Gaussian 09 GINC-KIMIK2124 CBGUSER 000077008 EM64L-G09RevD.01 9-Jun-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 202.1753999999999 0 1 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5331.inp" -scrdir="/scratch/" chk=000077008.chk nprocshared=8 mem=31GB #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 000077008 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 28 16 16 16 16 14 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 2 3 4 5 10 11 12 13 7 8 9 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 14 27 28 29 30 31 1.6746 1.6747 1.6747 1.6635 1.4256 1.4257 1.4255 1.4202 1.4603 1.4603 1.4603 1.5381 1.0976 1.0971 1.5382 1.0976 1.0971 1.5383 1.0976 1.097 1.0971 1.0974 1.097 1.0973 1.0972 1.0974 1.5139 1.0972 1.0973 1.0937 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 7 7 8 6 6 6 10 10 15 6 6 6 11 11 17 6 6 6 12 12 19 2 2 2 7 7 21 3 3 3 8 8 23 4 4 4 9 9 25 5 5 5 14 14 27 13 13 13 29 29 30 1 1 1 1 1 1 2 3 4 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 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 10 11 12 13 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 108.7864 108.7875 110.1486 108.7766 110.1667 110.1361 119.9572 119.9455 119.9436 119.1413 117.5741 117.5874 117.5936 117.3775 107.1051 110.0329 107.1847 109.2825 105.102 117.3698 107.11 110.0397 107.1727 109.2852 105.1085 117.3739 107.1088 110.038 107.1772 109.2818 105.1056 113.9964 105.9189 111.204 107.4591 112.4128 105.1585 113.9906 105.9164 111.2209 107.4527 112.4124 105.1557 113.9913 105.9247 111.2292 107.4492 112.3985 105.1568 109.0062 110.4027 110.3981 109.0658 109.0661 108.8745 110.9565 110.6282 110.6315 108.8052 108.8064 106.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 10 10 10 11 11 11 12 12 12 13 13 13 7 21 22 8 23 24 9 25 26 14 27 28 10 15 16 10 15 16 11 17 18 11 17 18 12 19 20 12 19 20 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 29 30 31 29 30 31 29 30 31 -21.7738 96.5754 -142.6176 96.5671 -21.789 -142.6002 -21.7588 96.5966 -142.5733 59.9931 -60.0196 179.9877 -75.9932 166.0718 52.3488 -75.9949 166.0828 52.3564 -76.0071 166.0691 52.3328 -179.9967 -60.2128 60.2218 47.9349 -72.5612 173.713 -101.6575 137.8464 24.1206 -101.6818 137.839 24.0998 47.9087 -72.5705 173.6902 47.9305 -72.5564 173.7092 -101.6559 137.8572 24.1228 66.5585 -176.3939 -61.1652 -172.9871 -55.9395 59.2892 -59.5891 57.4585 172.6872 66.5893 -176.3738 -61.1525 -172.9644 -55.9275 59.2937 -59.5637 57.4732 172.6944 66.5708 -176.3839 -61.171 -172.9782 -55.9329 59.28 -59.5803 57.4651 172.6779 -179.9982 -59.1341 59.1338 59.3936 -179.7422 -61.4743 -59.3956 61.4686 179.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36929 LenC2= 7067 LenP2D= 23228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.34D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00574 0.00722 0.00798 0.00815 0.01279 0.01811 0.02836 0.02885 0.03167 0.04064 0.04195 0.04277 0.04853 0.05177 0.05261 0.05462 0.05506 0.05734 0.05739 0.05780 0.05847 0.05915 0.06077 0.06110 0.06917 0.07425 0.08451 0.08543 0.08858 0.08884 0.09236 0.09735 0.11181 0.11377 0.11450 0.11506 0.11694 0.11720 0.12458 0.13618 0.14178 0.14445 0.15695 0.15791 0.16041 0.16116 0.16369 0.16933 0.19220 0.19893 0.20262 0.20798 0.21513 0.22225 0.27625 0.27910 0.28368 0.28946 0.31176 0.33825 0.33954 0.33974 0.33976 0.33984 0.33986 0.33990 0.34004 0.34014 0.34034 0.34039 0.34090 0.34148 0.34233 0.34315 0.34383 0.34445 0.34871 0.34961 0.37190 0.38249 0.38348 0.40001 0.40372 0.40741 0.41608 0.42695 RFO step: Lambda=-2.12353093D-07. 1 2 3 0.00104228 0.00000113 0.00000000 0.00000513 0.00000510 0.00000510 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.32215 3.32295 3.29808 3.23959 2.74122 2.74068 2.74035 2.77080 2.81702 2.81735 2.81721 2.92333 2.09652 2.08656 2.92431 2.09631 2.08663 2.92405 2.09632 2.08686 2.08619 2.09906 2.08617 2.09867 2.08526 2.09870 2.89026 2.09749 2.09659 2.09162 2.08584 2.08581 2.01360 2.07031 1.74930 2.05892 1.75876 1.70367 2.12218 2.11706 2.11061 2.15507 2.00734 2.01083 2.01266 1.87731 1.95632 1.88330 1.95089 1.90283 1.89154 1.87937 1.95551 1.88282 1.95075 1.90224 1.89147 1.87461 1.95702 1.88287 1.95191 1.90225 1.89341 1.91165 1.88073 1.92048 1.92983 1.93122 1.88919 1.91086 1.88227 1.91894 1.92979 1.93219 1.88906 1.91196 1.87527 1.92207 1.93170 1.93221 1.88973 1.87800 1.91212 1.91235 1.93448 1.93525 1.89163 1.93131 1.92219 1.92337 1.89903 1.89931 1.88782 -0.98872 1.59813 -2.85971 1.64177 -0.94887 -2.77615 -0.94447 1.62805 -2.79594 1.11377 -0.95485 -3.05740 -0.73175 -2.83200 1.39488 -0.75905 -2.85971 1.36728 -0.76745 -2.86688 1.36164 -3.13732 -1.03281 1.04030 1.40597 -0.74530 -2.82667 -2.47151 1.66041 -0.42096 -2.45161 1.67959 -0.40091 1.42665 -0.72533 -2.80583 1.41278 -0.73835 -2.82218 -2.46696 1.66509 -0.41874 0.80576 2.87582 -1.31440 2.96035 -1.25279 0.84018 -1.23205 0.83800 2.93097 0.79765 2.86907 -1.32071 2.95253 -1.25923 0.83418 -1.24042 0.83100 2.92441 0.81587 2.88054 -1.30713 2.97014 -1.24838 0.84714 -1.21967 0.84500 2.94052 -3.13937 -1.03902 1.04235 1.05346 -3.12938 -1.04801 -1.04828 1.05206 3.13343 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00001 -0.00002 -0.00018 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00017 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00016 -0.00031 -0.00016 -0.00005 -0.00014 -0.00012 -0.00015 -0.00043 0.00004 0.00005 0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00005 -0.00002 0.00005 0.00001 0.00006 0.00006 0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00018 