Gaussian 09 GINC-KIMIK2035 CBGUSER 000154915 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.23289999999986 0 1 AuxInfo=1/0/N:17,18,19,14,15,16,11,10,12,13,9,8,7,6,3,4,5,2,1/E:(1,2,3)(4,5,6)(15,16,17)/rA:47SiOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;;s6s8;s7;s8s10;s8;s1s12;s3;s4;s5;s14;s15;s16;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11958.inp" -scrdir="/scratch/" chk=000154915.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154915 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 28 16 16 16 16 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 1 1 1 1 1 1 1 1 27.9769284 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 13 6 7 14 15 16 7 9 20 10 21 9 11 12 22 23 24 11 25 26 27 28 13 29 30 31 32 17 33 34 18 35 36 19 37 38 39 40 41 42 43 44 45 46 47 1.6809 1.6801 1.6806 1.87 1.4287 1.4414 1.4207 1.4203 1.4202 1.505 1.4948 1.0809 1.4948 1.0803 1.5376 1.5361 1.5277 1.0901 1.0974 1.0939 1.529 1.0969 1.0961 1.0977 1.0966 1.5292 1.0969 1.0981 1.095 1.0968 1.514 1.0969 1.097 1.5139 1.0971 1.0947 1.5139 1.0967 1.0969 1.0936 1.0949 1.0951 1.0936 1.0951 1.0946 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 3 3 3 4 4 5 1 1 1 2 2 7 7 9 2 2 6 6 10 9 9 9 11 11 12 6 6 6 8 8 23 7 7 7 11 11 25 8 8 8 10 10 27 8 8 8 13 13 29 1 1 1 12 12 31 3 3 3 17 17 33 4 4 4 18 18 35 5 5 5 19 19 37 14 14 14 39 39 40 15 15 15 42 42 43 16 16 16 45 45 46 1 1 1 1 1 1 3 4 5 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 13 5 13 13 14 15 16 9 20 9 20 20 10 21 10 21 21 11 12 22 12 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 109.0308 108.3921 109.5839 108.6467 110.8579 110.2783 119.638 119.4398 119.3802 115.6649 117.7988 120.5396 119.388 113.6708 113.4705 117.2465 121.1638 120.0526 114.3354 110.3427 110.4216 108.2429 110.79 104.4578 112.4123 113.414 107.3924 108.8594 109.5799 110.7891 106.5229 112.46 109.4606 109.4669 109.7976 108.9264 106.5529 111.4899 109.5467 110.6237 109.4953 108.5985 106.9733 111.2307 111.0884 109.882 109.7613 108.6106 106.1101 115.1562 109.9672 107.8323 110.2434 107.5037 105.6464 108.9994 110.3248 110.3268 109.3176 108.9098 108.9374 109.0073 110.1557 110.9922 108.9677 109.0295 108.6539 109.0095 110.5459 110.352 108.8132 109.1871 108.9027 110.9661 110.6068 110.609 108.8221 108.8214 106.9012 110.964 110.6223 110.6626 108.8066 108.8074 106.8611 110.9688 110.6274 110.6265 108.8051 108.8031 106.8942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4 5 13 3 5 13 3 4 13 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 9 9 20 20 2 2 2 7 7 7 20 20 20 2 2 2 6 6 6 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 7 7 7 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 15 15 15 16 16 16 12 31 32 12 31 32 12 31 32 17 33 34 18 35 36 19 37 38 10 21 10 21 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 6 23 24 6 23 24 6 23 24 10 27 28 10 27 28 10 27 28 13 29 30 13 29 30 13 29 30 8 27 28 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -38.4978 79.6087 -159.9965 179.275 61.3286 -60.0041 39.9552 158.3058 -80.0067 39.9977 165.2616 -80.0107 -80.395 44.8688 159.5966 159.2377 -75.4985 39.2293 -179.9962 -59.9545 60.4618 -179.9967 -60.4821 59.9009 179.9945 -60.4427 60.0903 3.5014 -151.4927 153.6433 -1.3508 49.5163 170.7365 -74.3071 -17.8964 103.3238 -141.7198 -169.6257 -48.4056 66.5508 -84.2815 38.0472 154.4949 -18.6923 103.6364 -139.9159 137.6317 -100.0396 16.4081 47.1496 -72.8339 169.9137 169.9684 49.9849 -67.2675 -66.5895 173.427 56.1746 -64.1703 57.1873 174.8721 173.2265 -65.4159 52.269 51.958 173.3155 -68.9996 79.2941 -43.2924 -160.4033 -158.1486 79.2649 -37.846 -41.696 -164.2825 78.6066 48.5995 -72.788 170.7325 -73.5387 165.0738 48.5944 170.1316 48.7441 -67.7353 58.115 -67.0054 178.304 -178.5365 56.343 -58.3475 -62.9359 171.9436 57.2531 -179.9005 59.2219 -59.0223 59.4378 -61.4398 -179.684 -59.4829 179.6395 61.3953 179.8869 59.02 -59.218 59.6377 -61.2292 -179.4672 -58.8069 -179.6738 62.0882 -179.9951 59.1331 -59.1265 59.3728 -61.499 -179.7586 -59.3734 179.7549 61.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 282 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 47 47 47 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= 15225 NPrTT= 74402 LenC2= 13807 LenP2D= 42361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.81D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00114 0.00264 0.00285 0.00362 0.00408 0.00541 0.00584 0.00589 0.00636 0.00759 0.01091 0.01400 0.01652 0.02035 0.02190 0.03132 0.03212 0.03328 0.03642 0.03722 0.03829 0.04514 0.04713 0.04848 0.05002 0.05046 0.05165 0.05370 0.05396 0.05403 0.05575 0.05728 0.05747 0.05763 0.05764 0.05791 0.05814 0.05855 0.05885 0.05925 0.06099 0.07283 0.07436 0.07980 0.08302 0.08498 0.08587 0.08650 0.08810 0.09331 0.11108 0.11248 0.11322 0.11703 0.12400 0.12527 0.12818 0.13503 0.13630 0.13661 0.14008 0.14251 0.14918 0.15021 0.15411 0.15862 0.15932 0.15995 0.15997 0.16000 0.16002 0.16020 0.16058 0.16185 0.16651 0.17546 0.18330 0.19715 0.19986 0.21158 0.21783 0.21964 0.22000 0.22757 0.23932 0.24904 0.26583 0.27431 0.28475 0.28995 0.29300 0.29554 0.30588 0.30953 0.30976 0.30990 0.31718 0.32161 0.33034 0.33863 0.33940 0.33963 0.33994 0.34016 0.34018 0.34025 0.34029 0.34038 0.34063 0.34098 0.34105 0.34178 0.34220 0.34231 0.34235 0.34243 0.34263 0.34280 0.34344 0.34354 0.34397 0.34412 0.34467 0.34776 0.35646 0.35915 0.36675 0.37329 0.37926 0.38468 0.40238 0.42019 0.42375 0.43491 RFO step: Lambda=-7.30341655D-09. 1 2 3 0.00242109 0.00000471 0.00000000 0.00000309 0.00000002 0.00000002 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.24727 3.23809 3.27185 3.58397 2.86607 2.88106 2.78166 2.77997 2.77367 2.83852 2.87104 2.07856 2.88200 2.07592 2.93317 2.92719 2.93011 2.09430 2.10158 2.09334 2.92677 2.09232 2.09212 2.09886 2.09265 2.93876 2.09960 2.09353 2.09221 2.09462 2.88974 2.09599 2.09382 2.88928 2.09257 2.09836 2.89049 2.09770 2.09883 2.09092 2.08613 2.08587 2.09155 2.08683 2.08568 2.09079 2.08554 2.08572 1.86330 1.96771 1.83723 1.82673 2.00769 1.96239 2.18970 2.24183 2.20478 2.02631 1.96429 2.10977 2.06398 2.02267 2.02101 1.95263 2.10756 2.05996 2.03783 1.90449 1.95065 1.88570 1.93272 1.89200 1.89678 1.98056 1.88225 1.89183 1.90403 1.93512 1.86590 1.97231 1.88316 1.90351 1.91928 1.91717 1.86505 1.96132 1.90070 1.91778 1.91195 1.90622 1.86329 2.01136 1.89869 1.89720 1.89803 1.89273 1.86007 2.00070 1.89479 1.86578 1.93821 1.90641 1.85073 1.88751 1.90101 1.91002 1.93215 1.94206 1.89072 1.88317 1.90015 1.91656 1.95290 1.92807 1.88287 1.88648 1.91790 1.91277 1.93380 1.92788 1.88514 1.92754 1.92690 1.92762 1.89494 1.89558 1.89035 1.92261 1.92355 1.92790 1.89257 1.89693 1.89961 1.93043 1.92600 1.92366 1.89768 1.89634 1.88884 -0.72185 1.27457 -2.86337 2.64188 0.55197 -1.61033 0.94108 2.95954 -1.13259 1.01304 -3.09184 -1.10226 -1.03275 1.14556 3.13514 -3.12150 -0.94319 1.04639 2.78326 -1.39901 0.66503 3.02884 -1.13145 0.92638 -2.93596 -0.82371 1.24522 0.00996 -2.70478 2.69832 -0.01642 0.88934 3.00055 -1.26841 -0.33170 1.77951 -2.48945 -3.03021 -0.91900 1.09523 -1.44367 0.68214 2.70192 -0.23674 1.88907 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0.00016 0.00011 0.00024 0.00017 0.00011 0.00021 0.00014 0.00009 -0.00380 -0.00387 -0.00380 0.00096 0.00101 0.00102 0.00303 0.00310 0.00310 0.00006 0.00001 0.00007 0.00002 -0.00032 -0.00035 -0.00034 -0.00033 -0.00036 -0.00035 -0.00032 -0.00035 -0.00034 0.00026 0.00032 0.00028 0.00025 0.00030 0.00027 0.00030 0.00035 0.00032 0.00028 0.00030 0.00027 0.00032 0.00034 0.00031 0.00030 0.00032 0.00029 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00010 0.00011 0.00009 0.00009 0.00011 0.00009 0.00013 0.00014 0.00012 -0.00028 -0.00029 -0.00028 -0.00031 -0.00032 -0.00031 -0.00029 -0.00030 -0.00029 -0.00013 -0.00005 -0.00012 -0.00015 -0.00006 -0.00013 -0.00011 -0.00002 -0.00009 -0.00047 -0.00044 -0.00045 -0.00035 -0.00032 -0.00033 -0.00038 -0.00035 -0.00036 0.00021 0.00017 0.00017 0.00016 0.00012 0.00012 0.00012 0.00008 0.00008 0.00027 0.00024 0.00023 0.00013 0.00010 0.00008 0.00016 0.00013 0.00011 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00003 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0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00021 0.00019 0.00027 -0.00049 -0.00051 -0.00051 0.00013 0.00012 0.00007 -0.00011 -0.00015 -0.00015 -0.00007 -0.00012 -0.00011 -0.00003 -0.00008 -0.00007 -0.00143 -0.00146 -0.00142 0.00000 -0.00001 -0.00001 0.00012 0.00012 0.00012 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00003 0.00005 -0.00001 0.00004 0.00006 -0.00017 -0.00016 -0.00016 -0.00013 -0.00012 -0.00012 -0.00015 -0.00014 -0.00014 0.00005 0.00006 0.00009 0.00005 0.00006 0.00009 0.00006 0.00007 0.00010 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00010 -0.00008 -0.00002 0.00000 0.00004 -0.00005 -0.00005 -0.00010 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00011 -0.00005 0.00007 -0.00006 -0.00007 0.00020 0.00043 0.00022 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00012 0.00004 0.00001 0.00003 0.00004 0.00001 0.00004 -0.00009 -0.00002 -0.00005 0.00012 0.00000 0.00008 -0.00015 0.00010 -0.00005 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-0.00007 -0.00017 -0.00003 -0.00008 -0.00012 0.00001 -0.00003 -0.00064 -0.00060 -0.00061 -0.00048 -0.00044 -0.00045 -0.00052 -0.00048 -0.00050 0.00026 0.00022 0.00026 0.00021 0.00017 0.00021 0.00019 0.00015 0.00019 0.00030 0.00027 0.00025 0.00015 0.00011 0.00010 0.00017 0.00014 0.00013 3.24730 3.23799 3.27176 3.58394 2.86607 2.88110 2.78161 2.77992 2.77357 2.83852 2.87105 2.07856 2.88200 2.07591 2.93313 2.92718 2.93014 2.09430 2.10159 2.09333 2.92679 2.09232 2.09212 2.09886 2.09265 2.93875 2.09959 2.09353 2.09222 2.09461 2.88979 2.09596 2.09384 2.88929 2.09257 2.09833 2.89052 2.09772 2.09882 2.09093 2.08613 2.08587 2.09155 2.08683 2.08568 2.09079 2.08554 2.08572 1.86332 1.96781 1.83718 1.82680 2.00762 1.96232 2.18990 2.24226 2.20500 2.02631 1.96428 2.10976 2.06396 2.02268 2.02097 1.95263 2.10756 2.05999 2.03783 1.90446 1.95065 1.88568 1.93276 1.89202 1.89677 1.98051 1.88227 1.89182 1.90404 1.93516 1.86590 1.97236 1.88315 1.90349 1.91931 1.91713 1.86504 1.96136 1.90069 1.91777 1.91194 1.90621 1.86328 2.01124 1.89873 1.89722 1.89805 1.89277 1.86008 2.00074 1.89469 1.86576 1.93816 1.90653 1.85073 1.88758 1.90086 1.91013 1.93210 1.94196 1.89083 1.88314 1.90019 1.91652 1.95293 1.92807 1.88287 1.88656 1.91800 1.91265 1.93378 1.92784 1.88516 1.92756 1.92685 1.92764 1.89492 1.89558 1.89038 1.92262 1.92359 1.92784 1.89257 1.89695 1.89959 1.93042 1.92604 1.92363 1.89769 1.89633 1.88884 -0.72105 1.27552 -2.86248 2.63979 0.54972 -1.61250 0.93947 2.95805 -1.13416 1.01316 -3.09183 -1.10230 -1.03258 1.14561 3.13514 -3.12132 -0.94313 1.04641 2.77803 -1.40434 0.65981 3.02980 -1.13045 0.92739 -2.93282 -0.82049 1.24844 0.01002 -2.70478 2.69836 -0.01644 0.88904 3.00023 -1.26872 -0.33202 1.77917 -2.48978 -3.03051 -0.91932 1.09492 -1.44340 0.68246 2.70222 -0.23649 1.88937 -2.37406 2.48349 -1.67383 0.34592 0.85969 -1.23921 2.99359 3.00323 0.90433 -1.14606 -1.19400 2.99029 0.93990 -1.11897 1.00268 3.03788 3.01002 -1.15152 0.88369 0.93072 3.05237 -1.19561 1.11242 -1.02374 -3.04268 -3.04343 1.10360 -0.91534 -0.96700 -3.10315 1.16109 0.79288 -1.32233 2.92578 -1.31252 2.85546 0.82038 2.92282 0.80761 -1.22747 1.15972 -0.99538 -3.03053 -2.98694 1.14113 -0.89401 -0.97075 -3.12586 1.12218 3.11137 1.01555 -1.07466 1.03021 -1.06561 3.12736 -1.07340 3.11396 1.02375 3.11633 1.02867 -1.07105 1.02642 -1.06125 3.12222 -1.07171 3.12381 1.02410 -3.12148 1.06110 -1.02414 1.05922 -1.04139 -3.12663 -1.02907 -3.12969 1.06826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.016640 0.002422 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.018983e-08 Optimization completed on the basis of negligible forces. -- 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 13 6 7 14 15 16 7 9 20 10 21 9 11 12 22 23 24 11 25 26 27 28 13 29 30 31 32 17 33 34 18 35 36 19 37 38 39 40 41 42 43 44 45 46 47 1.7184 1.7135 1.7314 1.8966 1.5167 1.5246 1.472 1.4711 1.4678 1.5021 1.5193 1.0999 1.5251 1.0985 1.5522 1.549 1.5505 1.1083 1.1121 1.1077 1.5488 1.1072 1.1071 1.1107 1.1074 1.5551 1.1111 1.1078 1.1072 1.1084 1.5292 1.1092 1.108 1.5289 1.1073 1.1104 1.5296 1.1101 1.1107 1.1065 1.1039 1.1038 1.1068 1.1043 1.1037 1.1064 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 3 3 3 4 4 5 1 1 1 2 2 7 7 9 2 2 6 6 10 9 9 9 11 11 12 6 6 6 8 8 23 7 7 7 11 11 25 8 8 8 10 10 27 8 8 8 13 13 29 1 1 1 12 12 31 3 3 3 17 17 33 4 4 4 18 18 35 5 5 5 19 19 37 14 14 14 39 39 40 15 15 15 42 42 43 16 16 16 45 45 46 1 1 1 1 1 1 3 4 5 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 13 5 13 13 14 15 16 9 20 9 20 20 10 21 10 21 21 11 12 22 12 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 106.759 112.7414 105.2657 104.664 115.0319 112.4368 125.4607 128.4473 126.3243 116.0992 112.5453 120.8808 118.2572 115.8902 115.7952 111.8775 120.7544 118.0273 116.7589 109.1194 111.7638 108.0429 110.7366 108.4037 108.6775 113.4777 107.8452 108.394 109.0932 110.874 106.908 113.0049 107.8974 109.0629 109.9665 109.8455 106.8597 112.3756 108.9019 109.8807 109.5466 109.2184 106.7585 115.2426 108.7871 108.7018 108.749 108.4454 106.574 114.6315 108.5633 106.9015 111.0515 109.2293 106.0388 108.1461 108.9196 109.4363 110.7041 111.2717 108.33 107.8979 108.8704 109.8109 111.8927 110.4704 107.8804 108.0875 109.8876 109.5936 110.7987 110.4594 108.0107 110.44 110.403 110.4443 108.5718 108.6085 108.3093 110.1574 110.2113 110.4604 108.436 108.6859 108.8395 110.6056 110.3516 110.2176 108.729 108.6524 108.