Gaussian 09 GINC-KIMIK2063 CBGUSER 000267519 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.1925 0 1 AuxInfo=1/0/N:10,11,4,5,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35SiCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-390.inp" -scrdir="/scratch/" chk=000267519.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 28 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 27.9769284 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 12 13 7 14 15 16 17 18 19 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 1.8842 1.8842 1.8717 1.8717 1.5302 1.1138 1.1143 1.5302 1.1138 1.1143 1.0996 1.1 1.099 1.1 1.099 1.0996 1.5396 1.1086 1.1091 1.5396 1.1086 1.1091 1.5273 1.1069 1.107 1.5274 1.1069 1.107 1.0958 1.0954 1.0957 1.0958 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 12 1 1 1 7 7 14 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 8 8 22 3 3 3 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 30 30 31 9 9 9 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.3054 107.6634 110.3683 110.3684 107.6634 109.4727 116.2189 107.2265 106.979 110.1751 110.0838 105.5765 116.2189 107.2264 106.979 110.1751 110.0838 105.5765 111.1809 110.674 111.4936 107.6596 107.9275 107.742 110.6741 111.4936 111.1808 107.7421 107.6596 107.9275 111.2058 110.6073 110.5105 109.2158 109.2244 105.9272 111.206 110.6072 110.5105 109.2158 109.2244 105.9271 111.7715 109.7738 109.7598 109.7827 109.7727 105.8062 111.7716 109.7738 109.7598 109.7826 109.7726 105.8062 111.5427 111.2118 111.5587 107.4635 107.3731 107.4688 111.5427 111.2118 111.5588 107.4634 107.3732 107.4687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -56.3592 179.9167 67.0481 -177.4408 58.8351 -54.0335 63.1259 -60.5983 -173.4668 -56.3594 179.9165 67.0479 63.1256 -60.5984 -173.467 -177.441 58.835 -54.0336 60.6688 -179.7305 -59.8203 -60.9977 58.6029 178.5132 -179.3293 -59.7286 60.1816 58.6024 178.5127 -60.9983 -179.7311 -59.8208 60.6681 -59.7291 60.1812 -179.3298 -179.818 -58.2804 58.6998 -57.6338 63.9038 -179.116 58.4027 179.9403 -63.0794 -179.818 -58.2803 58.6998 -57.6338 63.9038 -179.1161 58.4028 179.9404 -63.0795 -179.8754 58.0603 -57.8336 57.7786 -64.2857 179.8204 -57.6453 -179.7095 64.3965 -179.8749 58.0608 -57.8331 57.779 -64.2853 179.8208 -57.6448 -179.7091 64.397 60.0199 179.9734 -60.0554 -177.921 -57.9674 62.0037 -62.0145 57.939 177.9102 60.0199 179.9734 -60.0555 -177.9209 -57.9674 62.0037 -62.0145 57.939 177.9101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33198 LenC2= 6573 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.63D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00242 0.00245 0.00363 0.00367 0.00404 0.00405 0.00976 0.01131 0.01142 0.03415 0.03415 0.03444 0.03447 0.03505 0.03558 0.04418 0.04749 0.04766 0.04786 0.04871 0.04978 0.05210 0.05311 0.05480 0.05481 0.05507 0.05550 0.05577 0.05823 0.05979 0.05989 0.06054 0.06415 0.08398 0.08409 0.08418 0.08630 0.08878 0.10647 0.12255 0.12255 0.12271 0.12288 0.12544 0.12552 0.13943 0.14650 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16048 0.16219 0.16570 0.18644 0.20464 0.20764 0.21192 0.21804 0.21903 0.21903 0.21928 0.21965 0.23638 0.28551 0.29057 0.29408 0.29417 0.29670 0.31776 0.32147 0.32149 0.32197 0.32311 0.32700 0.32717 0.32754 0.32825 0.32925 0.32926 0.32928 0.33340 0.33678 0.33715 0.33731 0.33766 0.33789 0.34053 0.34148 0.34153 0.34158 0.34200 0.34337 0.37869 RFO step: Lambda=-1.49629249D-08. 