0.00011 0.00018 -0.00027 0.00036 0.00006 -0.00020 -0.00029 -0.00011 0.00048 0.00012 0.00018 0.00002 0.00000 -0.00009 -0.00008 0.00019 -0.00015 0.00012 -0.00009 -0.00004 -0.00003 0.00012 -0.00008 0.00011 0.00004 -0.00007 -0.00011 0.00013 -0.00015 0.00014 -0.00004 0.00005 0.00011 0.00003 -0.00007 -0.00008 -0.00009 0.00005 0.00016 0.00010 -0.00020 -0.00001 -0.00005 0.00006 0.00022 -0.00003 -0.00008 -0.00011 0.00013 0.00017 0.00012 -0.00012 -0.00013 -0.00017 -0.00007 0.00004 0.00000 0.00003 0.00003 -0.00002 0.00162 0.00094 0.00116 0.00135 0.00190 0.00170 0.00180 0.00114 0.00152 -0.00041 -0.00039 -0.00022 -0.00158 -0.00163 -0.00162 -0.00191 -0.00200 -0.00211 -0.00149 -0.00146 -0.00148 0.00046 0.00050 0.00047 0.00028 0.00011 0.00007 0.00068 0.00051 0.00047 0.00077 0.00071 0.00061 0.00030 0.00024 0.00015 0.00059 0.00044 0.00038 0.00103 0.00089 0.00082 0.00045 0.00051 0.00038 0.00046 0.00052 0.00039 0.00062 0.00068 0.00055 0.00064 0.00070 0.00063 0.00061 0.00067 0.00060 0.00078 0.00084 0.00076 0.00018 0.00020 -0.00002 0.00020 0.00022 0.00001 0.00036 0.00038 0.00017 -0.00007 -0.00006 -0.00006 -0.00029 -0.00028 -0.00028 0.00008 0.00009 0.00009 0.00007 0.00005 0.00014 0.00000 -0.00012 -0.00006 -0.00006 -0.00035 0.00001 0.00009 -0.00002 0.00009 -0.00005 0.00003 0.00007 -0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00007 0.00003 0.00006 0.00003 -0.00002 -0.00002 0.00006 0.00024 -0.00031 0.00006 -0.00016 -0.00019 -0.00012 -0.00003 0.00009 0.00067 -0.00009 -0.00019 -0.00021 -0.00003 0.00005 -0.00007 -0.00012 0.00006 0.00011 -0.00004 -0.00002 -0.00011 0.00007 -0.00001 0.00010 -0.00023 0.00013 0.00001 -0.00007 0.00004 0.00013 -0.00018 0.00000 -0.00007 -0.00003 0.00012 0.00015 -0.00022 -0.00006 0.00001 0.00006 0.00018 0.00003 -0.00012 0.00011 -0.00011 -0.00011 0.00010 0.00013 0.00010 0.00008 0.00015 -0.00004 -0.00010 -0.00019 -0.00003 -0.00003 -0.00005 0.00001 0.00001 0.00010 -0.00112 -0.00045 -0.00079 -0.00007 -0.00079 -0.00050 -0.00091 -0.00022 -0.00050 -0.00064 -0.00055 -0.00052 0.00073 0.00086 0.00071 0.00068 0.00077 0.00077 0.00070 0.00084 0.00068 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0.00005 -0.00010 0.00006 -0.00011 0.00027 -0.00021 0.00005 0.00004 0.00000 0.00005 0.00007 -0.00029 -0.00002 0.00017 0.00016 -0.00003 0.00002 -0.00015 0.00016 0.00011 -0.00015 0.00002 0.00003 0.00023 0.00025 0.00027 -0.00016 -0.00023 -0.00035 -0.00011 0.00000 -0.00005 0.00004 0.00004 0.00008 0.00049 0.00050 0.00038 0.00129 0.00110 0.00121 0.00089 0.00093 0.00102 -0.00104 -0.00094 -0.00074 -0.00086 -0.00076 -0.00090 -0.00123 -0.00123 -0.00134 -0.00079 -0.00062 -0.00080 0.00026 0.00035 0.00024 -0.00002 -0.00005 -0.00021 -0.00032 -0.00035 -0.00051 0.00021 0.00011 -0.00003 0.00043 0.00033 0.00019 0.00062 0.00064 0.00034 0.00041 0.00044 0.00014 0.00044 0.00037 0.00049 0.00040 0.00034 0.00046 0.00068 0.00061 0.00073 0.00053 0.00042 0.00053 0.00049 0.00037 0.00049 0.00082 0.00070 0.00082 -0.00016 -0.00015 -0.00020 -0.00018 -0.00017 -0.00023 0.00012 0.00013 0.00007 -0.00013 -0.00015 -0.00008 -0.00049 -0.00051 -0.00044 0.00021 0.00019 0.00026 3.32206 3.32269 3.29807 3.23955 2.74097 2.74050 2.74013 2.77002 2.81707 2.81749 2.81721 2.92343 2.09645 2.08663 2.92439 2.09627 2.08665 2.92408 2.09629 2.08687 2.08618 2.09911 2.08614 2.09874 2.08527 2.09877 2.89039 2.09757 2.09672 2.09164 2.08583 2.08580 2.01348 2.07067 1.74917 2.05872 1.75896 1.70354 2.12189 2.11677 2.11062 2.15622 2.00737 2.01081 2.01247 1.87728 1.95628 1.88315 1.95096 1.90275 1.89177 1.87925 1.95544 1.88268 1.95093 1.90216 1.89169 1.87443 1.95708 1.88277 1.95197 1.90214 1.89368 1.91144 1.88078 1.92052 1.92983 1.93127 1.88926 1.91057 1.88224 1.91911 1.92994 1.93216 1.88908 1.91180 1.87543 1.92217 1.93155 1.93223 1.88975 1.87823 1.91237 1.91262 1.93432 1.93501 1.89128 1.93120 1.92219 1.92332 1.89907 1.89936 1.88789 -0.98822 1.59863 -2.85932 1.64306 -0.94777 -2.77495 -0.94358 1.62898 -2.79492 1.11273 -0.95579 -3.05814 -0.73260 -2.83277 1.39397 -0.76028 -2.86094 1.36594 -0.76824 -2.86750 1.36084 -3.13706 -1.03246 1.04054 1.40595 -0.74535 -2.82688 -2.47182 1.66007 -0.42147 -2.45140 1.67970 -0.40094 1.42709 -0.72501 -2.80564 1.41340 -0.73771 -2.82184 -2.46655 1.66553 -0.41860 0.80621 2.87619 -1.31391 2.96075 -1.25245 0.84064 -1.23137 0.83861 2.93170 0.79818 2.86948 -1.32018 2.95302 -1.25886 0.83467 -1.23961 0.83170 2.92522 0.81571 2.88039 -1.30733 2.96995 -1.24855 0.84691 -1.21955 0.84513 2.94059 -3.13950 -1.03917 1.04227 1.05297 -3.12989 -1.04845 -1.04807 1.05225 3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000023 0.004159 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.413097e-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 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 2 3 4 5 10 11 12 13 7 8 9 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 14 27 28 29 30 31 1.758 1.7584 1.7453 1.7143 1.4506 1.4503 1.4501 1.4662 1.4907 1.4909 1.4908 1.547 1.1094 1.1042 1.5475 1.1093 1.1042 1.5473 1.1093 1.1043 1.104 1.1108 1.104 1.1106 1.1035 1.1106 1.5295 1.1099 1.1095 1.1068 1.1038 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 7 7 8 6 6 6 10 10 15 6 6 6 11 11 17 6 6 6 12 12 19 2 2 2 7 7 21 3 3 3 8 8 23 4 4 4 9 9 25 5 5 5 14 14 27 13 13 13 29 29 30 1 1 1 1 1 1 2 3 4 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 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 10 11 12 13 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 115.3709 118.6201 100.2275 117.9673 100.7696 