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 4 5 13 3 5 13 3 4 13 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 9 9 20 20 2 2 2 7 7 7 20 20 20 2 2 2 6 6 6 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 7 7 7 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 14 14 14 15 15 15 16 16 16 12 31 32 12 31 32 12 31 32 17 33 34 18 35 36 19 37 38 10 21 10 21 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 6 23 24 6 23 24 6 23 24 10 27 28 10 27 28 10 27 28 13 29 30 13 29 30 13 29 30 8 27 28 8 27 28 8 27 28 1 31 32 1 31 32 1 31 32 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -41.359 73.0274 -164.0592 151.3687 31.6256 -92.265 53.92 169.5694 -64.8929 58.0429 -177.1492 -63.1546 -59.1722 65.6358 179.6304 -178.8487 -54.0407 59.9539 159.4692 -80.1576 38.1034 173.5397 -64.8276 53.0777 -168.2181 -47.1948 71.3458 0.5706 -154.9726 154.6022 -0.941 50.9556 171.9187 -72.6744 -19.0047 101.9584 -142.6348 -173.6181 -52.655 62.7519 -82.7162 39.0835 154.8088 -13.5641 108.2356 -136.0391 142.276 -95.9243 19.801 49.2412 -71.0174 171.506 172.0548 51.7961 -65.6805 -68.4268 171.3146 53.838 -64.1136 57.4471 174.0567 172.4606 -65.9788 50.6309 53.3268 174.8874 -68.503 63.7309 -58.6631 -174.3376 -174.3813 63.2247 -52.4498 -55.4128 -177.8067 66.5187 45.4446 -75.7474 167.6504 -75.1839 163.6241 47.0219 167.4816 46.2896 -70.3126 66.4562 -57.0302 -173.6326 -171.1294 65.3842 -51.2182 -55.6131 -179.0996 64.298 178.3054 58.2214 -61.5382 59.0542 -61.0297 179.2107 -61.4715 178.4446 58.685 178.5375 58.9254 -61.3817 58.7972 -60.815 178.878 -61.4152 178.9726 58.6656 -178.8645 60.7812 -58.6932 60.6802 -59.6741 -179.1485 -58.9715 -179.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 260.23289999999986 AuxInfo=1/0/N:17,18,19,14,15,16,11,10,12,13,9,8,7,6,3,4,5,2,1/E:(1,2,3)(4,5,6)(15,16,17)/rA:47SiOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;;s6s8;s7;s8s10;s8;s1s12;s3;s4;s5;s14;s15;s16;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116529 0.000000 1.680904 5.585996 0.000000 1.680087 4.095054 2.736759 0.000000 1.680583 6.614133 2.726245 2.729943 0.000000 5.236357 1.428661 5.838906 4.556413 6.731535 0.000000 5.724156 1.441357 5.919987 5.034367 7.340343 1.505013 0.000000 3.259685 2.951765 3.591756 3.321386 4.870039 2.534787 2.903449 0.000000 4.168282 2.474917 4.911063 3.879660 5.614067 1.494768 2.604926 1.537598 0.000000 5.273373 2.455194 5.070015 4.879957 6.950854 2.612982 1.494760 2.533421 3.039095 0.000000 4.445440 3.226507 4.251478 4.518207 6.100048 2.893808 2.513625 1.536116 2.523100 1.528971 0.000000 2.875179 4.433628 3.251653 3.657753 4.255271 3.859908 4.379844 1.527670 2.517379 3.880810 2.521766 0.000000 1.870018 4.986099 2.903379 2.925225 2.915430 4.584318 5.331203 2.522737 3.193540 5.005856 3.846236 1.529212 0.000000 2.684371 5.912275 1.420731 3.093566 3.442022 6.468932 6.329641 4.507350 5.800314 5.434585 4.962492 4.507774 4.216575 0.000000 2.680641 4.189929 4.068048 1.420342 3.267406 4.553541 5.350117 3.940964 3.956355 5.571987 5.297785 4.313186 3.418842 4.480178 0.000000 2.680192 7.792131 3.082896 4.027574 1.420245 7.833940 8.367859 5.720056 6.624000 7.802412 6.800435 4.832873 3.606737 3.803433 4.682176 0.000000 3.987598 6.778501 2.389822 4.537691 4.720289 7.317776 6.934121 5.271214 6.709283 5.790161 5.330054 5.224214 5.235895 1.514009 5.947041 4.747066 0.000000 3.985158 3.883023 5.099573 2.389567 4.624968 4.596567 5.247757 4.672572 4.488762 5.695446 5.823276 5.417465 4.779757 5.192164 1.513935 6.033396 6.601622 0.000000 3.985103 9.002651 4.521955 5.070778 2.389458 9.067563 9.695397 7.101343 7.866091 9.222265 8.258754 6.222163 4.878712 5.032279 5.454754 1.513857 5.967623 6.736297 0.000000 6.092832 2.156329 6.832953 5.368644 7.494476 1.080892 2.242757 3.488418 2.167946 3.545691 3.854608 4.660704 5.309893 7.494957 5.128175 8.630478 8.385726 5.063546 9.795997 0.000000 6.796750 2.161124 6.946284 6.045343 8.409323 2.249607 1.080346 3.952361 3.538219 2.175395 3.375158 5.394513 6.393028 7.280222 6.298036 9.444199 7.801239 6.036212 10.769744 2.576565 0.000000 2.723251 2.696344 3.028942 2.442629 4.379258 2.817765 3.025858 1.090100 2.145214 2.626156 2.093828 2.189055 2.671610 3.715278 3.246711 5.349484 4.625704 3.874355 6.703069 3.839368 4.098011 0.000000 4.856273 3.373139 5.578296 4.820434 6.220708 2.102217 3.177738 2.167828 1.097414 3.588712 2.866186 2.675994 3.519572 6.601189 4.854615 7.107714 7.420023 5.482398 8.341723 2.406911 3.948396 3.052061 0.000000 3.857081 2.845245 4.938845 3.442686 5.102517 2.118502 3.418601 2.180550 1.093901 3.959102 3.474437 2.830219 2.950178 5.839231 3.187511 6.220417 6.938446 3.804941 7.328632 2.538703 4.332004 2.465510 1.756063 0.000000 4.998038 2.567032 4.641588 4.458413 6.641094 3.212586 2.128394 2.887847 3.607220 1.096922 2.162659 4.217299 5.130887 4.742829 5.285875 7.509816 5.082481 5.297456 8.903860 4.200268 2.776409 2.551329 4.356689 4.344633 0.000000 6.242607 3.347690 5.865914 5.934459 7.922074 3.424402 2.127839 3.467984 3.948856 1.096074 2.150878 4.666704 5.921551 6.172293 6.665432 8.688367 6.301775 6.754101 10.140653 4.203515 2.323646 3.666818 4.305434 4.939827 1.757752 0.000000 5.222602 3.824181 5.103619 5.422467 6.820309 3.123060 2.866346 2.166314 2.734156 2.159382 1.097700 2.803852 4.278483 5.937735 6.080076 7.447604 6.235958 6.653897 8.899340 3.878574 3.537402 3.014350 2.642929 3.777510 3.055871 2.407693 0.000000 4.378720 4.090902 3.784242 4.692487 5.989222 3.948909 3.438595 2.179210 3.480779 2.147065 1.096634 2.715408 3.999159 4.427181 5.698869 6.509783 4.535288 6.312344 8.010076 4.938117 4.240582 2.491415 3.818792 4.326270 2.406274 2.516049 1.763627 0.000000 3.832351 4.908352 4.291837 4.608805 5.046410 4.035437 4.695311 2.177767 2.650066 4.345206 2.941265 1.096853 2.162357 5.583418 5.061001 5.538779 6.234080 6.161037 6.852891 4.651776 5.620528 3.084551 2.342143 3.014425 4.898038 5.013118 2.803186 3.274084 0.000000 3.081979 5.079825 2.888822 4.107808 4.416596 4.642320 4.870039 2.163501 3.447988 4.044609 2.602176 1.098140 2.148544 4.138248 5.015269 4.732909 4.574511 6.118431 6.200090 5.520209 5.851068 2.652959 3.593920 3.875022 4.285694 4.681540 2.907463 2.338397 1.754269 0.000000 2.468683 4.841015 3.821101 3.051471 3.274177 4.327657 5.341465 2.828101 2.938293 5.321903 4.302214 2.167076 1.094977 5.026589 3.060771 4.160831 6.172973 4.405050 5.222877 4.878095 6.369417 3.015334 3.221132 2.373116 5.522718 6.290032 4.653578 4.690144 2.477709 3.058883 0.000000 2.440502 6.059144 3.270095 3.806648 2.966504 5.574053 6.319004 3.452341 4.129504 5.907966 4.617173 2.133145 1.096778 4.658947 4.281207 3.247875 5.547361 5.720912 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74953 1.22057 0.89664 1.08287 0.83947 0.09060 1.97428 1.97192 1.97681 0.01077 0.01251 0.00943 0.42175 0.38130 0.45603 0.13212 0.06710 0.13386 1.13256 0.85907 0.96563 0.94869 1.25282 1.10699 1.01867 0.41805 0.30462 0.26755 1.13217 0.85969 0.91268 0.95800 1.28632 1.15693 1.04509 0.52305 0.42331 0.30322 1.13216 0.85969 0.91227 0.95809 1.24993 1.01788 1.22151 0.49567 0.25892 0.48343 1.13216 