1 2 0.00092268 0.00000022 0.00000015 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.64168 3.64168 3.62597 3.62597 2.93070 2.09895 2.09883 2.93070 2.09895 2.09883 2.09008 2.09036 2.09019 2.09036 2.09019 2.09008 2.92469 2.09777 2.09855 2.92469 2.09777 2.09855 2.91830 2.09635 2.09622 2.91830 2.09635 2.09622 2.09127 2.08954 2.09112 2.09127 2.08954 2.09112 1.91925 1.90260 1.91624 1.91625 1.90260 1.90685 2.00423 1.88969 1.89831 1.90950 1.90927 1.84620 2.00423 1.88969 1.89831 1.90950 1.90927 1.84619 1.94538 1.93903 1.93404 1.88220 1.88002 1.88052 1.93903 1.93404 1.94538 1.88052 1.88220 1.88002 1.97620 1.91734 1.91674 1.89847 1.89860 1.85223 1.97620 1.91734 1.91674 1.89847 1.89860 1.85223 1.97358 1.90060 1.90190 1.91467 1.91522 1.85396 1.97358 1.90060 1.90190 1.91467 1.91522 1.85396 1.93778 1.94670 1.93697 1.88067 1.87785 1.88104 1.93778 1.94670 1.93697 1.88067 1.87785 1.88104 -1.02887 3.11504 1.11672 -3.13046 1.01344 -0.98488 1.06446 -1.07482 -3.07314 -1.02889 3.11501 1.11669 1.06444 -1.07485 -3.07316 -3.13048 1.01342 -0.98490 1.05282 -3.13069 -1.04072 -1.05062 1.04905 3.13902 -3.13629 -1.03661 1.05336 1.04905 3.13902 -1.05062 -3.13069 -1.04072 1.05282 -1.03661 1.05335 -3.13629 -3.12336 -0.99708 1.03382 -0.99479 1.13150 -3.12079 1.02013 -3.13677 -1.10587 -3.12339 -0.99710 1.03379 -0.99481 1.13147 -3.12081 1.02011 -3.13679 -1.10589 -3.14099 1.00903 -1.00619 1.00539 -1.12778 3.14018 -1.00485 -3.13802 1.12994 -3.14099 1.00903 -1.00619 1.00539 -1.12778 3.14018 -1.00485 -3.13802 1.12994 1.05073 -3.13467 -1.03699 -3.10718 -1.00940 1.08829 -1.07660 1.02118 3.11886 1.05072 -3.13469 -1.03700 -3.10719 -1.00941 1.08828 -1.07661 1.02116 3.11885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00061 -0.00062 -0.00062 -0.00064 -0.00066 -0.00066 -0.00083 -0.00085 -0.00084 -0.00061 -0.00062 -0.00062 -0.00083 -0.00085 -0.00084 -0.00064 -0.00066 -0.00066 0.00008 0.00019 0.00031 0.00001 0.00012 0.00024 0.00017 0.00028 0.00041 0.00012 0.00024 0.00001 0.00019 0.00031 0.00008 0.00028 0.00041 0.00017 -0.00015 -0.00016 -0.00014 -0.00020 -0.00021 -0.00020 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00014 -0.00020 -0.00021 -0.00020 -0.00014 -0.00015 -0.00014 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 3.64170 3.64170 3.62602 3.62602 2.93070 2.09894 2.09882 2.93070 2.09894 2.09882 2.09008 2.09031 2.09018 2.09031 2.09018 2.09008 2.92468 2.09776 2.09855 2.92468 2.09776 2.09855 2.91832 2.09635 2.09622 2.91832 2.09635 2.09622 2.09126 2.08953 2.09111 2.09126 2.08953 2.09111 1.91942 1.90228 1.91635 1.91636 1.90228 1.90711 2.00425 1.88961 1.89831 1.90955 1.90925 1.84623 2.00425 1.88961 1.89830 1.90955 1.90925 1.84623 1.94517 1.93926 1.93387 1.88227 1.88004 1.88059 1.93926 1.93387 1.94517 1.88059 1.88227 1.88004 1.97624 1.91735 1.91674 1.89844 1.89858 1.85224 1.97624 1.91735 1.91674 1.89844 1.89858 1.85224 1.97357 1.90061 1.90191 1.91467 1.91522 1.85395 1.97357 1.90061 1.90191 1.91467 1.91522 1.85395 1.93778 1.94670 1.93697 1.88067 1.87786 1.88104 1.93777 1.94670 1.93697 1.88067 1.87786 1.88104 -1.02947 3.11441 1.11610 -3.13110 1.01278 -0.98554 1.06363 -1.07567 -3.07399 -1.02950 3.11438 1.11607 1.06361 -1.07569 -3.07401 -3.13113 1.01276 -0.98556 1.05290 -3.13050 -1.04041 -1.05062 1.04917 3.13926 -3.13611 -1.03633 1.05376 1.04917 3.13926 -1.05061 -3.13050 -1.04041 1.05290 -1.03633 1.05376 -3.13611 -3.12351 -0.99724 1.03368 -0.99499 1.13128 -3.12099 1.01999 -3.13692 -1.10601 -3.12353 -0.99726 1.03365 -0.99501 1.13126 -3.12101 1.01997 -3.13694 -1.10603 -3.14093 1.00910 -1.00613 1.00544 -1.12772 3.14023 -1.00479 -3.13795 1.13001 -3.14093 1.00909 -1.00613 1.00544 -1.12773 3.14023 -1.00479 -3.13795 1.13001 1.05077 -3.13465 -1.03696 -3.10714 -1.00937 1.08832 -1.07658 1.02119 3.11888 1.05076 -3.13466 -1.03697 -3.10715 -1.00938 1.08831 -1.07659 1.02118 3.11887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002954 0.000923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.735388e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 12 13 7 14 15 16 17 18 19 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 1.9271 1.9271 1.9188 1.9188 1.5509 1.1107 1.1107 1.5509 1.1107 1.1107 1.106 1.1062 1.1061 1.1062 1.1061 1.106 1.5477 1.1101 1.1105 1.5477 1.1101 1.1105 1.5443 1.1093 1.1093 1.5443 1.1093 1.1093 1.1067 1.1057 1.1066 1.1067 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 12 1 1 1 7 7 14 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 8 8 22 3 3 3 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 30 30 31 9 9 9 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.9651 109.0111 109.7927 109.7929 109.0109 109.2544 114.8338 108.2714 108.7653 109.4064 109.3933 105.7792 114.8341 108.2715 108.765 109.4064 109.3933 105.7792 111.4622 111.0981 110.8125 107.8421 107.7172 107.7459 111.0981 110.8124 111.4623 107.7459 107.842 107.7173 113.2282 109.8556 109.8209 108.7744 108.7818 106.1247 113.228 109.8557 109.821 108.7745 108.7818 106.1247 113.0776 108.8964 108.9706 109.7028 109.7339 106.2243 113.0778 108.8964 108.9706 109.7028 109.7339 106.2243 111.0268 111.5375 110.9801 107.7546 107.5926 107.7755 111.0268 111.5375 110.9803 107.7546 107.5926 107.7754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -58.9497 178.4786 63.9831 -179.3624 58.0659 -56.4295 60.989 -61.5827 -176.0781 -58.9512 178.4768 63.9816 60.9879 -61.5841 -176.0794 -179.3635 58.0645 -56.4307 60.3223 -179.3752 -59.6289 -60.1963 60.1063 179.8526 -179.6961 -59.3935 60.3528 60.1064 179.8526 -60.1962 -179.3753 -59.6291 60.3221 -59.3935 60.3528 -179.696 -178.9553 -57.1284 59.2335 -56.997 64.83 -178.8082 58.4493 -179.7237 -63.3619 -178.9569 -57.1299 59.232 -56.9982 64.8287 -178.8093 58.448 -179.725 -63.3631 -179.9652 57.8134 -57.6506 57.6044 -64.617 179.9191 -57.5739 -179.7953 64.7408 -179.9652 57.8134 -57.6506 57.6044 -64.617 179.919 -57.5739 -179.7954 64.7407 60.2024 -179.6036 -59.4149 -178.0283 -57.8343 62.3544 -61.6849 58.509 178.6977 60.2018 -179.6043 -59.4156 -178.0287 -57.8349 62.3538 -61.6855 58.5084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1925 AuxInfo=1/0/N:10,11,4,5,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35SiCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.884236 0.000000 1.884236 3.111375 0.000000 1.871740 3.032159 3.083633 0.000000 1.871740 3.083633 3.032160 3.056567 0.000000 2.905060 1.530170 3.581251 4.443259 3.619527 0.000000 2.905061 3.581255 1.530172 3.619527 4.443262 4.071639 0.000000 4.277158 2.533034 5.005508 5.555241 5.015296 1.539638 5.223014 0.000000 4.277164 5.005515 2.533041 5.015300 5.555249 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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3.338195 1.106169 3.949854 5.404280 5.165617 6.682069 6.132029 7.976245 3.172945 4.352273 