97.613 121.5921 121.2985 120.9289 123.4766 115.0123 115.212 115.3172 107.5618 112.089 107.9053 111.778 109.024 108.3771 107.68 112.0422 107.8778 111.7698 108.9905 108.3734 107.4075 112.1293 107.8804 111.8365 108.991 108.4845 109.5296 107.7578 110.0352 110.5712 110.6506 108.2426 109.4844 107.8458 109.9472 110.5686 110.7062 108.2351 109.547 107.4453 110.1262 110.6785 110.7076 108.2733 107.6016 109.5564 109.5694 110.8374 110.8814 108.3825 110.6558 110.1331 110.2011 108.8062 108.8225 108.1638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 10 10 10 11 11 11 12 12 12 13 13 13 7 21 22 8 23 24 9 25 26 14 27 28 10 15 16 10 15 16 11 17 18 11 17 18 12 19 20 12 19 20 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 29 30 31 29 30 31 29 30 -56.6493 91.5663 -163.8491 94.0663 -54.3661 -159.0618 -54.114 93.2803 -160.1955 63.8144 -54.7091 -175.1763 -41.926 -162.2617 79.9205 -43.4905 -163.8495 78.3394 -43.9716 -164.2603 78.0162 -179.7551 -59.1758 59.6048 80.556 -42.7023 -161.9564 -141.6069 95.1348 -24.1193 -140.4667 96.2336 -22.9704 81.7412 -41.5585 -160.7625 80.9463 -42.3045 -161.6992 -141.3466 95.4025 -23.9921 46.1669 164.7721 -75.3097 169.6155 -71.7793 48.1389 -70.5914 48.0138 167.932 45.7017 164.3855 -75.6712 169.1677 -72.1486 47.7948 -71.0709 47.6128 167.5562 46.7457 165.0428 -74.8932 170.1762 -71.5267 48.5373 -69.8819 48.4151 168.4792 -179.8724 -59.5316 59.7221 60.3589 -179.3004 -60.0466 -60.0621 60.2787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1753999999999 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.674583 0.000000 1.674734 2.723100 0.000000 1.674687 2.723081 2.723019 0.000000 1.663500 2.736885 2.737312 2.736763 0.000000 3.286765 3.132795 3.132990 3.132913 4.950265 0.000000 3.380669 2.486222 3.563346 3.638561 4.936448 1.460297 0.000000 3.380678 3.638268 2.486347 3.563278 4.936649 1.460269 2.497807 0.000000 3.380676 3.563134 3.638521 2.486309 4.936361 1.460278 2.497990 2.498048 0.000000 2.687127 1.425577 2.993726 3.612197 3.973431 2.561988 1.538062 3.042639 3.513151 0.000000 2.687208 3.612090 1.425700 2.993460 3.973721 2.561966 3.513172 1.538187 3.042719 3.541930 0.000000 2.687006 2.993409 3.612119 1.425540 3.972960 2.562114 3.042920 3.513321 1.538284 3.541833 3.541813 0.000000 2.661809 3.264332 3.265054 4.062771 1.420227 5.776796 5.560416 5.599072 6.040336 4.306543 4.666419 5.218487 0.000000 3.966815 4.630783 4.631480 5.102655 2.389419 7.198446 7.007882 7.032203 7.313091 5.765900 5.981985 6.329508 1.513888 0.000000 4.356396 3.386782 4.281564 4.703127 5.886618 2.068806 1.097568 2.830034 3.291977 2.137245 4.104388 4.075092 6.367188 7.846595 0.000000 3.792029 2.748472 4.354071 3.757154 5.257989 2.105649 1.097111 3.420631 2.571859 2.164198 4.353673 2.854405 5.989834 7.350609 1.742344 0.000000 4.356445 4.702900 3.386813 4.281582 5.886800 2.068855 3.291874 1.097582 2.830471 4.074829 2.137206 4.104716 6.597997 7.995096 3.432930 4.115395 0.000000 3.791773 3.756585 2.748386 4.353801 5.258081 2.105662 2.571597 1.097050 3.420775 2.853911 2.164296 4.353663 5.662312 7.144110 2.575153 3.639906 1.742383 0.000000 4.356325 4.281279 4.703098 3.386773 5.886339 2.068829 2.830255 3.292095 1.097557 4.104324 4.074912 2.137332 6.995619 8.255905 3.433166 2.575319 3.433466 4.115541 0.000000 3.792014 4.353795 3.757058 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0.00004 -0.02136 0.02821 -0.01563 0.01426 -0.11178 -0.01747 -0.14600 -0.80214 -0.22276 0.11667 -0.00779 -0.05963 0.03153 -0.15294 -0.14081 0.13624 0.05067 0.24417 0.24535 0.26795 0.04816 -1.63316 0.65001 0.08077 -0.50472 0.08445 -0.81555 -0.53587 0.75977 0.11337 0.15158 -0.12286 0.26303 -0.01410 0.15687 0.47181 0.00570 0.07294 0.40551 0.19166 -0.01329 -0.03354 0.10021 -0.03496 -0.11860 -0.03862 0.00903 -0.02700 -0.02922 -0.11153 0.08530 -0.30785 -0.03002 0.62047 0.29928 -0.42432 -0.02237 0.09993 -0.60416 0.01374 0.03376 0.15714 0.04244 0.08565 0.09151 0.20849 0.06390 0.23316 -0.04531 -0.18938 -0.97937 -0.13544 -0.32091 0.42325 0.40805 0.05194 -0.58567 -0.17764 0.71159 -0.56699 0.25160 -0.43313 0.55220 -0.03492 1.85269 -1.06686 0.26924 -0.22802 0.19264 -0.08054 0.10817 0.17114 0.10468 0.09156 0.15010 0.27023 -0.13498 -0.05778 -0.00206 0.09002 0.02595 -0.10912 -0.00641 0.21689 -0.02258 -0.02925 0.04027 -0.10270 -0.05970 0.00830 -0.05694 0.01680 -0.06986 0.03224 -0.03654 0.01797 -0.13234 -0.00537 -0.00072 -0.00852 0.01031 0.00220 -0.01543 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74945 1.22069 0.89536 1.08455 0.80334 0.06443 1.97622 1.97376 1.97452 0.00954 0.01155 0.01121 0.44565 0.40605 0.41337 0.14011 0.12125 0.14566 1.13217 0.85969 0.91575 0.92770 1.15359 1.13305 1.20334 0.40679 0.37309 0.44143 1.13216 0.85971 0.91427 0.92830 1.09284 1.24555 1.15380 0.35735 0.49376 0.37832 1.13216 0.85970 0.91609 0.92855 1.07944 1.19088 1.21998 0.33383 0.41638 0.46949 1.13217 0.85969 0.91906 0.93590 1.06137 1.12880 1.30006 0.29249 0.39457 0.52779 1.15915 0.83119 0.81428 0.66211 1.26065 0.91696 0.90556 0.46571 0.04177 0.02764 1.17430 0.81422 0.73453 0.60537 0.89198 0.91361 0.84747 0.11406 0.17697 0.13781 1.17430 0.81421 0.73460 0.60559 0.90774 0.91845 0.82707 0.14920 0.18886 0.08853 1.17430 0.81421 0.73456 0.60575 0.90957 0.79320 0.95038 0.14857 0.06884 0.21111 1.17437 0.81418 0.74667 0.58300 0.80345 0.82080 0.98201 0.05059 0.11044 0.21445 1.17437 0.81419 0.74673 0.58600 0.74809 0.96713 0.89059 0.04787 0.18285 0.14159 1.17437 0.81418 0.74648 0.58464 0.75384 0.96294 0.88883 0.03916 0.19994 0.13513 1.17433 0.81430 