0.85971 0.91299 0.94591 1.05546 1.18080 1.25523 0.28661 0.45851 0.48677 1.17431 0.81405 0.76189 0.53068 0.93161 0.91961 0.75548 0.09781 0.12195 0.01789 1.17432 0.81408 0.76380 0.50937 0.92549 0.82673 0.84895 0.13622 -0.01094 0.09238 1.17425 0.81406 0.72172 0.56998 0.88088 0.85319 0.91626 -0.00308 -0.02533 0.07404 1.17423 0.81410 0.72753 0.61919 0.88509 0.91006 0.90327 0.10815 0.17334 0.17089 1.17421 0.81417 0.72688 0.61233 0.90568 0.88650 0.90859 0.14595 0.13946 0.16547 1.17426 0.81417 0.72296 0.63345 0.89444 0.89523 0.88725 0.14384 0.15264 0.16595 1.17425 0.81417 0.72132 0.64822 0.86981 0.90596 0.89950 0.08600 0.15912 0.15484 1.17413 0.81418 0.69659 0.80332 0.89613 0.90421 0.94008 0.20431 0.24847 0.27767 1.17433 0.81431 0.74567 0.57370 0.96886 0.91905 0.72786 0.17671 0.06758 0.05034 1.17433 0.81426 0.74500 0.57838 0.95988 0.71391 0.94168 0.13808 0.03238 0.11901 1.17434 0.81428 0.74604 0.56893 0.80217 0.88187 0.92898 0.03087 0.11709 0.15320 1.17421 0.81431 0.72829 0.66337 0.93245 0.87192 0.92593 0.23870 0.12050 0.20903 1.17419 0.81429 0.72688 0.67570 0.92590 0.91990 0.88886 0.21518 0.19521 0.15922 1.17421 0.81431 0.72842 0.66394 0.88497 0.91183 0.93359 0.14091 0.18912 0.23662 0.52638 0.25097 0.52652 0.25085 0.52326 0.18002 0.51607 0.28078 0.52008 0.26386 0.51346 0.25360 0.51852 0.27496 0.51966 0.26960 0.51892 0.26836 0.52020 0.27116 0.51674 0.25456 0.51270 0.21719 0.51141 0.23504 0.52305 0.27994 0.51963 0.25417 0.52093 0.25688 0.52585 0.29203 0.52141 0.26779 0.52356 0.28602 0.51326 0.28202 0.51338 0.26596 0.51291 0.26386 0.51367 0.28964 0.51283 0.26410 0.51036 0.23058 0.51346 0.28489 0.51261 0.25986 0.51306 0.26280 0.3156 -0.7988 2.1602 2.3247 -115.7739 -122.0394 -122.6270 0.1866 4.4570 5.2369 4.3729 -1.8926 -2.4803 0.1866 4.4570 5.2369 62.5250 14.0933 -2.2994 25.8695 -26.9521 18.6023 4.1446 -7.6889 -7.4213 7.2479 -5210.2751 -1887.2346 -1243.7215 26.3404 6.0173 2.2547 -9.8724 24.7716 2.7328 -1255.6076 -1132.6984 -523.8566 39.0574 20.3392 5.2469 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 0 0 0 0 0 0 0 0 260.23289999999986 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4.511578 5.365019 4.638882 3.932759 0.000000 3.113333 4.008672 4.649545 2.122352 3.315950 4.333552 5.268726 4.097780 3.837679 5.739529 5.492275 4.551463 3.804745 5.282467 1.110406 4.693003 6.611016 2.181318 5.233596 4.752112 6.137506 3.467572 4.724307 2.960801 5.592409 6.840836 6.191732 6.023378 5.368375 5.197974 3.398058 4.726836 5.633013 4.780272 1.792833 0.000000 3.049443 8.382990 3.118315 4.466321 2.120155 8.265798 9.024837 6.303835 6.961967 8.663298 7.560754 5.266218 3.968909 3.760797 5.222782 1.110057 4.839416 6.622477 2.185787 8.949804 10.112422 6.010954 7.340549 6.398899 8.530521 9.612740 8.073450 7.416196 5.895050 5.189919 4.439653 3.558489 3.262977 4.442623 4.903187 5.424193 0.000000 3.212454 8.020876 4.008109 4.641723 2.116892 7.661849 8.662791 6.011005 6.301507 8.537462 7.403694 4.963869 3.458782 5.030945 5.150322 1.110654 6.170901 6.660464 2.181929 8.171208 9.715017 5.921253 6.517798 5.601826 8.599215 9.504611 7.752746 7.493941 5.386900 5.239695 3.516968 2.983624 4.781018 5.552212 4.955277 4.971879 1.796715 0.000000 4.956161 8.265650 3.401004 5.186794 5.808257 8.757479 8.578413 6.568736 7.971126 7.550292 6.906607 6.171886 6.177571 2.178178 6.402097 6.273651 1.106468 6.773124 7.176016 9.805849 9.532334 5.918605 8.651831 8.031598 6.891260 8.186086 7.765485 6.142389 7.073301 5.322706 7.159482 6.337530 2.524023 2.547472 6.451194 7.275752 5.546424 7.008881 0.000000 4.387680 8.308404 2.670467 5.175650 5.266067 8.487763 8.478265 6.049325 7.461168 7.427175 6.454349 5.268928 5.231423 2.175798 6.548352 5.466777 1.103931 7.221227 6.586255 9.511110 9.497086 5.656365 7.951680 7.535149 7.008048 8.056840 7.130747 5.678506 6.011839 4.348931 6.293436 5.129846 2.534860 3.104255 6.668416 7.217357 4.621148 5.998061 1.794712 0.000000 4.207343 6.981533 2.698024 4.484615 5.498683 7.321393 7.085261 5.036100 6.524497 5.956755 5.211765 4.670388 5.009869 2.176221 5.866785 6.127117 1.103796 6.220428 7.304044 8.394886 8.044613 4.530315 7.131611 6.752383 5.413375 6.546561 6.025612 4.388242 5.519450 3.740830 6.034814 5.255305 3.100607 2.528416 6.207710 6.593446 5.529935 6.649540 1.795016 1.789585 0.000000 4.996159 4.089101 6.089675 3.395362 5.313828 5.139437 5.574039 5.479708 5.321069 6.139561 6.475983 6.368704 5.994501 6.188809 2.174615 6.734675 7.391731 1.106799 7.046353 5.525506 6.184242 4.581466 6.373079 4.756416 5.655338 7.153814 7.357128 6.951735 7.278730 6.822437 5.769909 6.990969 6.570464 5.304017 2.535063 2.532066 7.324272 7.247167 7.761037 8.257298 7.300260 0.000000 4.348579 4.271856 4.987023 2.667912 4.972696 5.409224 5.528223 5.053274 5.411885 5.639765 5.895108 5.846342 5.626499 4.796047 2.173428 6.394487 5.859181 1.104305 6.881727 6.094759 6.261324 3.982630 6.509533 5.066274 4.929869 6.629315 6.915710 6.100681 6.882098 6.017492 5.742758 6.582995 5.267077 3.793282 2.547385 3.097799 6.726980 7.049228 6.120325 6.812919 5.755440 1.793753 0.000000 4.307672 2.549858 5.258739 2.691521 5.188744 3.690607 3.928727 3.904515 3.919110 4.356076 4.737536 4.999509 4.997706 5.519179 2.176133 6.653271 6.513064 1.103693 7.338143 4.316863 4.646929 2.992195 5.023957 3.647266 3.878786 5.379979 5.653637 5.223360 5.896511 5.416300 4.913253 6.074619 6.170928 4.685621 3.109258 2.517312 7.110833 7.050373 7.005677 7.368285 6.194529 1.796071 1.795767 0.000000 4.991230 9.898506 5.518707 6.077267 3.398155 9.771305 10.747187 8.232889 8.535743 10.652835 9.642930 7.314850 5.823007 6.002049 6.288555 2.180577 7.204415 7.749201 1.106398 10.256525 11.789265 7.928705 8.880633 7.734011 10.549613 11.667171 10.114572 9.668439 7.851750 7.472050 5.876770 5.442165 5.307951 6.472949 5.655972 6.295814 2.539175 2.523381 7.760124 7.037852 7.961864 8.150030 7.972185 8.424138 0.000000 4.282968 9.022637 4.792951 4.982045 2.687098 9.157378 10.003194 7.688048 8.080303 9.905506 9.080619 7.021176 5.619405 4.965562 5.084451 2.175261 6.314503 6.424709 1.103619 9.713663 11.029658 7.162336 8.634691 7.284048 9.641827 10.953421 9.722258 9.083555 7.771081 7.123374 5.751569 5.540407 4.220937 5.214606 4.291766 5.332311 2.527461 3.099076 6.735328 6.394006 7.092739 6.803466 6.506383 7.223558 1.796169 0.000000 4.383673 8.665302 5.399927 5.116880 2.668129 8.597565 9.657757 7.433173 7.502547 9.776150 8.933595 6.784966 5.260558 5.969000 4.984469 2.173629 7.370327 6.437384 1.103715 8.983655 10.646116 7.067765 7.933987 6.578536 9.681441 10.839663 9.443145 9.130880 7.383584 7.147484 5.062790 5.184334 5.465265 6.167214 4.324501 4.847947 3.100438 2.530530 7.967809 7.439557 7.980915 6.693666 6.812103 7.138633 1.795387 1.788287 0.000000 0.4546424 0.1882461 0.1745732 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= 244 244 244 245 246 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 74402 LenC2= 13611 LenP2D= 