4.302101 4.304247 4.359598 3.633983 3.174100 0.000000 2.532446 4.110172 3.335349 3.341804 1.106079 4.648770 4.799646 6.106267 5.817059 6.972131 7.235121 4.342234 4.958620 3.107245 3.569788 4.358949 3.174098 3.650873 1.786858 0.000000 2.541258 3.368779 3.351363 4.099892 1.106024 3.352947 4.809157 4.745475 5.837231 5.389551 7.250030 3.664115 4.388258 3.600497 3.118284 4.980853 4.359599 4.358951 1.787907 1.786415 0.000000 3.107923 2.192477 3.912209 4.833817 3.158970 1.110094 4.785701 2.175664 5.898862 2.797251 6.999614 2.556021 3.106469 4.765680 3.491032 5.320389 5.583242 5.010897 3.410045 4.191088 2.638461 0.000000 3.125808 2.192336 3.158138 4.836442 3.969476 1.110504 3.564485 2.176064 4.508053 2.797287 5.448124 3.106623 2.545602 4.194722 2.664104 5.010082 5.594596 5.314330 4.540356 4.844904 3.595924 1.774902 0.000000 3.107943 3.912266 2.192478 3.158984 4.833822 4.785733 1.110094 5.898932 2.175665 6.999660 2.797254 4.765749 3.491117 2.556014 3.106470 2.638484 3.410035 4.191109 5.583255 5.010886 5.320399 5.444380 4.379531 0.000000 3.125803 3.158154 2.192337 3.969447 4.836446 3.564497 1.110504 4.508100 2.176063 5.448160 2.797289 4.194741 2.664134 3.106624 2.545611 3.595884 4.540324 4.844878 5.594598 5.314327 5.010099 4.379519 2.951381 1.774902 0.000000 4.619001 2.807563 5.681502 5.790690 5.146066 2.176697 6.046086 1.109341 7.274300 2.184180 7.986702 2.573796 3.139856 6.682223 5.503425 5.976494 6.795239 5.678844 5.026216 6.246526 4.940834 2.527291 3.088979 6.490592 5.283124 0.000000 4.631682 2.807428 5.192370 5.792971 5.680602 2.177613 5.135000 1.109272 6.201420 2.184530 6.669986 3.120598 2.585749 6.289061 5.021309 5.701899 6.804886 5.948049 5.852778 6.703729 5.513022 3.089172 2.529536 5.627992 4.177197 1.774473 0.000000 4.619009 5.681512 2.807560 5.146103 5.790679 6.046050 2.176697 7.274293 1.109341 7.986658 2.184180 6.682242 5.503467 2.573801 3.139836 4.940883 5.026254 6.246562 6.795234 5.678832 5.976471 6.490511 5.283075 2.527292 3.088979 8.072039 7.138730 0.000000 4.631671 5.192346 2.807425 5.680606 5.792958 5.134936 2.177612 6.201378 1.109273 6.669913 2.184529 6.289039 5.021310 3.120609 2.585733 5.513027 5.852790 6.703729 6.804872 5.948045 5.701881 5.627889 4.177122 3.089172 2.529534 7.138692 6.062613 1.774473 0.000000 5.657710 4.294093 5.714840 7.304900 6.201647 2.850435 5.915037 2.199076 6.566207 1.106653 7.215708 4.821333 4.483707 6.724353 5.048957 7.416531 8.143467 7.619042 6.567692 7.148096 5.588945 3.165834 2.615296 6.761715 5.100650 3.110482 2.549028 7.461956 5.998939 0.000000 6.467859 4.786175 6.955376 7.917095 6.946020 3.542826 7.156759 2.204825 8.010167 1.105736 8.579701 4.937191 4.950306 7.996806 6.446718 8.021984 8.867680 8.000414 7.042676 7.995615 6.425694 3.812215 3.815635 7.847842 6.267985 2.531194 2.535882 8.926983 7.576812 1.787072 0.000000 5.640228 4.289557 6.157331 7.297545 5.704231 2.843546 6.719605 2.198424 7.586944 1.106573 8.449718 4.481408 4.823644 7.087099 5.522571 7.626389 8.129001 7.404747 5.830760 6.709378 5.011887 2.607791 3.155516 7.493663 6.040042 2.552220 3.110342 8.357123 7.083756 1.785902 1.787244 0.000000 5.657707 5.714854 4.294091 6.201636 7.304898 5.915030 2.850432 6.566244 2.199076 7.215725 1.106653 6.724376 5.048991 4.821336 4.483703 5.588932 6.567677 7.148087 8.143466 7.619034 7.416535 6.761680 5.100619 3.165830 2.615294 7.462005 5.999014 3.110482 2.549030 6.587137 7.879486 