0.74558 0.57215 0.83246 0.80604 0.97766 0.03286 0.09427 0.16879 1.17420 0.81431 0.72835 0.66598 0.87344 0.92101 0.93733 0.12393 0.19622 0.24299 0.51883 0.25467 0.51738 0.25608 0.51875 0.25479 0.51767 0.25804 0.51879 0.25469 0.51753 0.25625 0.51911 0.26275 0.51865 0.26468 0.51917 0.26206 0.51776 0.26069 0.51881 0.26008 0.51803 0.26415 0.52054 0.26684 0.52069 0.26522 0.51316 0.28581 0.51242 0.25818 0.51243 0.25808 2.6184 2.0165 -0.0022 3.3049 -87.2973 -90.6226 -89.3858 -5.6653 0.0242 -0.0238 1.8046 -1.5207 -0.2839 -5.6653 0.0242 -0.0238 -10.4856 10.7027 -7.0501 21.2579 6.6626 0.1492 21.1008 -1.3489 6.8039 -1.1630 -2684.0377 -677.9314 -639.3695 -53.2750 0.3632 -6.8489 -2.1033 -3.0957 0.6214 -549.2091 -542.5388 -213.5893 -1.0906 3.3796 9.6916 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 0 202.1753999999999 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758007 0.000000 1.758427 2.971830 0.000000 1.745270 3.012622 3.002748 0.000000 1.714320 2.664529 2.675359 2.603385 0.000000 2.379408 2.712265 2.710098 2.714772 4.093300 0.000000 3.076348 2.449004 3.745810 3.582187 4.661160 1.490704 0.000000 3.082129 3.568824 2.448519 3.758463 4.675917 1.490880 2.514814 0.000000 3.071291 3.761902 3.583736 2.449212 4.637092 1.490806 2.517539 2.519153 0.000000 2.804764 1.450594 3.548863 3.902057 4.042656 2.450901 1.546960 3.169158 3.719384 0.000000 2.800918 3.872864 1.450304 3.574503 4.036308 2.453312 3.712820 1.547476 3.189131 3.993449 0.000000 2.783964 3.575633 3.895040 1.450132 3.974671 2.448875 3.173905 3.717356 1.547342 4.010397 4.018621 0.000000 2.803882 3.264978 3.189166 4.036189 1.466242 5.069016 5.496876 5.384585 5.864309 4.547173 4.638513 5.371849 0.000000 4.074456 4.575737 4.552977 4.926464 2.417723 6.432260 6.871919 6.826505 7.051113 5.936314 5.982770 6.326031 1.529457 0.000000 4.082858 3.416429 4.454291 4.601488 5.691031 2.167225 1.109430 2.698809 3.096890 2.213009 4.142641 4.049271 6.433053 7.857516 0.000000 3.431130 2.780460 4.465153 3.494364 4.898516 2.110323 1.104160 3.418037 2.532503 2.173893 4.525419 2.809857 5.888916 7.133573 1.795106 0.000000 4.080644 4.592300 3.415275 4.457630 5.689433 2.166717 3.102044 1.109318 2.697248 4.051565 2.213278 4.141663 6.454676 7.871130 2.981493 3.894066 0.000000 3.456256 3.484880 2.783527 4.483730 4.956002 2.110145 2.523381 1.104196 3.417973 2.803924 2.173937 4.526204 5.420190 6.930200 2.490847 3.595305 1.795004 0.000000 4.074963 4.468663 4.602976 3.417556 5.658895 2.167732 2.700973 3.101017 1.109326 4.147880 4.066185 2.214003 6.878339 8.076297 2.972472 2.504548 2.975509 3.884867 0.000000 3.433611 4.477950 3.502792 2.774414 4.893851 2.110205 3.419150 2.533948 1.104318 4.527152 2.831074 2.173916 6.091890 7.242327 3.888384 3.603798 2.495489 3.603623 1.796363 0.000000 3.698855 2.073594 4.607172 4.664860 4.723825 3.407265 2.193616 4.205404 4.525866 1.103963 5.096598 4.673455 5.140287 6.419410 2.640020 2.445494 5.004837 3.769947 4.791546 5.438477 0.000000 3.218467 2.107627 3.419296 4.579654 4.388378 2.838292 2.199751 3.007310 4.284387 1.110777 3.769444 4.806328 4.620018 6.092069 2.497299 3.094453 3.900543 2.301975 4.747277 4.916540 1.794518 0.000000 3.700874 4.629821 2.074467 4.634968 4.734973 3.408374 4.515414 2.194033 4.224251 4.650199 1.103955 5.121692 5.058649 6.392229 4.781820 5.432881 2.642727 2.443118 5.017146 3.799613 5.730386 4.180598 0.000000 3.199315 4.555433 2.106112 3.443038 4.338832 2.844747 4.286454 2.200758 3.037168 4.796100 1.110568 3.806701 5.130312 6.322594 4.751535 4.925382 2.496488 3.094376 3.927698 2.338789 5.888003 4.738080 1.794257 0.000000 3.681702 4.634941 4.664983 2.068814 4.652475 3.406725 4.209252 4.527214 2.194949 5.112909 4.689678 1.103473 6.099519 6.896391 5.000283 3.775774 4.787192 5.439766 2.640685 2.449179 5.753457 5.897206 5.772623 4.235866 0.000000 3.182678 3.440504 4.561708 2.108218 4.290838 2.832964 3.009725 4.279668 2.200670 3.785631 4.807391 1.110583 5.640264 6.563719 3.897135 2.304918 4.743580 4.910497 2.501594 3.095586 4.205304 4.749008 5.896936 4.765319 1.794313 0.000000 3.058303 2.878715 3.581533 4.474280 2.114559 5.109704 5.240972 5.470982 6.081614 4.052029 4.985244 5.661866 1.109941 2.186080 6.121755 5.647702 6.576695 5.312609 7.008084 6.464105 4.474943 4.081019 5.381684 5.647319 6.512176 5.754166 0.000000 3.061469 3.728875 2.789726 4.416395 2.114366 5.116212 5.705513 5.119544 5.988028 4.821306 4.166795 5.734746 1.109470 2.186280 6.542898 6.265133 6.153203 5.120524 7.032199 6.057654 5.549654 4.669953 4.377475 4.696952 6.454675 6.157653 1.799885 0.000000 4.951844 5.283621 5.225050 5.963206 3.392044 7.249212 7.624083 7.517309 7.987801 6.554931 6.644599 7.352981 2.181433 1.106837 8.553099 7.961668 8.577486 7.501114 9.011055 8.169237 6.984480 6.574351 6.908893 7.070134 7.964029 7.575841 2.538500 2.537018 0.000000 4.315177 5.176633 4.648101 4.901665 2.663445 6.662436 7.305649 7.007541 7.108338 6.552987 5.996135 6.344077 2.172493 1.103780 8.307831 7.553316 7.986061 7.254458 8.172371 7.155258 7.143834 6.727666 6.403285 6.156070 6.765964 6.722636 3.099894 2.528950 1.797525 0.000000 4.315056 4.607826 5.160288 4.956552 2.666027 6.659421 6.953124 7.267964 7.189320 6.014670 6.588694 6.281722 2.173346 1.103763 7.984158 7.055265 8.316083 7.391373 8.154286 7.502638 6.351959 6.336495 7.123769 6.905430 6.823715 6.360691 2.528058 3.100476 1.797694 1.787793 0.000000 1.0001421 0.4532350 0.4483250 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 36929 LenC2= 7089 LenP2D= 