41378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.09D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1138.87890249401 -1139.01987945082 -0.140976956814 -1139.39820999528 -0.378330544455 -1139.41231506813 -0.014105072853 -1139.42166417118 -0.009349103047 -1139.42210510464 -0.000440933460 -1139.42213753444 -0.000032429803 -1139.42214084002 -0.000003305573 -1139.42223258700 -0.000091746983 -1139.42223322026 -0.000000633256 -1139.42223313998 0.000000080275 -1139.42223333248 -0.000000192497 -1139.42223333429 -0.000000001813 -1139.42223333456 -0.000000000272 -1139.42223333452 0.000000000041 -1139.42223333454 -0.000000000022 -1139.42223333 16 1.135729484643e+03 -6.269107370472e+03 2.196596798563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24174561e-01 -3.14277030e-01 8.49895104e-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 40 41 42 43 44 45 46 47 14 8 8 8 8 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 1 1 1 1 1 1 1 1 0.016253219 -0.001993244 0.021006028 -0.014320051 0.035218939 -0.056748168 0.007823478 -0.006333476 0.017934356 -0.000445875 -0.015060019 -0.014254692 -0.001132317 0.021909761 -0.010436277 0.004126078 -0.008959927 0.029377845 0.008800024 -0.018251426 0.013180070 0.012276371 -0.010551800 0.007162114 -0.002020049 -0.004687849 0.003838799 0.000239886 -0.014581986 0.005622379 0.001698786 -0.000375635 0.001224911 -0.005001173 -0.002481690 -0.008856768 -0.007574478 -0.003615074 0.010948159 -0.001818656 -0.015608764 -0.023023648 0.004125765 0.024658038 -0.010543951 -0.023509974 -0.004163685 0.005776785 -0.000814599 -0.005291511 0.003684529 0.004253263 -0.002245768 -0.005540647 -0.002667668 0.006240935 -0.000539167 0.011136236 0.010675778 -0.001487964 0.012883706 0.006350796 -0.004684560 -0.009788350 0.004770638 -0.006848506 0.001442112 -0.001580147 0.008451248 -0.005370709 0.007881872 -0.000556965 -0.002644053 0.001479522 -0.006225262 0.005003368 -0.005629875 -0.000713099 0.004160519 -0.001584185 0.007032532 -0.005848866 -0.004127420 0.000473118 0.004984311 0.001420216 0.005875241 -0.001738053 -0.005486751 -0.001963392 0.000706222 0.008323949 -0.000391478 -0.007466375 0.001390248 0.005626162 -0.006544130 0.005627465 -0.004799113 0.003677245 0.005936970 -0.004675691 -0.007541870 0.003869559 0.003215615 0.004261093 0.001899826 0.010432814 0.001090410 -0.008790868 -0.002108946 0.001931057 -0.005707516 0.008661195 -0.001064975 -0.002020116 -0.007282477 -0.005762908 -0.002331175 0.002655684 0.006107537 -0.001958696 0.000848861 0.001123833 0.007792098 0.000600339 -0.004605478 0.000138228 -0.004530383 0.006481476 -0.002854963 0.001320104 -0.006001477 -0.004061285 0.002917293 -0.001440315 0.000215089 -0.006125325 0.000536407 0.004534924 0.004470300 0.056748168 0.009903244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1139.45381913635 -1139.45384346106 -0.000024324704 -1139.45389006885 -0.000046607794 -1139.45388889756 0.000001171292 -1139.45389107157 -0.000002174007 -1139.45389110189 -0.000000030325 -1139.45389113458 -0.000000032685 -1139.45389113527 -0.000000000688 -1139.45389113541 -0.000000000140 -1139.45389113541 0.000000000000 -1139.45389114 10 1.134085723398e+03 -6.156041501129e+03 2.141439068885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 V V V V V V V V V V V -65.512123 -18.756124 -18.743897 -18.743206 -18.739916 -9.945358 -9.944697 -9.944606 -9.936877 -9.933857 -9.895648 -9.895309 -9.891806 -9.890283 -9.888661 -9.886750 -9.881661 -9.877704 -9.863846 -5.127237 -3.539037 -3.538930 -3.535697 -0.944177 -0.911434 -0.888958 -0.885013 -0.742264 -0.691327 -0.675559 -0.667996 -0.664005 -0.658216 -0.624082 -0.567771 -0.550173 -0.548389 -0.543564 -0.535714 -0.516567 -0.476552 -0.469786 -0.449089 -0.430787 -0.424923 -0.410668 -0.406126 -0.402921 -0.398016 -0.397747 -0.390576 -0.372082 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-0.03107 0.01335 -0.00715 0.16094 0.03162 -0.01197 -0.09099 -0.07368 -0.01813 -0.04541 -0.04904 -0.00072 -0.08947 -0.04240 -0.02016 -0.00618 -0.00090 0.02526 -0.13184 0.00827 -0.01302 -0.00548 0.00464 0.00843 -0.00204 0.00299 0.00298 0.00396 0.00155 -0.01103 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 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74953 1.22058 0.89657 1.08391 0.83351 0.12928 1.97252 1.97098 1.97561 0.01167 0.01291 0.01010 0.40261 0.37219 0.43973 0.14022 0.09144 0.14569 1.13273 0.85897 0.97333 0.97240 1.18457 1.15689 0.96583 0.40443 0.38347 0.28873 1.13226 0.85966 0.91794 0.95157 1.25090 1.15711 1.04175 0.51673 0.45377 0.33000 1.13222 0.85971 0.91354 0.95252 1.24362 1.01384 1.20166 0.52133 0.30482 0.48638 1.13225 0.85967 0.91625 0.95379 1.03978 1.20277 1.20725 0.31844 0.50265 0.47109 1.17445 0.81404 0.75986 0.56701 0.90245 0.91061 0.74014 0.06821 0.13746 0.03259 1.17445 0.81408 0.76172 0.54460 0.88675 0.83342 0.82906 0.12018 0.02647 0.08093 1.17431 0.81412 0.71995 0.58214 0.86466 0.84687 0.91068 -0.01212 -0.01599 0.11072 1.17428 0.81416 0.72589 0.63662 0.87992 0.89916 0.89259 0.12806 0.14505 0.16440 1.17427 0.81421 0.72514 0.63378 0.90274 0.85996 0.90948 0.14633 0.10646 0.18235 1.17430 0.81421 0.72147 0.64711 0.87177 0.89138 0.89244 0.09413 0.16232 0.18799 1.17431 0.81419 0.72017 0.65865 0.85086 0.88861 0.90744 0.06189 0.15991 0.18022 1.17420 0.81427 0.69655 0.81663 0.88244 0.90124 0.92361 0.19520 0.22551 0.27456 1.17444 0.81430 0.74683 0.59095 0.93637 0.91354 0.71898 0.15733 0.07668 0.06523 1.17446 0.81430 0.74891 0.58569 0.94956 0.68323 0.92919 0.13197 0.05263 0.12207 1.17444 0.81431 0.74646 0.58980 0.75997 0.92853 0.87951 0.04319 0.13538 0.13442 1.17425 0.81435 0.72821 0.67134 0.92610 0.86632 0.91786 0.23490 0.12371 0.20608 1.17423 0.81432 0.72548 0.68786 0.91030 0.91546 0.89038 0.18901 0.20096 0.17336 1.17425 0.81435 0.72821 0.67162 0.88884 0.89726 0.92424 0.15845 0.17720 0.22437 0.51759 0.26450 0.51811 0.26478 0.51150 0.20802 0.50921 0.29666 0.51322 0.26924 0.50869 0.25915 0.51289 0.28443 0.51403 0.28387 0.51437 0.27988 0.51399 0.28980 0.51189 0.25589 0.50781 0.24080 0.50541 0.24342 0.51691 0.28796 0.51371 0.26653 0.51589 0.26952 0.51741 0.29865 0.51583 0.28213 0.51670 0.28813 0.50821 0.29272 0.50928 0.26727 0.50937 0.26763 0.50822 0.29856 0.50948 0.27644 0.50541 0.22105 0.50821 0.29332 0.50911 0.26554 0.50899 0.26482 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 40 41 42 43 44 45 46 47 Si O O O O 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 H H H H H H H H 1.540932 -0.321345 -0.611672 -0.629638 -0.603950 -0.106804 -0.071645 0.004656 -0.460141 -0.454732 -0.457111 -0.416243 -0.904189 -0.194677 -0.192023 -0.206010 -0.663101 -0.681366 -0.658789 0.217904 0.217107 0.280479 0.194131 0.217540 0.232166 0.202682 0.202101 0.205743 0.196208 0.232219 0.251392 0.251172 0.195132 0.219765 0.214594 0.183941 0.202046 0.195172 0.199073 0.223449 0.223005 0.193216 0.214076 0.273539 0.198466 0.225350 0.226182 0.00000 -5.22726602e-02 -3.53296822e-01 8.48710166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1329 -0.8980 2.1572 2.3404 -111.5144 -125.1429 -118.9213 -3.2042 4.4089 4.9055 7.0118 -6.6167 -0.3951 -3.2042 4.4089 4.9055 57.5009 10.5731 -17.5550 16.5332 -19.2161 18.9037 3.9275 -2.9517 -10.1143 6.1986 -5568.3369 -1957.3857 -1415.1688 -60.9614 -81.3702 -57.3477 -34.6889 -59.8908 -33.1678 -1367.6077 -1204.9618 -549.1363 51.3244 12.0146 -2.9721 0 -1139.4538911 8.197E-9 6.432E-6 5.2131204,-4.9193468,-0.2937735,-2.3822595,3.277913,3.6470897 C01 [X(C14H28O4Si1)] -0.0522727 -0.3532968 0.8487102 @ 0.000016252 0.000012030 0.000010546 -0.000008056 0.000004052 -0.000000599 -0.000020073 -0.000012137 0.000011850 -0.000011398 0.000001492 -0.000006096 -0.000007431 -0.000006222 0.000001818 -0.000000324 -0.000001030 -0.000025778 0.000015742 -0.000008225 -0.000001708 0.000003842 0.000003961 -0.000004112 0.000000507 -0.000008689 -0.000001546 -0.000002514 0.000000450 -0.000009042 -0.000001159 -0.000001640 -0.000004504 0.000002771 -0.000012582 0.000003037 -0.000009376 -0.000007160 -0.000000094 0.000007139 0.000010116 -0.000012915 0.000003746 0.000004670 0.000007140 0.000016478 0.000006465 0.000010728 -0.000001206 0.000001386 -0.000001638 -0.000000821 0.000003389 0.000003351 0.000000546 0.000003126 0.000011436 0.000004096 -0.000004820 -0.000002751 -0.000001528 -0.000003306 -0.000007708 -0.000000999 -0.000001613 -0.000004334 0.000004907 -0.000002066 -0.000004553 0.000005275 -0.000001396 -0.000002766 -0.000004301 0.000000172 -0.000006525 -0.000001756 -0.000003431 -0.000011996 0.000002186 -0.000002546 -0.000007585 -0.000001068 -0.000000927 -0.000006049 0.000002790 -0.000000760 -0.000003836 0.000001717 0.000001193 -0.000002631 0.000009942 0.000001033 -0.000001285 0.000004874 0.000006127 0.000004135 -0.000003978 -0.000003330 0.000008465 -0.000007293 0.000003939 0.000003058 -0.000000743 0.000000293 0.000003332 -0.000001876 -0.000000092 0.000001848 -0.000000563 0.000002254 0.000007406 0.000003652 -0.000000523 0.000008667 -0.000007957 0.000002595 0.000002517 -0.000004526 0.000003045 0.000002848 -0.000005517 0.000002155 -0.000001467 -0.000003278 0.000001000 -0.000000158 -0.000004310 0.000001808 -0.000000206 -0.000003167 -0.000000980 -0.000003226 0.000004245 0.000001928 0.000011625 0.000000892 0.000002995 0.000010826 0.000003619 0.000001804 0.000010475 260.23289999999986 AuxInfo=1/0/N:17,18,19,14,15,16,11,10,12,13,9,8,7,6,3,4,5,2,1/E:(1,2,3)(4,5,6)(15,16,17)/rA:47SiOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;;s6s8;s7;s8s10;s8;s1s12;s3;s4;s5;s14;s15;s16;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000154915 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H28O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.23289999999986 0 1 AuxInfo=1/0/N:17,18,19,14,15,16,11,10,12,13,9,8,7,6,3,4,5,2,1/E:(1,2,3)(4,5,6)(15,16,17)/rA:47SiOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;;s6s8;s7;s8s10;s8;s1s12;s3;s4;s5;s14;s15;s16;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10058.inp" -scrdir="/scratch/" chk=000154915-Freq.chk nprocshared=12 mem=21GB #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 000154915 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 28 16 16 16 16 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 1 1 1 1 1 1 1 1 27.9769284 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000570 0.000101 0.085809 0.025216 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.912152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.0628010681 254 580 254 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 0 0 0 0 0 0 0 260.23289999999986 AuxInfo=1/0/N:17,18,19,14,15,16,11,10,12,13,9,8,7,6,3,4,5,2,1/E:(1,2,3)(4,5,6)(15,16,17)/rA:47SiOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;;s6s8;s7;s8s10;s8;s1s12;s3;s4;s5;s14;s15;s16;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368304 0.000000 1.718384 6.285141 0.000000 1.713522 4.262112 2.754464 0.000000 1.731386 6.583842 2.872419 2.726890 0.000000 5.367921 1.516661 6.380178 4.692899 6.580394 0.000000 6.022643 1.524593 6.713070 5.204620 7.430939 1.502082 0.000000 3.471069 3.050630 4.094385 3.365986 5.021135 2.568352 2.945874 0.000000 4.204850 2.576023 5.257991 3.955737 5.431572 1.519288 2.628130 1.552168 0.000000 5.724277 2.583387 6.032606 5.084950 7.324882 2.631540 1.525091 2.573841 3.061764 0.000000 4.803991 3.350483 5.032580 4.619783 6.448568 2.919240 2.563364 1.549002 2.526586 1.548780 0.000000 2.910981 4.550669 3.353898 3.584757 4.399795 3.931434 4.454276 1.550547 2.568685 3.936333 2.550377 0.000000 1.896554 5.143571 2.875052 3.046833 3.016808 4.617423 5.441584 2.622824 3.168854 5.184171 3.970232 1.555124 0.000000 2.838041 6.902639 1.471990 3.252618 3.657571 7.274206 7.415147 5.122304 6.345235 6.656400 5.885266 4.646120 4.294068 0.000000 2.869681 4.202387 4.137666 1.471097 3.201599 4.791201 5.459549 4.228878 4.336259 5.714334 5.518121 4.685212 4.025751 4.504516 0.000000 2.857043 7.935195 3.516181 4.148619 1.467764 7.785666 8.682229 6.085949 6.513084 8.506613 7.471670 5.169658 3.710205 4.290669 4.655358 0.000000 4.068648 7.595243 2.430481 4.509026 5.065753 7.941956 7.855948 5.640845 7.051951 6.839820 6.045624 5.122616 5.137728 1.529186 5.841968 5.539982 0.000000 4.103261 3.623586 5.085088 2.425749 4.680023 4.647932 5.004309 4.581370 4.663618 5.352651 5.572217 5.432667 5.143945 5.202978 1.528942 6.138868 6.355981 0.000000 4.103835 8.889011 4.799865 5.044693 2.426522 8.843851 9.797291 7.384027 7.673677 9.743336 8.818946 6.601188 5.112673 5.282903 5.192742 1.529583 6.605674 6.646635 0.000000 6.158002 2.188454 7.310309 5.495506 7.200252 1.099925 2.242870 3.558045 2.231018 3.578486 3.918878 4.782448 5.325173 8.246236 5.376993 8.370846 8.982662 5.228167 9.343919 0.000000 7.106083 2.186160 7.796923 6.220228 8.481428 2.239136 1.098529 4.024190 3.572245 2.245279 3.478083 5.506762 6.510836 8.453054 6.355086 9.746462 8.852708 5.746189 10.829703 2.539058 0.000000 3.005663 2.786716 3.625696 2.476182 4.580357 2.868089 3.106372 1.108258 2.168653 2.747812 2.170622 2.175555 2.828806 4.440572 3.371535 5.798840 5.082486 3.608777 7.002822 3.900971 4.196120 0.000000 4.834788 3.495433 5.836962 4.883299 5.991187 2.140230 3.204751 2.185246 1.112110 3.586039 2.849248 2.740544 3.419790 7.047387 5.313404 6.899201 7.671800 5.747634 8.109628 2.511229 3.995708 3.083557 0.000000 3.759167 2.922135 5.099759 3.505955 4.711889 2.144173 3.448083 2.204910 1.107748 4.009451 3.497571 2.876934 2.890789 6.205206 3.648787 5.812465 7.122816 4.198213 6.852141 2.578759 4.354957 2.477754 1.783389 0.000000 5.575823 2.672794 5.745441 4.729045 7.179027 3.250027 2.142351 2.950461 3.664484 1.107208 2.189921 4.286808 5.406447 6.140752 5.365825 8.424821 6.297977 4.828077 9.602521 4.238859 2.802671 2.701127 4.390914 4.438546 0.000000 6.734761 3.475877 6.911991 6.160432 8.367391 3.428349 2.157423 