7.946153 0.000000 6.467864 6.955386 4.786173 6.946043 7.917089 7.156727 3.542827 8.010173 2.204824 8.579668 1.105736 7.996829 6.446758 4.937198 4.950289 6.425725 7.042698 7.995639 8.867677 8.000405 8.021970 7.847771 6.267929 3.812221 3.815634 8.927003 7.576863 2.531197 2.535877 7.879436 9.333237 9.187333 1.787072 0.000000 5.640253 6.157387 4.289565 5.704264 7.297556 6.719628 2.843556 7.587017 2.198425 8.449759 1.106573 7.087173 5.522659 4.481412 4.823643 5.011932 5.830777 6.709417 8.129021 7.404744 7.626398 7.493649 6.040035 2.607803 3.155528 8.357214 7.083872 2.552218 3.110342 7.946171 9.187410 9.101571 1.785902 1.787243 0.000000 0.7840510 0.4765603 0.3407896 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= 163 163 163 163 163 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7021 NPrTT= 33198 LenC2= 6547 LenP2D= 20679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.10D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -683.755170966346 -683.909860722050 -0.154689755704 -684.235968319005 -0.326107596955 -684.235892958910 0.000075360095 -684.237649229516 -0.001756270605 -684.237664307953 -0.000015078437 -684.237665882288 -0.000001574335 -684.237475120636 0.000190761652 -684.237475787176 -0.000000666540 -684.237475791878 -0.000000004702 -684.237475828501 -0.000000036623 -684.237475829574 -0.000000001073 -684.237475829609 -0.000000000035 -684.237475829602 0.000000000006 -684.237475830 14 6.814185375056e+02 -3.086345038938e+03 9.793458439128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 402653184 MDV= 306479314 LenX= 306479314 LenY= 306451317 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74674864e-07 -3.75729415e-02 -8.38361431e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 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 -0.000000230 -0.000083161 -0.000000081 -0.000110123 0.001764244 0.010105702 0.000111447 0.001764221 -0.010105224 0.006220393 0.006069536 0.006609991 -0.006219133 0.006069776 -0.006610380 -0.002754380 -0.001985757 0.001944079 0.002754862 -0.001986180 -0.001944785 -0.000045328 -0.000642956 -0.001518587 0.000044290 -0.000642458 0.001519107 -0.003976827 -0.003435309 0.001393235 0.003976192 -0.003435436 -0.001393818 0.000065951 -0.002431197 -0.000416985 -0.002831443 -0.000455531 -0.001084012 -0.000066299 -0.002431553 0.000416930 0.002831347 -0.000455671 0.001083950 0.001688244 -0.001418115 0.003872304 0.003079463 0.003056822 -0.000362256 -0.002780992 0.002498375 0.002108457 -0.003079775 0.003057277 0.000362636 0.002780689 0.002498117 -0.002107914 -0.001688141 -0.001417516 -0.003872045 -0.000728660 0.000669689 -0.000311067 0.000499072 -0.000779650 0.000242782 0.000728618 0.000669505 0.000310774 -0.000498861 -0.000779451 -0.000243105 -0.000192589 0.002011638 -0.000155123 0.001900583 -0.000153438 0.000618106 0.000192471 0.002011548 0.000155380 -0.001900460 -0.000153140 -0.000617624 0.005071900 -0.004257601 -0.002240788 -0.005278964 -0.004229571 0.002751722 -0.002853480 0.003759873 -0.005171391 -0.005071866 -0.004257015 0.002240318 0.005278457 -0.004229320 -0.002751897 0.002853571 0.003759404 0.005171611 0.010105702 0.003104884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.242809160671 -684.242822214445 -0.000013053774 -684.242822216121 -0.000000001676 -684.242822225555 -0.000000009434 -684.242822226070 -0.000000000515 -684.242822226128 -0.000000000059 -684.242822226128 