23194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.92D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -958.916753752245 -958.992586705861 -0.075832953616 -959.234701855238 -0.242115149377 -959.242083794001 -0.007381938763 -959.247204091357 -0.005120297356 -959.247434678591 -0.000230587234 -959.247466413885 -0.000031735294 -959.247467512721 -0.000001098835 -959.247676111537 -0.000208598817 -959.247676721589 -0.000000610051 -959.247676725495 -0.000000003906 -959.247676885129 -0.000000159635 -959.247676887202 -0.000000002073 -959.247676887793 -0.000000000591 -959.247676887787 0.000000000006 -959.247676887818 -0.000000000030 -959.247676888 16 9.560806472071e+02 -4.652487354738e+03 1.539423685823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03016863e+00 7.93352064e-01 -8.75464789e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 8 8 8 8 7 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 -0.004030643 -0.012372222 0.000157307 -0.009805112 -0.001490259 0.013974491 -0.012014466 0.012040971 -0.005902089 -0.011483140 -0.010761619 -0.009753577 0.005638488 -0.022934620 0.000912796 -0.016948629 -0.002806739 -0.000035736 0.005009673 0.007683989 -0.001687682 0.007154148 -0.003828300 -0.004712948 0.006288567 -0.000810080 0.006762158 0.011767993 0.018618621 0.017436693 0.013167692 0.009288781 -0.022765526 0.017375739 -0.019304940 0.006205940 -0.024794839 0.016455613 -0.000438542 -0.003089365 -0.006192699 -0.000113022 0.003030413 0.010740182 0.003148840 -0.000373518 -0.005489651 0.002745839 0.005135871 -0.001435683 -0.010259202 -0.002104639 0.004899604 0.003244000 0.006088824 -0.006808870 0.007112192 -0.001257225 0.000051153 -0.006049697 0.000978320 0.003107236 0.006849436 0.000810293 0.000639125 -0.009650548 0.000609534 0.004568005 -0.005954337 0.001942391 -0.008227768 0.004379708 0.002237642 -0.006735970 -0.001018534 -0.000521407 0.007904178 0.005364345 0.002951902 0.005954344 0.005847375 0.002705280 0.005989554 -0.005876682 -0.004780180 0.005841105 0.000007143 -0.000860762 -0.002264369 -0.005736697 -0.000828844 -0.002318671 0.005806556 0.024794839 0.008493720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.278623658416 -959.278632291582 -0.000008633166 -959.278631446797 0.000000844784 -959.278633693582 -0.000002246785 -959.278633704422 -0.000000010839 -959.278633707583 -0.000000003161 -959.278633707870 -0.000000000287 -959.278633707868 0.000000000002 -959.278633707867 0.000000000001 -959.278633708 9 9.549742256201e+02 -4.634298202865e+03 1.531365055504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.533274 -18.747207 -18.747019 -18.746795 -18.714609 -14.049209 -9.955281 -9.955114 -9.954795 -9.951159 -9.951106 -9.950807 -9.914716 -9.857666 -5.143390 -3.554769 -3.554462 -3.553886 -0.931746 -0.903294 -0.901732 -0.876889 -0.860995 -0.702784 -0.702492 -0.654856 -0.639717 -0.579134 -0.578989 -0.540474 -0.519086 -0.480062 -0.468434 -0.468226 -0.446085 -0.431238 -0.431133 -0.407702 -0.398908 -0.398366 -0.382712 -0.378044 -0.372146 -0.370073 -0.348242 -0.338210 -0.337483 -0.320364 -0.306062 -0.289342 -0.287857 -0.255389 -0.252544 -0.235972 -0.229054 -0.228261 -0.221227 -0.210284 -0.190187 0.005975 0.059615 0.065963 0.067613 0.070164 0.071172 0.076093 0.087576 0.091888 0.093531 0.107436 0.125628 0.132531 0.135823 0.136515 0.144390 0.153159 0.154356 0.165147 0.169714 0.171567 0.183790 0.195320 0.197616 0.200402 0.202436 0.207726 0.217016 0.221588 0.223475 0.226589 0.240720 0.263768 0.267263 0.273283 0.296676 0.302765 0.304959 0.306321 0.321745 0.327350 0.330237 0.335603 0.340643 0.349193 0.355393 0.380795 0.387584 0.393764 0.407786 0.427346 0.431188 0.440816 0.448940 0.462214 0.465733 0.490133 0.510937 0.529969 0.568925 0.665498 0.695107 0.735998 0.757511 0.770445 0.802368 0.837075 0.860290 0.867685 0.870484 0.880329 0.887155 0.912670 0.917671 0.932421 0.938953 0.946264 0.969991 0.985928 0.999529 1.015690 1.043353 1.055131 1.076537 1.081330 1.095787 1.100293 1.112714 1.130991 1.134895 1.138835 1.155981 1.166548 1.179705 1.204856 1.233571 1.295222 1.308540 1.321392 1.337768 1.522246 1.615725 1.624732 1.679962 1.800243 4.970004 5.011393 5.147143 5.643280 22.473272 22.487356 22.487939 22.528747 22.583069 22.597623 22.598155 22.655119 31.499220 41.495804 41.506672 41.549753 41.595287 142.989546 92.157919 29.118231 29.118262 29.118058 29.118490 22.049817 15.959698 15.959626 15.959588 15.957640 15.957786 15.957746 15.961238 15.956825 13.072953 12.106598 12.108657 12.106167 2.235225 2.560147 2.559462 2.253170 2.386611 1.629393 1.630761 1.599455 1.624441 1.584962 1.584396 1.600008 1.528704 1.654189 1.185353 1.190967 1.256745 1.417392 1.426298 1.308406 1.439977 1.451692 1.071968 1.535790 1.456119 1.399014 1.193057 1.420723 1.421687 1.490282 1.240966 1.973606 1.233391 2.083929 2.101941 1.988534 2.159841 2.169578 2.266195 2.251832 2.175611 2.669335 1.656152 1.575413 1.365118 1.381571 1.568969 1.759751 1.462743 1.514174 1.537729 1.972355 1.460102 1.345995 1.378300 1.287371 1.256621 1.414365 1.370829 1.355468 1.352495 1.434267 1.479708 1.361431 1.494287 1.377818 1.090400 1.558042 1.381780 1.597744 1.287361 1.554030 1.989886 1.382036 1.390349 1.182440 1.646950 1.673474 1.613084 1.544113 1.244687 1.588091 1.493845 2.702928 2.103855 2.503430 2.589377 2.486362 2.329827 2.266647 2.156709 2.295841 2.129512 1.999099 1.778263 1.812919 2.451664 1.815644 1.944732 1.947175 2.082732 2.730114 2.585707 2.591507 2.742564 2.991991 2.786419 2.602369 2.927370 3.009929 2.843766 2.948325 2.971642 2.891487 2.977463 2.938909 