.011266 6.104610 5.556208 7.410367 6.965483 7.782188 4.048767 1.512177 4.515383 5.108650 0.000000 4.055171 4.854275 4.999308 2.400179 4.845287 5.228579 5.614737 6.250609 6.578436 6.858971 6.263411 5.478849 1.507881 6.886831 5.263108 0.000000 3.307322 2.440488 3.422767 4.817389 3.977073 4.474762 4.720139 5.529916 5.727834 6.082125 1.359148 3.980299 5.763478 2.556127 4.151935 7.139215 0.000000 4.035102 4.953562 2.372969 4.580289 5.130094 6.498841 4.989318 7.518155 6.260024 7.417572 5.336765 1.355338 5.956122 6.720208 2.557400 6.491793 4.857086 0.000000 3.365026 3.277396 4.884754 2.437661 4.143153 4.038287 5.396736 5.221170 6.330519 6.257230 4.548066 5.607877 1.358755 4.778482 5.210683 2.557132 5.706170 6.886384 0.000000 2.995571 2.988616 4.544356 3.737852 2.188012 1.096455 3.448242 2.172929 3.923681 3.438436 3.659046 5.821152 3.809347 4.163104 6.108569 5.059459 4.400354 6.915374 3.387290 0.000000 2.982680 4.479613 2.632679 3.984417 2.179911 3.443262 1.095532 3.924361 2.179520 3.443069 5.100070 3.821158 5.096625 6.501968 5.082247 5.742398 4.824360 4.112668 5.845744 4.353788 0.000000 5.043758 5.355147 6.286289 5.822254 3.449961 2.176099 3.924506 1.095633 3.442693 2.180732 5.775999 7.683331 5.866043 6.263806 8.276658 6.803396 6.170088 8.547452 5.551970 2.497104 5.019983 0.000000 5.042631 6.314304 5.087466 5.991371 3.448662 3.922951 2.175830 3.442441 1.095671 2.180589 6.784328 6.313870 6.779943 8.013348 7.559888 7.333347 6.482212 6.502056 7.321050 5.019330 2.507462 4.349218 0.000000 5.808485 6.650038 6.497809 6.704301 3.935761 3.441459 3.442546 2.179864 2.180508 1.096031 7.053738 7.882857 7.086661 7.921472 8.863243 7.775991 7.033539 8.391031 7.208245 4.341939 4.348483 2.512261 2.512580 0.000000 4.981620 3.357711 5.688822 6.055937 5.680958 5.588603 6.781944 6.616079 7.647952 7.577852 2.162354 6.152808 6.486803 1.101709 5.755874 7.973617 2.703293 7.219924 5.877233 4.993538 7.144426 6.868574 8.562016 8.451969 0.000000 4.279049 2.683510 5.468345 5.134664 4.782042 4.387854 6.070303 5.432564 6.860897 6.590763 2.159553 6.202269 5.275993 1.105906 5.850953 6.773724 3.269076 7.417209 4.455759 3.570622 6.626721 5.562668 7.881870 7.462321 1.795443 0.000000 4.372240 2.653125 5.259351 4.983631 5.488107 5.486685 6.741688 6.724684 7.780387 7.775498 2.155994 5.596695 5.220015 1.105481 4.872706 6.646145 3.272850 6.826449 4.569263 4.756168 7.053967 7.028448 8.751756 8.745105 1.796379 1.780488 0.000000 4.346948 4.547410 3.410936 4.361137 6.072992 7.197586 6.522293 8.489658 7.925320 8.809286 4.966275 2.159716 5.424514 5.937191 1.101550 6.013123 4.963976 2.697023 6.150624 7.208915 5.947000 9.369544 8.446571 9.880931 6.489259 6.758439 5.609429 0.000000 3.234755 2.934404 2.778503 3.660051 4.990497 5.926998 5.707912 7.264326 7.086020 7.767617 3.206540 2.167071 4.690683 4.150272 1.106937 5.681176 3.363769 3.267598 5.108698 5.802514 5.386072 8.053826 7.766841 8.849938 4.726607 4.987043 3.896279 1.792097 0.000000 3.100451 3.444003 2.778204 2.677226 4.920185 5.926330 5.586624 7.264076 6.989946 7.723766 4.309574 2.166787 3.640156 5.246635 1.106129 4.270784 4.708579 3.280673 4.417385 5.849789 5.210794 8.086745 7.646393 8.812112 6.047263 5.843315 4.901949 1.794515 1.785992 0.000000 4.957170 5.547267 6.035973 3.357678 5.640777 5.800720 6.482315 6.745222 7.340936 7.458100 6.934764 6.525369 2.163053 7.370407 6.199492 1.101862 7.923883 7.570317 2.705895 5.499623 6.712624 7.151147 8.128177 8.314863 8.470915 7.145678 7.065680 6.924381 6.538837 5.171109 0.000000 4.162895 5.272295 4.990111 2.686927 4.609280 5.051630 5.144968 5.906006 5.987993 6.328748 6.675750 5.590717 2.159105 7.448189 5.663102 1.105426 7.420594 6.464341 3.267427 5.094005 5.253280 6.514413 6.647703 7.185860 8.516983 7.306960 7.343871 6.431770 6.174703 4.765712 1.797892 0.000000 4.362336 5.162817 4.993393 2.646528 