3.517110 3.959294 1.107100 2.188285 4.733063 6.098212 7.499508 6.814467 9.505978 7.510567 6.394829 10.781579 4.215079 2.407515 3.805801 4.275973 4.977912 1.778373 0.000000 5.481163 3.976967 5.756749 5.499376 7.059026 3.160361 2.945329 2.178912 2.727518 2.187090 1.110670 2.829699 4.305156 6.739582 6.361019 7.966954 6.852574 6.505585 9.354076 3.966151 3.685047 3.084280 2.598384 3.782330 3.090541 2.438490 0.000000 4.829711 4.211091 4.669413 4.780048 6.544142 3.983391 3.496949 2.189143 3.492498 2.180396 1.107382 2.719390 4.174920 5.395727 5.879494 7.489625 5.307754 5.960115 8.883651 5.010130 4.358384 2.562315 3.808969 4.357027 2.437853 2.585405 1.780213 0.000000 3.868820 5.076255 4.297275 4.640681 5.192353 4.160720 4.739578 2.179054 2.788715 4.273735 2.805013 1.111058 2.182565 5.635867 5.644990 5.785960 6.000327 6.397310 7.232811 4.871752 5.702267 3.088394 2.497341 3.224556 4.848952 4.903765 2.628824 3.060834 0.000000 3.049422 5.148691 2.878344 3.810117 4.640083 4.726518 4.968821 2.175569 3.513759 4.132440 2.714784 1.107847 2.176224 4.059458 5.114613 5.322564 4.263470 5.800748 6.800352 5.668905 6.012888 2.536955 3.736817 3.890860 4.318518 4.830257 3.106763 2.413994 1.778765 0.000000 2.481861 4.941594 3.824011 3.318515 3.187019 4.274196 5.354730 2.879349 2.838449 5.405225 4.333227 2.209328 1.107151 5.183032 3.916067 3.914250 6.152313 5.070787 5.145750 4.791000 6.368193 3.155451 3.012492 2.270815 5.728168 6.347608 4.566738 4.781829 2.569969 3.106280 0.000000 2.459238 6.224148 3.069296 3.936305 3.205989 5.606269 6.426291 3.555777 4.112499 6.079156 4.736654 2.186880 1.108426 4.536539 4.939163 3.440185 5.267991 6.151406 4.915000 6.267369 7.483400 3.857534 4.150043 3.861681 6.339280 6.915638 4.926213 4.808918 2.451323 2.530195 1.769891 0.000000 3.249374 7.760212 2.110858 3.795932 3.526720 8.127628 8.376554 6.032382 7.149582 7.700046 6.909124 5.453184 4.841609 1.109151 4.855724 3.900526 2.183555 5.685653 4.670944 9.049223 9.421969 5.356122 7.835130 6.879025 7.191868 8.572841 7.734119 6.461137 6.407638 4.938339 5.656585 4.943887 0.000000 2.966671 6.289096 2.116569 2.750126 3.841761 6.865344 6.931396 4.977551 6.127271 6.263212 5.730754 4.837974 4.562616 1.108003 3.865076 4.762986 2.189855 4.327508 5.626162 7.832332 7.925495 4.113066 6.961737 5.973350 5.623284 7.143175 6.692835 5.330888 5.908888 4.375665 5.328777 5.037680 1.797461 0.000000 3.175209 5.288624 4.353989 2.108092 2.954648 5.876567 6.565340 5.218569 5.360685 6.786975 6.536160 5.478980 4.602514 4.540527 1.107338 4.304496 5.990015 2.196917 4.550078 6.415890 7.451360 4.369184 6.286286 4.598244 6.391348 7.883564 7.378495 6.820105 6.443882 5.836778 4.511577 5.365017 4.638881 3.932759 0.000000 3.113333 4.008672 4.649545 2.122351 3.315950 4.333553 5.268726 4.097781 3.837680 5.739530 5.492275 4.551464 3.804745 5.282466 1.110406 4.693003 6.611015 2.181317 5.233596 4.752113 6.137506 3.467572 4.724308 2.960802 5.592410 6.840837 6.191732 6.023378 5.368375 5.197974 3.398058 4.726835 5.633012 4.780272 1.792832 0.000000 3.049443 8.382990 3.118315 4.466322 2.120155 8.265798 9.024836 6.303835 6.961968 8.663297 7.560753 5.266217 3.968908 3.760796 5.222782 1.110056 4.839416 6.622477 2.185787 8.949804 10.112421 6.010953 7.340548 6.398898 8.530521 9.612740 8.073450 7.416196 5.895050 5.189919 4.439652 3.558488 3.262977 4.442624 4.903186 5.424192 0.000000 3.212454 8.020876 4.008110 4.641724 2.116892 7.661850 8.662791 6.011006 6.301508 8.537463 7.403694 4.963869 3.458782 5.030945 5.150322 1.110654 6.170901 6.660465 2.181929 8.171209 9.715017 5.921254 6.517798 5.601826 8.599216 9.504612 7.752746 7.493942 5.386900 5.239694 3.516968 2.983623 4.781018 5.552212 4.955277 4.971880 1.796714 0.000000 4.956161 8.265650 3.401004 5.186794 5.808257 8.757479 8.578413 6.568736 7.971126 7.550291 6.906606 6.171886 6.177571 2.178178 6.402097 6.273650 1.106468 6.773124 7.176017 9.805849 9.532333 5.918605 8.651831 8.031598 6.891260 8.186086 7.765485 6.142389 7.073301 5.322705 7.159481 6.337530 2.524023 2.547472 6.451193 7.275752 5.546424 7.008881 0.000000 4.387680 8.308404 2.670468 5.175651 5.266067 8.487764 8.478265 6.049325 7.461169 7.427175 6.454349 5.268928 5.231423 2.175798 6.548352 5.466776 1.103932 7.221227 6.586255 9.511111 9.497085 5.656365 7.951679 7.535149 7.008048 8.056840 7.130746 5.678507 6.011839 4.348931 6.293436 5.129846 2.534861 3.104256 6.668416 7.217358 4.621149 5.998061 1.794712 0.000000 4.207344 6.981533 2.698024 4.484616 5.498683 7.321393 7.085261 5.036100 6.524497 5.956755 5.211764 4.670388 5.009870 2.176221 5.866786 6.127117 1.103796 6.220428 7.304045 8.394886 8.044612 4.530315 7.131611 6.752383 5.413375 6.546561 6.025612 4.388242 5.519451 3.740830 6.034814 5.255305 3.100607 2.528416 6.207710 6.593446 5.529935 6.649540 1.795016 1.789586 0.000000 4.996160 4.089101 6.089675 3.395362 5.313828 5.139437 5.574039 5.479709 5.321069 6.139561 6.475983 6.368704 5.994501 6.188809 2.174615 6.734675 7.391731 1.106798 7.046354 5.525506 6.184241 4.581465 6.373079 4.756417 5.655338 7.153814 7.357127 6.951735 7.278730 6.822436 5.769908 6.990968 6.570464 5.304017 2.535064 2.532066 7.324272 7.247168 7.761037 8.257299 7.300260 0.000000 4.348579 4.271856 4.987023 2.667912 4.972696 5.409225 5.528223 5.053274 5.411886 5.639765 5.895107 5.846342 5.626499 4.796047 2.173428 6.394487 5.859180 1.104305 6.881728 6.094760 6.261324 3.982629 6.509533 5.066274 4.929869 6.629315 6.915710 6.100680 6.882098 6.017492 5.742758 6.582994 5.267076 3.793282 2.547386 3.097798 6.726980 7.049228 6.120324 6.812919 5.755440 1.793754 0.000000 4.307672 2.549858 5.258739 2.691520 5.188743 3.690607 3.928727 3.904515 3.919111 4.356076 4.737536 4.999509 4.997706 5.519179 2.176133 6.653271 6.513063 1.103692 7.338143 4.316863 4.646929 2.992195 5.023957 3.647267 3.878786 5.379979 5.653636 5.223360 5.896510 5.416300 4.913253 6.074618 6.170928 4.685621 3.109258 2.517312 7.110832 7.050373 7.005677 7.368285 6.194529 1.796071 1.795768 0.000000 4.991229 9.898505 5.518708 6.077267 3.398154 9.771305 10.747187 8.232889 8.535743 10.652835 9.642930 7.314850 5.823006 6.002048 6.288554 2.180576 7.204415 7.749201 1.106397 10.256525 11.789264 7.928705 8.880633 7.734011 10.549613 11.667171 10.114571 9.668438 7.851750 7.472049 5.876769 5.442164 5.307950 6.472949 5.655971 6.295814 2.539174 2.523380 7.760124 7.037852 7.961864 8.150030 7.972185 8.424137 0.000000 4.282967 9.022637 4.792951 4.982045 2.687097 9.157378 10.003193 7.688047 8.080303 9.905506 9.080618 7.021176 5.619404 4.965561 5.084451 2.175260 6.314502 6.424708 1.103619 9.713663 11.029657 7.162335 8.634690 7.284048 9.641827 10.953421 9.722257 9.083555 7.771081 7.123373 5.751568 5.540406 4.220936 5.214605 4.291765 5.332310 2.527460 3.099076 6.735327 6.394006 7.092739 6.803466 6.506383 7.223558 1.796169 0.000000 4.383673 8.665302 5.399928 5.116881 2.668129 8.597565 9.657757 7.433174 7.502548 9.776150 