2.912148 2.945741 2.990434 2.942265 2.793099 2.938518 2.829022 2.781086 2.776986 2.699764 2.598040 2.536683 2.585102 2.715952 2.685260 2.763068 2.781839 2.846519 2.807288 3.128136 3.300730 3.175969 2.782797 2.826651 2.976983 3.714611 4.874445 4.932036 5.139683 5.510076 9.653852 9.692522 9.845982 22.114850 57.403105 57.408640 57.408758 57.405073 57.378573 57.384407 57.384164 57.381173 80.072327 105.851642 105.850544 105.846631 105.842485 369.975457 9.549742256201D+02 PT2344.700S Fri Jun 9 23:47:41 2017 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 Si O O O O N 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 1.553295 -0.546602 -0.556048 -0.546513 -0.551907 -0.085017 -0.410303 -0.408560 -0.410504 -0.299965 -0.299409 -0.299511 -0.218431 -0.677761 0.226500 0.226537 0.226459 0.224292 0.226516 0.226223 0.218149 0.216672 0.218780 0.221541 0.221108 0.217818 0.212626 0.214095 0.201033 0.229392 0.229494 0.00000 -14.04921 -9.95528 -9.95511 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0.86029 0.86768 0.87048 0.88033 0.88716 0.91267 0.91767 0.93242 0.93895 0.94626 0.96999 0.98593 0.99953 1.01569 1.04335 1.05513 1.07654 1.08133 1.09579 1.10029 1.11271 1.13099 1.13489 1.13883 1.15598 1.16655 1.17971 1.20486 1.23357 1.29522 1.30854 1.32139 1.33777 1.52225 1.61572 1.62473 1.67996 1.80024 4.97000 5.01139 5.14714 5.64328 22.47327 22.48736 22.48794 22.52875 22.58307 22.59762 22.59815 22.65512 31.49922 41.49580 41.50667 41.54975 41.59529 142.98955 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -65.53327 -18.74721 -18.74702 -18.74680 -18.71461 -14.04921 -9.95528 -9.95511 -9.95479 -9.95116 -9.95111 -9.95081 -9.91472 -9.85767 -5.14339 -3.55477 -3.55446 -3.55389 -0.93175 -0.90329 -0.90173 -0.87689 -0.86099 -0.70278 -0.70249 -0.65486 -0.63972 -0.57913 -0.57899 -0.54047 -0.51909 -0.48006 -0.46843 -0.46823 -0.44609 -0.43124 -0.43113 -0.40770 -0.39891 -0.39837 -0.38271 -0.37804 -0.37215 -0.37007 -0.34824 -0.33821 -0.33748 -0.32036 -0.30606 -0.28934 -0.28786 -0.25539 -0.25254 -0.23597 -0.22905 -0.22826 -0.22123 -0.21028 -0.19019 0.00597 0.05962 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0.09094 -0.36178 0.15371 0.00334 -0.04442 0.03803 -0.05957 0.09136 -0.04630 0.04344 0.21436 -0.04054 -0.03312 -0.00240 -0.10841 -0.04849 -0.01368 0.00716 -0.02835 -0.09162 0.01389 0.00020 -0.00677 -0.13627 -0.00124 -0.00145 -0.00791 0.00845 0.00350 -0.01259 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74946 1.22070 0.89559 1.08505 0.79239 0.13983 1.97294 1.97200 1.97226 0.01126 0.01199 0.01192 0.41060 0.39300 0.39382 0.10090 0.13957 0.15681 1.13231 0.85956 0.92737 0.93020 1.10161 1.12824 1.20584 0.38112 0.39332 0.46967 1.13230 0.85958 0.92587 0.93138 1.07184 1.26832 1.09810 0.35742 0.51626 0.37586 1.13230 0.85956 0.92844 0.93208 1.04719 1.13988 1.25140 0.31977 0.41750 0.49047 1.13225 0.85965 0.92145 0.94138 1.03003 1.13698 1.28621 0.30798 0.43391 0.53629 1.15938 0.83097 0.81520 0.75453 1.16728 0.92531 0.92052 0.48572 0.11332 0.10621 1.17435 0.81420 0.73599 0.61775 0.91376 0.88979 0.82376 0.13535 0.14661 0.11963 1.17435 0.81420 0.73618 0.61675 0.92251 0.90539 0.79932 0.15718 0.18605 0.05401 1.17436 0.81420 0.73612 0.61733 0.90604 0.77448 0.94637 0.15263 0.04402 0.20541 1.17441 0.81422 0.74449 0.59675 0.75533 0.86026 0.96675 0.05404 0.09779 0.21127 1.17442 0.81423 0.74459 0.59752 0.73936 0.96107 0.88122 0.05803 0.18937 0.11709 1.17441 0.81422 0.74441 0.59826 0.72355 0.94136 0.91765 0.04698 0.18497 0.13290 1.17444 0.81431 0.74546 0.58865 0.79305 0.82397 0.95289 0.03848 0.11091 0.16043 1.17425 0.81434 0.72839 0.66840 0.87029 0.90939 0.92851 0.13144 0.19366 0.24573 0.51226 0.26407 0.51481 0.24833 0.51222 0.26401 0.51504 0.25093 0.51222 0.26452 0.51465 0.24805 0.51430 0.25981 0.51552 0.29232 0.51450 0.26029 0.51514 0.28851 0.51428 0.25685 0.51521 0.28961 0.51573 0.28520 0.51550 0.28046 0.50906 0.30242 0.50919 0.26522 0.50924 0.26510 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 Si O O O O N 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 1.569915 -0.529243 -0.536915 -0.518594 -0.586141 -0.278451 -0.371189 -0.365947 -0.370958 -0.275314 -0.276894 -0.278720 -0.202566 -0.664411 0.223674 0.236856 0.223772 0.234028 0.223260 0.237302 0.225894 0.192155 0.225214 0.196342 0.228866 0.195183 0.199070 0.204047 0.188516 0.225587 0.225665 0.00000 2.92689296e+00 8.97823688e-01 -2.16363098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4394 2.2820 -0.5499 7.8010 -83.2022 -90.0136 -89.0653 -4.4008 1.5971 0.1638 4.2249 -2.5866 -1.6383 -4.4008 1.5971 0.1638 37.2390 2.7020 -10.8590 29.7776 5.9429 -4.7053 28.3578 -0.6178 0.1187 -0.9303 -2431.3961 -749.8439 -714.6651 -23.5128 -1.0954 -5.3547 7.9489 -17.8473 1.8853 -530.0536 -529.2001 -239.2136 0.5285 6.6800 14.0616 0 -959.2786337 3.774E-9 4.224E-5 3.1410932,-1.9230679,-1.2180253,-3.2718813,1.1873862,0.1217881 C01 [X(C8H17N1O4Si1)] 2.926893 0.8978237 -0.2163631 @ 0.000078064 -0.000010419 0.000016355 0.000000573 0.000056947 0.000020846 0.000005925 0.000031581 -0.000007666 0.000025552 -0.000037500 -0.000013127 -0.000114555 0.000195163 -0.000084603 0.000004938 -0.000027158 0.000051723 0.000024918 -0.000001624 -0.000011206 0.000015532 -0.000000422 -0.000044518 0.000034836 0.000009511 -0.000028410 -0.000027233 0.000014165 0.000009927 -0.000002097 -0.000002217 -0.000018692 -0.000017670 -0.000010222 0.000002953 0.000121083 -0.000215018 0.000105588 -0.000036939 -0.000036948 0.000010977 -0.000019131 -0.000004789 -0.000009729 -0.000013672 -0.000033350 0.000003353 -0.000006968 -0.000007690 0.000010532 -0.000021357 0.000003581 0.000023436 -0.000008951 -0.000000802 0.000012048 -0.000021763 0.000008764 -0.000012462 0.000002472 -0.000022596 0.000004607 -0.000009757 -0.000004312 -0.000007846 -0.000014690 0.000003514 0.000011175 -0.000001371 -0.000009577 -0.000006808 0.000014784 0.000003710 -0.000026846 -0.000006721 0.000005757 0.000005876 -0.000005214 0.000026958 -0.000002322 -0.000012077 0.000033186 -0.000013851 0.000000135 0.000012721 0.000001879 0.000004247 0.000011186 -0.000002799 0.000007106 0.000007899 -0.000000388 202.1753999999999 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000077008 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H17NO4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1753999999999 0 1 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8401.inp" -scrdir="/scratch/" chk=000077008-Freq.chk nprocshared=8 mem=31GB #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 000077008 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 28 16 16 16 16 14 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000363 0.000102 0.106804 0.027671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.6802296291 182 416 182 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1753999999999 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758007 0.000000 1.758427 2.971830 0.000000 1.745271 3.012623 3.002749 0.000000 1.714319 2.664530 2.675358 2.603385 0.000000 2.379408 2.712265 2.710099 2.714772 4.093300 0.000000 3.076348 2.449004 3.745810 3.582187 4.661160 1.490704 0.000000 3.082130 3.568825 2.448519 3.758463 4.675917 1.490880 2.514814 0.000000 3.071292 3.761902 3.583736 2.449212 4.637091 1.490806 2.517539 2.519152 0.000000 2.804765 1.450594 3.548864 3.902058 4.042656 2.450901 1.546960 3.169158 3.719384 0.000000 2.800918 3.872864 1.450304 3.574504 4.036307 2.453313 3.712820 1.547476 3.189131 3.993449 0.000000 2.783964 3.575634 3.895040 1.450131 3.974671 2.448875 3.173906 3.717356 1.547342 4.010398 4.018622 0.000000 2.803882 3.264978 3.189167 4.036189 1.466242 5.069017 5.496876 5.384586 5.864309 4.547174 4.638513 5.371849 0.000000 4.074456 4.575738 4.552977 4.926464 2.417724 6.432261 6.871919 6.826505 7.051113 5.936315 5.982771 6.326031 1.529457 0.000000 4.082858 3.416429 4.454291 4.601488 5.691030 2.167225 1.109429 2.698809 3.096890 2.213008 4.142640 4.049271 6.433052 7.857515 0.000000 3.431130 2.780460 4.465153 3.494364 4.898516 2.110323 1.104160 3.418037 2.532503 2.173892 4.525419 2.809858 5.888916 7.133573 1.795106 0.000000 4.080644 4.592300 3.415275 4.457630 5.689433 2.166717 3.102044 1.109318 2.697248 4.051565 2.213277 4.141662 6.454676 7.871130 2.981493 3.894065 0.000000 3.456255 3.484879 2.783527 4.483730 4.956001 2.110145 2.523381 1.104196 3.417972 2.803924 2.173937 4.526203 5.420190 6.930200 2.490846 3.595304 1.795004 0.000000 4.074963 4.468663 4.602976 3.417555 5.658894 2.167732 2.700972 3.101017 1.109326 4.147879 4.066185 2.214003 6.878339 8.076297 2.972471 2.504547 2.975509 3.884866 0.000000 3.433612 4.477951 3.502793 2.774414 4.893851 2.110206 3.419150 2.533948 1.104318 4.527153 2.831074 2.173916 6.091891 7.242327 3.888385 3.603799 2.495489 3.603622 1.796363 0.000000 3.698855 2.073595 4.607173 4.664860 4.723826 3.407265 2.193616 4.205405 4.525866 1.103963 5.096598 4.673456 5.140287 6.419410 2.640020 2.445494 5.004838 3.769947 4.791546 5.438478 0.000000 3.218467 2.107626 3.419296 4.579654 4.388378 2.838292 2.199752 3.007310 4.284387 1.110777 3.769444 4.806328 4.620018 6.092069 2.497299 3.094453 3.900543 2.301975 4.747277 4.916541 1.794519 0.000000 3.700875 4.629821 2.074467 4.634969 4.734972 3.408374 4.515414 2.194032 4.224250 4.650200 1.103954 5.121692 5.058650 6.392230 4.781819 5.432880 2.642727 2.443117 5.017146 3.799613 5.730386 4.180598 0.000000 3.199315 4.555433 2.106112 3.443038 4.338831 2.844748 4.286454 2.200758 3.037168 4.796100 1.110568 3.806700 5.130312 6.322594 4.751534 4.925381 2.496487 3.094376 3.927698 2.338789 5.888003 4.738080 1.794257 0.000000 3.681702 4.634941 4.664984 2.068813 4.652475 3.406726 4.209253 4.527214 2.194950 5.112910 4.689678 1.103473 6.099519 6.896391 5.000283 3.775775 4.787192 5.439766 2.640685 2.449179 5.753458 5.897207 5.772623 4.235865 0.000000 3.182678 3.440504 4.561708 2.108217 4.290837 2.832964 3.009726 4.279668 2.200670 3.785631 4.807391 1.110583 5.640263 6.563719 3.897135 2.304918 4.743580 4.910497 2.501594 3.095587 4.205304 4.749008 5.896936 4.765319 1.794313 0.000000 3.058302 2.878716 3.581533 4.474280 2.114559 5.109705 5.240972 5.470982 6.081614 4.052030 4.985244 5.661867 1.109941 2.186079 6.121755 5.647702 6.576694 5.312609 7.008084 6.464106 4.474944 4.081020 5.381684 5.647318 6.512177 5.754166 0.000000 3.061469 3.728875 2.789726 4.416396 2.114366 5.116212 5.705514 5.119545 5.988028 4.821306 4.166795 5.734746 1.109470 2.186280 6.542897 6.265133 6.153203 5.120524 7.032199 6.057655 5.549654 4.669953 4.377475 4.696953 6.454675 6.157653 1.799884 0.000000 4.951843 5.283621 5.225050 5.963207 3.392044 7.249212 7.624083 7.517309 7.987801 6.554931 6.644599 7.352982 2.181433 1.106837 8.553099 7.961668 8.577486 7.501114 9.011055 8.169237 6.984480 6.574351 6.908893 7.070134 7.964029 7.575841 2.538499 2.537017 0.000000 4.315177 5.176633 4.648101 4.901666 2.663446 6.662437 7.305649 7.007542 7.108339 6.552988 5.996136 6.344078 2.172493 1.103780 8.307831 7.553317 7.986061 7.254458 8.172371 7.155259 7.143835 6.727666 6.403285 6.156070 