0.000000000000 -684.242822226 7 6.809013893499e+02 -3.064796353958e+03 9.688394295927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 402653184 MDV= 306479314 LenX= 306479314 LenY= 306451317 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= 13861 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 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 -65.421753 -9.886288 -9.886287 -9.884051 -9.884051 -9.876631 -9.876631 -9.869128 -9.869128 -9.863197 -9.863192 -5.043037 -3.453485 -3.453307 -3.453236 -0.709421 -0.705945 -0.651041 -0.636893 -0.618841 -0.601737 -0.555874 -0.550436 -0.509302 -0.507844 -0.412160 -0.409221 -0.407117 -0.371359 -0.370010 -0.364286 -0.360918 -0.352705 -0.347827 -0.336122 -0.335066 -0.334380 -0.328490 -0.305263 -0.303772 -0.296876 -0.294825 -0.284216 -0.282460 -0.272467 -0.270447 -0.250461 -0.236277 -0.228489 0.064686 0.068445 0.072344 0.080576 0.088581 0.095927 0.112589 0.126384 0.126649 0.129667 0.131994 0.140886 0.142176 0.144966 0.155024 0.160312 0.170804 0.174410 0.178051 0.179897 0.181045 0.183394 0.185189 0.193052 0.201858 0.207684 0.212788 0.213874 0.216150 0.222775 0.236248 0.239918 0.242098 0.245101 0.257879 0.263291 0.270171 0.271027 0.281812 0.288455 0.300722 0.304165 0.304318 0.327212 0.334302 0.341475 0.345769 0.350257 0.357665 0.370169 0.380363 0.413349 0.421374 0.433762 0.433805 0.464244 0.476581 0.490848 0.491118 0.509708 0.524176 0.540958 0.547086 0.584586 0.627243 0.629810 0.674254 0.735189 0.849669 0.868920 0.875397 0.887114 0.923868 0.924004 0.967173 0.974046 0.985474 0.995423 1.009508 1.022655 1.044768 1.045695 1.068004 1.082304 1.088702 1.096029 1.100509 1.102197 1.106646 1.133614 1.140488 1.158969 1.169305 1.169369 1.203710 1.206190 1.227166 1.234536 1.278120 1.292654 1.436411 1.440613 5.032849 5.077797 5.096232 5.698234 22.514270 22.533752 22.606641 22.619811 22.621614 22.625904 22.656806 22.667905 22.682822 22.687445 143.060899 92.155120 15.958876 15.958953 15.958779 15.958783 15.957735 15.957752 15.957372 15.957376 15.955993 15.956570 13.056086 12.092492 12.092760 12.093412 1.311047 1.329156 1.322717 1.376049 1.321100 1.308585 1.400537 1.391775 1.210116 1.233319 0.848286 1.352791 0.846784 0.981552 0.982560 0.945304 0.952069 0.928418 0.994686 0.964914 1.097844 1.004424 1.178145 1.109824 1.129192 1.121967 1.147990 1.201255 1.178663 1.031975 1.039329 1.320346 1.414686 1.405234 1.099971 1.189271 1.094655 1.159810 0.945500 0.947224 1.390950 0.951832 1.081113 1.049701 0.893045 1.062679 0.954295 1.100549 1.139323 0.987363 1.080480 1.191614 0.936098 0.928542 0.956658 0.874050 1.061993 1.094778 1.232511 1.274742 1.381193 1.316416 1.185073 1.371267 1.217854 1.412143 1.495310 1.501169 1.257192 1.155516 1.524386 1.421531 1.391914 1.260306 1.583302 1.503777 1.318943 1.494776 1.300758 1.456084 1.376014 1.480735 1.627167 1.496650 1.598763 1.762019 1.528328 2.176847 2.135498 1.502836 1.816125 2.580348 2.449121 2.150215 2.505118 2.429816 2.419646 2.000604 1.876339 1.680856 1.968973 1.891752 2.577263 3.052436 3.055309 3.065148 3.015823 2.978033 3.064945 3.061332 3.008174 3.045572 2.570387 2.579304 2.706705 2.656223 2.679026 2.585937 2.585737 2.608604 2.681518 2.721799 2.607632 2.653827 2.565997 2.639642 2.608869 2.604096 2.542364 2.563672 2.644711 2.744955 2.722643 2.593004 2.777991 2.723846 9.679261 9.836164 9.702997 22.119899 57.414566 57.416118 57.398434 57.403989 