5.436200 6.016462 6.123086 7.110216 7.202187 7.642089 6.536876 5.185454 2.154411 7.208238 4.832916 1.105534 7.344392 6.119695 3.274634 5.880785 6.066729 7.739930 7.891042 8.594201 8.268551 7.249376 6.862501 5.423811 5.387092 3.781079 1.796048 1.779409 0.000000 2.984380 2.737246 2.658860 4.583664 3.582511 4.376443 4.054129 5.382457 5.121745 5.703454 2.155435 3.260165 5.716572 3.553480 3.793317 6.975342 1.094885 3.978528 5.902701 4.551604 3.975122 6.172929 5.764925 6.666118 3.795054 4.192852 4.188464 4.598929 3.248552 4.441091 7.860410 7.126822 7.131006 0.000000 4.396057 3.421539 4.429619 5.897337 4.930479 5.301439 5.596999 6.229725 6.480301 6.765813 2.125629 4.863144 6.801726 2.803811 4.986753 8.199853 1.092371 5.605180 6.650463 5.195617 5.710694 6.780795 7.184911 7.639663 2.496538 3.560847 3.578509 5.674296 4.118155 5.631255 8.955981 8.502892 8.400106 1.871279 0.000000 4.289058 5.399811 2.600819 4.993098 4.994983 6.397707 4.559810 7.252358 5.697959 6.955828 5.754873 2.135778 6.390004 7.215412 3.543730 6.893866 5.143349 1.093111 7.346167 6.971861 3.570368 8.318977 5.784225 7.857394 7.687794 7.837333 7.462299 3.785309 4.176531 4.187674 7.991847 6.701659 6.625901 4.136023 5.865722 0.000000 4.972858 5.736900 3.377372 5.353846 6.190044 7.543001 6.079790 8.594727 7.344726 8.509883 6.055548 2.127607 6.671772 7.351690 2.812787 7.118106 5.569888 1.092392 7.612770 7.903574 5.190038 9.614902 7.554204 9.481063 7.797974 8.133256 7.347859 2.498491 3.566716 3.588021 8.173165 7.160156 6.603419 4.769795 6.223989 1.878847 0.000000 3.081529 2.506914 4.677354 2.718503 3.874943 3.663748 5.246123 4.919317 6.187720 6.053297 3.629149 5.453417 2.145565 3.726902 5.042018 3.547099 4.864322 6.776136 1.094194 2.852914 5.754077 5.214910 7.226726 7.021870 4.818703 3.361881 3.588953 6.026551 4.722534 4.427736 3.794604 4.191597 4.171999 5.207299 5.740807 7.242168 7.524926 0.000000 4.443832 4.298929 5.960353 3.419967 5.067343 4.780208 6.295324 5.815877 7.113667 6.907091 5.495921 6.653758 2.126283 5.528935 6.188587 2.807090 6.708306 7.921460 1.092523 4.059230 6.798601 5.988457 8.104311 7.780252 6.607775 5.084661 5.246490 7.074718 6.093057 5.328839 2.501946 3.560043 3.585496 6.961297 7.611024 8.388307 8.618216 1.878198 0.000000 C15H20O3Si 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 0 0 0 256.24419999999986 AuxInfo=1/0/N:17,14,18,15,19,16,10,8,9,6,7,11,12,13,5,2,3,4,1/E:(1,3,5)(2,4,6)(8,9)(10,11)(12,13,14)(16,17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SiOOOC3C3C3C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s3;s4;s11;s12;s13;s11;s12;s13;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3434913 0.2656257 0.2512272 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= 12561 NPrTT= 62586 LenC2= 11402 LenP2D= 35219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1097.06876360092 -1097.19828608890 -0.129522487974 -1097.51471714889 -0.316431059990 -1097.54514892744 -0.030431778548 -1097.57263094225 -0.027482014812 -1097.57465824038 -0.002027298135 -1097.57473794904 -0.000079708655 -1097.57474553871 -0.000007589671 -1097.57474861235 -0.000003073640 -1097.57461805733 0.000130555020 -1097.57461866773 -0.000000610407 -1097.57461854489 0.000000122847 -1097.57461892316 -0.000000378277 -1097.57461893497 -0.000000011810 -1097.57461893590 -0.000000000924 -1097.57461893607 -0.000000000176 -1097.57461893602 0.000000000053 -1097.57461894 17 1.092374226769e+03 -5.753101772513e+03 1.972853508234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296750. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.70D+02 8.80D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 5.87D+01 1.97D+00. 117 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.79D-01 5.71D-02. 117 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.59D-05 1.14D-03. 