6.765965 6.722636 3.099894 2.528950 1.797524 0.000000 4.315056 4.607826 5.160288 4.956553 2.666028 6.659421 6.953125 7.267964 7.189320 6.014671 6.588695 6.281722 2.173345 1.103762 7.984158 7.055265 8.316082 7.391373 8.154285 7.502639 6.351959 6.336495 7.123769 6.905430 6.823715 6.360691 2.528057 3.100475 1.797694 1.787793 0.000000 C8H17NO4Si 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 0 202.1753999999999 AuxInfo=1/0/N:14,13,7,8,9,10,11,12,6,5,2,3,4,1/E:(3,4,5)(6,7,8)(11,12,13)/rA:31SiOOOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0001419 0.4532349 0.4483250 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= 7503 NPrTT= 36929 LenC2= 7089 LenP2D= 23194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.92D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -958.955934098886 -958.988051741065 -0.032117642179 -959.250657115052 -0.262605373987 -959.271049075388 -0.020391960336 -959.278369900863 -0.007320825474 -959.278764570197 -0.000394669334 -959.278781009683 -0.000016439486 -959.278786049508 -0.000005039826 -959.278651680683 0.000134368825 -959.278652198462 -0.000000517779 -959.278652143630 0.000000054832 -959.278652258813 -0.000000115183 -959.278652263653 -0.000000004839 -959.278652263836 -0.000000000184 -959.278652263851 -0.000000000015 -959.278652263899 -0.000000000048 -959.278652264 16 9.549741968087e+02 -4.634297852794e+03 1.531364774092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 4160749568 MDV= 4021959202 LenX= 4021959202 LenY= 4021925637 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.56D-15 1.04D-09 XBig12= 1.19D+02 2.45D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.56D-15 1.04D-09 XBig12= 2.15D+01 8.67D-01. 93 vectors produced by pass 2 Test12= 7.56D-15 1.04D-09 XBig12= 8.74D-02 2.53D-02. 93 vectors produced by pass 3 Test12= 7.56D-15 1.04D-09 XBig12= 2.97D-05 4.69D-04. 51 vectors produced by pass 4 Test12= 7.56D-15 1.04D-09 XBig12= 2.18D-09 4.72D-06. 5 vectors produced by pass 5 Test12= 7.56D-15 1.04D-09 XBig12= 1.47D-13 3.77D-08. 1 vectors produced by pass 6 Test12= 7.56D-15 1.04D-09 XBig12= 1.19D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.78D-15 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.325 1.479 114.307 -0.048 0.075 112.961 199.910 0.800 186.707 -0.205 0.388 182.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.800S Fri Jun 9 23:50:40 2017 -65.53327 -18.74721 -18.74703 -18.74679 -18.71460 -14.04923 -9.95528 -9.95512 -9.95479 -9.95116 -9.95111 -9.95081 -9.91471 -9.85767 -5.14339 -3.55477 -3.55446 -3.55388 -0.93175 -0.90329 -0.90173 -0.87689 -0.86100 -0.70278 -0.70249 -0.65486 -0.63972 -0.57914 -0.57899 -0.54048 -0.51909 -0.48007 -0.46844 -0.46822 -0.44609 -0.43124 -0.43113 -0.40770 -0.39891 -0.39837 -0.38271 -0.37805 -0.37215 -0.37008 -0.34824 -0.33821 -0.33749 -0.32036 -0.30606 -0.28935 -0.28786 -0.25540 -0.25255 -0.23598 -0.22906 -0.22827 -0.22123 -0.21029 -0.19019 0.00597 0.05961 0.06598 0.06760 0.07017 0.07116 0.07609 0.08757 0.09187 0.09354 0.10743 0.12562 0.13255 0.13582 0.13651 0.14440 0.15316 0.15435 0.16515 0.16973 0.17156 0.18379 0.19534 0.19761 0.20040 0.20244 0.20772 0.21701 0.22160 0.22347 0.22657 0.24072 0.26374 0.26727 0.27327 0.29669 0.30277 0.30493 0.30632 0.32175 0.32735 0.33024 0.33560 0.34062 0.34919 0.35540 0.38077 0.38759 0.39377 0.40778 0.42731 0.43117 0.44085 0.44892 0.46219 0.46578 0.49012 0.51094 0.52991 0.56905 0.66554 0.69511 0.73601 0.75750 0.77041 0.80238 0.83707 0.86030 0.86769 0.87048 0.88033 0.88715 0.91267 0.91767 0.93243 0.93895 0.94627 0.96999 0.98593 0.99951 1.01568 1.04335 1.05513 1.07654 1.08136 1.09578 1.10029 1.11271 1.13099 1.13489 1.13885 1.15598 1.16655 1.17970 1.20485 1.23357 1.29522 1.30857 1.32140 1.33778 1.52225 1.61572 1.62472 1.67996 1.80023 4.97003 5.01138 5.14715 5.64328 22.47327 22.48736 22.48794 22.52875 22.58307 22.59762 22.59815 22.65512 31.49920 41.49579 41.50667 41.54976 41.59528 142.98955 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 Si O O O O N 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 1.569804 -0.529157 -0.536970 -0.518510 -0.586170 -0.278415 -0.370899 -0.366178 -0.370821 -0.275689 -0.276658 -0.278706 -0.202569 -0.664394 0.223655 0.236798 0.223768 0.234092 0.223287 0.237232 0.225944 0.192264 0.225173 0.196276 0.228850 0.195167 0.199065 0.204019 0.188508 0.225573 0.225663 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 O N C C C C C C C C 1.569804 -0.529157 -0.536970 -0.518510 -0.586170 -0.278415 0.089553 0.091683 0.089697 0.142518 0.144792 0.145311 0.200515 -0.024650 0.00000 2.91009028e+00 -9.75114067e-01 -1.29480294e-02 1.39325406e+02 1.47927795e+00 1.14307084e+02 -4.79511430e-02 7.51494056e-02 1.12961440e+02 -14.9760 -10.0243 -0.0008 0.0008 0.0015 11.5696 27.7830 51.1953 76.1767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1804 51.1453 76.1168 84.4780 147.9417 155.5494 195.3316 214.2085 229.2055 249.5674 284.4752 294.5232 296.3045 332.5320 337.8039 353.1722 420.8261 422.5764 461.7536 518.9000 554.2986 580.1230 582.7481 693.6004 696.8297 719.1614 739.0332 805.6514 864.1054 869.0083 884.1149 922.5064 923.3462 942.2663 1001.7905 1044.1529 1046.8417 1064.1817 1064.9063 1068.1571 1074.5931 1095.8125 1105.5837 1138.6186 1150.7127 1152.1092 1201.7614 1217.2459 1219.2838 1250.1651 1257.1168 1263.8102 1264.7689 1341.4893 1344.9604 1347.5121 1357.5559 1358.5600 1360.0690 1361.9923 1387.1780 1455.1526 1457.7524 1458.3977 1462.4981 1478.6676 1483.3667 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