57.400727 57.393064 57.389064 57.388037 57.371786 57.374660 369.937300 6.809013893499D+02 PT1340.700S Fri Mar 2 13:00:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si 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 1.331333 -0.812054 -0.812054 -1.036670 -1.036670 -0.320933 -0.320932 -0.343629 -0.343629 -0.708904 -0.708904 0.217750 0.217485 0.217749 0.217485 0.234111 0.231394 0.235072 0.231394 0.235071 0.234111 0.195112 0.194929 0.195112 0.194928 0.194433 0.193874 0.194433 0.193873 0.211636 0.218616 0.212113 0.211636 0.218616 0.212113 0.00000 -9.87663 -9.87663 -9.86913 -9.86913 -9.86320 -9.86319 -5.04304 -3.45348 -3.45331 -3.45324 -0.70942 -0.70594 -0.65104 -0.63689 -0.61884 -0.60174 -0.55587 -0.55044 -0.50930 -0.50784 -0.41216 -0.40922 -0.40712 -0.37136 -0.37001 -0.36429 -0.36092 -0.35270 -0.34783 -0.33612 -0.33507 -0.33438 -0.32849 -0.30526 -0.30377 -0.29688 -0.29482 -0.28422 -0.28246 -0.27247 -0.27045 -0.25046 -0.23628 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74954 1.22056 0.89661 1.08410 0.79714 0.31836 1.97467 1.97453 1.97462 0.01043 0.01045 0.01042 0.43656 0.43666 0.43651 0.13782 0.12661 0.10070 1.17424 0.81430 0.69745 0.80297 0.90759 0.89389 0.88639 0.23029 0.18716 0.20456 1.17424 0.81430 0.69744 0.80298 0.90759 0.89388 0.88640 0.23029 0.18715 0.20457 1.17418 0.81442 0.70258 0.83182 0.90882 0.91471 0.92168 0.23932 0.25704 0.26244 1.17418 0.81442 0.70258 0.83182 0.90882 0.91471 0.92168 0.23932 0.25704 0.26244 1.17432 0.81424 0.72316 0.61565 0.88141 0.88198 0.87920 0.10569 0.10300 0.14075 1.17432 0.81424 0.72316 0.61565 0.88141 0.88197 0.87920 0.10569 0.10299 0.14075 1.17432 0.81426 0.72515 0.60729 0.88232 0.88368 0.87929 0.12244 0.11609 0.13717 1.17432 0.81426 0.72515 0.60729 0.88232 0.88368 0.87929 0.12245 0.11608 0.13717 1.17427 0.81436 0.72498 0.68405 0.90582 0.89759 0.89510 0.21119 0.19584 0.19162 1.17427 0.81436 0.72498 0.68405 0.90582 0.89759 0.89511 0.21119 0.19583 0.19162 0.50669 0.27807 0.50665 0.27681 0.50669 0.27807 0.50665 0.27681 0.50353 0.26361 0.50315 0.26631 0.50343 0.26416 0.50315 0.26631 0.50343 0.26416 0.50353 0.26361 0.51394 0.29319 0.51391 0.29208 0.51394 0.29319 0.51391 0.29208 0.51377 0.29432 0.51382 0.29453 0.51377 0.29432 0.51382 0.29453 0.51084 0.28098 0.51129 0.27315 0.51084 0.28071 0.51084 0.28098 0.51129 0.27315 0.51084 0.28071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si 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 1.303706 -0.798839 -0.798840 -1.027009 -1.027008 -0.319398 -0.319399 -0.342007 -0.342006 -0.694816 -0.694816 0.215246 0.216540 0.215246 0.216540 0.232855 0.230539 0.232408 0.230539 0.232408 0.232854 0.192872 0.194019 0.192872 0.194019 0.191904 0.191652 0.191904 0.191652 0.208177 0.215561 0.208444 0.208177 0.215561 0.208444 0.00000 1.28439805e-06 -2.55316938e-02 -3.62128122e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0649 0.0000 0.0649 -81.0539 -81.7131 -81.9491 0.0000 -0.5755 0.0000 0.5181 -0.1411 -0.3770 0.0000 -0.5755 0.0000 -0.0040 -30.1195 -0.0048 -0.0017 -3.0929 -0.0015 -0.0017 -12.2090 -0.0013 -1.7644 -2867.8828 -1703.5231 -467.4926 0.0156 -31.7211 0.0167 -0.0192 -15.5785 -0.0234 -763.0752 -557.2727 -371.0187 -0.0082 -34.8470 0.0026 0 -684.2428222 4.633E-9 5.203E-6 0.3852056,-0.1048783,-0.2803273,0.000008,-0.4278493,0.0000038 C01 [X(C10H24Si1)] 0.0000013 -0.0255317 -0.0000004 @ -0.000000005 0.000001205 -0.000000003 