8.933595 6.784966 5.260558 5.969000 4.984469 2.173630 7.370327 6.437384 1.103715 8.983656 10.646116 7.067765 7.933987 6.578536 9.681441 10.839663 9.443145 9.130880 7.383584 7.147484 5.062789 5.184333 5.465265 6.167214 4.324501 4.847947 3.100438 2.530530 7.967809 7.439558 7.980915 6.693666 6.812104 7.138633 1.795387 1.788287 0.000000 C14H28O4Si 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 0 0 0 0 0 0 0 0 260.23289999999986 AuxInfo=1/0/N:17,18,19,14,15,16,11,10,12,13,9,8,7,6,3,4,5,2,1/E:(1,2,3)(4,5,6)(15,16,17)/rA:47SiOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;;s6s8;s7;s8s10;s8;s1s12;s3;s4;s5;s14;s15;s16;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4546423 0.1882461 0.1745732 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= 15225 NPrTT= 74402 LenC2= 13611 LenP2D= 41378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.09D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1138.93933533675 -1139.05167114826 -0.112335811513 -1139.41623328621 -0.364562137944 -1139.43128259667 -0.015049310458 -1139.45152542287 -0.020242826205 -1139.45342933138 -0.001903908511 -1139.45354192137 -0.000112589983 -1139.45354880318 -0.000006881814 -1139.45376345960 -0.000214656416 -1139.45376385749 -0.000000397888 -1139.45376432482 -0.000000467335 -1139.45376449999 -0.000000175167 -1139.45376451411 -0.000000014125 -1139.45376451444 -0.000000000331 -1139.45376451461 -0.000000000170 -1139.45376451465 -0.000000000041 -1139.45376451 16 1.134086219453e+03 -6.156041988638e+03 2.141439203603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532918057. IVT= 217192 IEndB= 217192 NGot= 2818572288 MDV= 2293944792 LenX= 2293944792 LenY= 2293879835 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= 32385 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714499. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.58D+02 1.94D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.79D+01 9.75D-01. 141 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.10D-02 2.92D-02. 141 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.26D-05 2.56D-04. 64 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.32D-10 1.08D-06. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.98D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 633 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.108 4.198 176.421 6.052 1.100 166.996 275.446 8.174 276.883 3.290 -0.134 279.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3746S Fri Sep 1 00:31:42 2017 -65.51213 -18.75612 -18.74390 -18.74322 -18.73992 -9.94534 -9.94471 -9.94460 -9.93689 -9.93385 -9.89565 -9.89528 -9.89178 -9.89026 -9.88865 -9.88674 -9.88166 -9.87771 -9.86385 -5.12724 -3.53904 -3.53894 -3.53570 -0.94417 -0.91144 -0.88896 -0.88501 -0.74224 -0.69132 -0.67556 -0.66800 -0.66400 -0.65822 -0.62408 -0.56777 -0.55018 -0.54838 -0.54357 -0.53572 -0.51656 -0.47655 -0.46978 -0.44907 -0.43079 -0.42493 -0.41067 -0.40612 -0.40292 -0.39801 -0.39775 -0.39057 -0.37207 -0.36778 -0.35673 -0.35261 -0.34710 -0.33974 -0.33804 -0.33383 -0.32738 -0.32360 -0.32040 -0.31483 -0.31311 -0.30925 -0.30470 -0.29875 -0.29041 -0.27337 -0.26999 -0.26755 -0.26236 -0.24386 -0.24357 -0.23691 -0.22041 -0.21672 -0.21147 -0.20052 0.02353 0.04104 0.04694 0.04983 0.05348 0.07968 0.09214 0.09509 0.09917 0.10607 0.10728 0.11167 0.11433 0.12009 0.12564 0.13192 0.13530 0.13961 0.14459 0.14542 0.15162 0.15211 0.15819 0.16453 0.17170 0.17498 0.17781 0.18101 0.18378 0.18435 0.18669 0.18869 0.19424 0.19720 0.19936 0.20139 0.20274 0.20526 0.20842 0.20885 0.21395 0.22241 0.22424 0.22853 0.23420 0.25820 0.26769 0.26966 0.27566 0.28154 0.28344 0.28569 0.28944 0.29574 0.29934 0.30311 0.30744 0.31095 0.31501 0.31997 0.33042 0.33281 0.33367 0.33612 0.34779 0.35141 0.35851 0.36572 0.36987 0.37354 0.38710 0.39150 0.40076 0.41857 0.42696 0.43546 0.44914 0.45708 0.46461 0.47527 0.48032 0.48809 0.50340 0.51377 0.53245 0.54959 0.55626 0.56146 0.56999 0.58024 0.59904 0.65249 0.66904 0.70370 0.71328 0.75135 0.78636 0.79815 0.81492 0.81881 0.84378 0.85344 0.85492 0.87136 0.88145 0.89093 0.90616 0.90971 0.93153 0.94010 0.95611 0.96308 0.97226 0.97445 0.98019 1.00432 1.00542 1.01939 1.03336 1.04282 1.06710 1.07103 1.07854 1.08390 1.08897 1.09507 1.09966 1.10848 1.11585 1.12467 1.12979 1.14540 1.15299 1.17665 1.17997 1.19142 1.21349 1.23659 1.25061 1.26364 1.27670 1.28852 1.30977 1.33321 1.34295 1.40971 1.42836 1.48895 1.61214 1.62754 1.66752 1.76259 5.01299 5.02261 5.05773 5.61317 22.41266 22.49033 22.50676 22.50917 22.55927 22.57908 22.62109 22.62832 22.63289 22.65209 22.65487 22.68098 22.68599 22.70432 41.50803 41.51206 41.52000 41.57721 142.96658 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 40 41 42 43 44 45 46 47 Si O O O O 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 H H H H H H H H 1.540586 -0.321420 -0.611670 -0.629541 -0.603912 -0.106558 -0.071475 0.005253 -0.460578 -0.455035 -0.457170 -0.416067 -0.904171 -0.194647 -0.192013 -0.206135 -0.663093 -0.681372 -0.658849 0.217895 0.217098 0.280420 0.194066 0.217561 0.232197 0.202723 0.202102 0.205735 0.196151 0.232182 0.251360 0.251166 0.195160 0.219789 0.214609 0.183953 0.202114 0.195219 0.199073 0.223442 0.223010 0.193216 0.214067 0.273537 0.198469 0.225359 0.226196 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 O C C C C C C C C C C C C C C 1.540586 -0.321420 -0.611670 -0.629541 -0.603912 0.111337 0.145623 0.285674 -0.048951 -0.020115 -0.049333 0.012266 -0.401645 0.220302 0.206549 0.191198 -0.017568 -0.000552 -0.008825 0.00000 -3.67858854e-02 2.16307298e-01 -8.94196535e-01 2.02107924e+02 4.19762513e+00 1.76421113e+02 6.05249897e+00 1.09954535e+00 1.66995744e+02 -23.3500 -16.9449 -6.8054 -0.0005 0.0009 0.0012 1.7479 11.7644 22.5016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0626 -8.8497 21.4698 30.7032 38.3446 44.8948 47.5966 51.6982 60.9090 66.6138 82.5680 101.1568 125.5148 150.0946 158.0357 181.7596 229.8996 236.6105 242.6162 247.4049 271.8218 274.8261 276.5559 298.2761 309.5907 344.1105 378.4384 391.5135 409.6962 419.5286 427.2491 472.7577 521.1526 569.5593 639.4274 675.9547 693.4243 700.2181 724.9599 761.6112 769.1422 804.0494 804.7640 805.9495 826.0126 831.6085 881.9122 911.6141 931.2406 940.2280 944.7179 950.9924 953.1169 991.8269 1027.9748 1039.7182 1054.8697 1059.0641 1059.9840 1077.1655 1090.6993 1097.8243 1101.5949 1102.9169 1105.2642 1122.9400 1136.7153 1139.2177 1139.4578 1160.3975 1167.5036 1179.7824 1230.3884 1243.2883 1255.5477 1256.8182 1261.2504 1265.7058 1284.7096 1300.0162 1313.8266 1329.7989 1335.4675 1350.9878 1355.4882 1359.2560 1361.5042 1364.3251 1369.5787 1388.6214 1389.0291 1396.0967 1411.2218 1432.8614 1444.3882 1455.5009 1456.7315 1457.1720 1461.7822 1464.4590 1472.2570 1476.9516 1477.9552 1482.7939 1490.4689 1492.6636 1496.3147 2943.8810 2950.5266 2951.7917 2954.3948 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