74 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.28D-09 1.45D-05. 7 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.09D-13 1.00D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.21D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.537 0.921 176.398 10.129 30.026 197.230 314.838 -0.609 293.611 29.278 92.617 372.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3437.600S 2017-07-29T00:27:09.000+02:00 -65.55014 -18.77813 -18.77688 -18.77380 -9.96844 -9.96559 -9.96466 -9.91800 -9.91692 -9.91535 -9.91450 -9.91375 -9.91336 -9.89506 -9.89112 -9.89062 -9.88129 -9.87773 -9.87698 -5.16365 -3.57592 -3.57506 -3.57213 -0.95396 -0.93411 -0.93118 -0.78142 -0.70922 -0.70041 -0.69747 -0.68239 -0.68151 -0.62687 -0.62442 -0.62242 -0.57276 -0.55243 -0.54033 -0.51687 -0.51046 -0.47294 -0.44135 -0.43360 -0.42814 -0.41381 -0.40786 -0.40652 -0.40099 -0.39925 -0.38703 -0.38312 -0.37947 -0.37737 -0.37409 -0.35715 -0.35233 -0.34932 -0.33541 -0.33029 -0.32849 -0.32672 -0.32082 -0.31144 -0.30822 -0.30741 -0.29552 -0.28166 -0.27080 -0.26091 -0.23817 -0.23401 -0.20057 -0.19740 -0.19538 -0.06066 -0.04547 -0.01433 -0.01001 -0.00275 0.01288 0.03971 0.06199 0.08445 0.09773 0.10625 0.11050 0.11429 0.11839 0.12228 0.12511 0.13053 0.13246 0.13402 0.13840 0.14162 0.14450 0.14612 0.15437 0.16252 0.16909 0.17283 0.17683 0.17918 0.18023 0.18364 0.18736 0.19618 0.20909 0.21171 0.22586 0.22890 0.23303 0.23949 0.25071 0.25725 0.26008 0.26299 0.26432 0.27039 0.27338 0.27795 0.28022 0.29297 0.29979 0.30874 0.31139 0.32666 0.33072 0.33352 0.33687 0.34879 0.35368 0.35610 0.35911 0.36331 0.36983 0.37443 0.37833 0.38654 0.39448 0.39803 0.40138 0.42160 0.42500 0.43060 0.43688 0.45239 0.45553 0.46535 0.48483 0.49211 0.49290 0.49704 0.52099 0.52455 0.55066 0.55658 0.56291 0.57611 0.58573 0.60650 0.60889 0.61502 0.63848 0.65033 0.66554 0.67503 0.71365 0.72800 0.75514 0.76138 0.78067 0.81794 0.84985 0.86323 0.87801 0.88015 0.89056 0.90825 0.91643 0.92436 0.93944 0.95032 0.96900 0.98156 0.99113 1.01684 1.01877 1.04714 1.05964 1.06677 1.07213 1.08356 1.09023 1.10582 1.10871 1.12201 1.13283 1.15017 1.15898 1.18088 1.20480 1.20860 1.21908 1.23181 1.24114 1.25457 1.25617 1.30538 1.33807 1.34304 1.48736 1.64646 1.68182 1.81884 4.99919 5.07913 5.13334 5.64097 22.33359 22.35709 22.36119 22.38004 22.54360 22.54508 22.61873 22.62275 22.62872 22.64465 22.66974 22.67644 22.68353 22.68532 22.77104 41.51603 41.53106 41.59879 142.99795 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 37 38 39 Si O O 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 H H 1.550979 -0.619193 -0.643781 -0.609057 -0.229305 -0.275374 -0.300750 -0.235434 -0.225318 -0.227595 0.467013 0.489728 0.483919 -0.759982 -0.777568 -0.758606 -0.688819 -0.690889 -0.693675 0.239302 0.262852 0.231300 0.231515 0.231741 0.226333 0.230029 0.238912 0.230023 0.249444 0.261630 0.222391 0.237586 0.236561 0.258173 0.223838 0.230243 0.225229 0.253245 0.223361 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 18 19 Si O O O C C C C C C C C C C C C C C C 1.550979 -0.619193 -0.643781 -0.609057 -0.229305 -0.036072 -0.037898 -0.004134 0.006197 0.004146 0.467013 0.489728 0.483919 -0.064707 -0.036471 -0.062068 -0.206808 -0.235417 -0.217070 0.00000 4.44261384e-01 1.29510219e-01 4.01022488e-01 1.99537226e+02 9.21085693e-01 1.76398392e+02 1.01290840e+01 3.00255081e+01 1.97230359e+02 -14.4668 -8.2080 -7.4460 0.0013 0.0014 0.0014 6.7883 27.0628 27.7486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7289 26.9590 27.6195 34.1977 35.2231 38.2830 45.9597 57.8367 68.0822 120.1445 133.7762 143.8543 176.0070 176.3359 198.8376 208.5196 217.2292 229.0304 253.2281 272.3166 285.3900 380.6313 392.9250 402.7791 409.9184 467.4292 475.9912 481.3237 485.1909 491.4915 498.1646 520.6498 590.1049 613.6017 663.2928 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