0.000005671 0.000011935 0.000020236 -0.000005670 0.000011951 -0.000020244 0.000016088 0.000009382 -0.000001366 -0.000016085 0.000009380 0.000001380 0.000001112 0.000002321 0.000000338 -0.000001116 0.000002320 -0.000000328 0.000002792 0.000000557 -0.000001718 -0.000002788 0.000000558 0.000001709 -0.000000053 -0.000000268 -0.000000538 0.000000053 -0.000000270 0.000000532 0.000004978 0.000000024 0.000000106 -0.000002124 -0.000003274 -0.000002809 -0.000004979 0.000000028 -0.000000098 0.000002127 -0.000003274 0.000002812 -0.000004392 -0.000008503 -0.000005109 -0.000004101 -0.000000971 0.000010400 -0.000003048 -0.000006866 -0.000001332 0.000004103 -0.000000965 -0.000010385 0.000003049 -0.000006863 0.000001341 0.000004386 -0.000008490 0.000005115 -0.000002820 -0.000002378 0.000004208 -0.000001404 -0.000001105 0.000001729 0.000002821 -0.000002383 -0.000004210 0.000001405 -0.000001107 -0.000001733 0.000000944 -0.000000939 0.000003914 -0.000000011 0.000000607 0.000002798 -0.000000945 -0.000000935 -0.000003915 0.000000010 0.000000612 -0.000002803 -0.000002608 0.000000805 0.000003559 0.000000253 -0.000000097 0.000002317 -0.000000681 -0.000001850 0.000005236 0.000002608 0.000000802 -0.000003570 -0.000000252 -0.000000096 -0.000002327 0.000000681 -0.000001853 -0.000005241 148.1925 AuxInfo=1/0/N:10,11,4,5,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35SiCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000267519 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H24Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.1925 0 1 AuxInfo=1/0/N:10,11,4,5,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35SiCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2090.inp" -scrdir="/scratch/" chk=000267519-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 28 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 27.9769284 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 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 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| 0.000075 0.000023 0.019042 0.007625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.057932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.8126976150 166 372 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1925 AuxInfo=1/0/N:10,11,4,5,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35SiCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.927094 0.000000 1.927093 3.156492 0.000000 1.918778 3.131203 3.146366 0.000000 1.918779 3.146362 3.131200 3.129155 0.000000 2.937557 1.550858 3.620272 4.543178 3.632746 0.000000 2.937562 3.620295 1.550860 3.632744 4.543180 4.160471 0.000000 4.345078 2.587227 5.055078 5.715654 5.044925 1.547679 5.324816 0.000000 4.345078 5.055083 2.587224 5.044939 5.715647 5.324783 1.547678 6.425741 0.000000 5.514876 3.967653 5.942385 7.078122 5.947200 2.579512 6.258610 1.544298 7.120396 0.000000 5.514883 5.942408 3.967653 5.947214 7.078122 6.258598 2.579513 7.120428 1.544298 7.820942 0.000000 2.507894 1.110718 4.100851 3.285033 3.334000 2.187135 4.624485 2.810620 6.104528 4.253718 6.959547 0.000000 2.514816 1.110653 3.372425 3.279001 4.094242 2.186916 3.333944 2.821726 4.763128 4.260590 5.390527 1.771486 0.000000 2.507893 4.100851 1.110718 3.334017 3.285018 4.624457 2.187136 6.104516 2.810626 6.959513 4.253723 4.937218 4.370703 0.000000 2.514810 3.372405 1.110653 4.094242 3.279001 3.333897 2.186917 4.763095 2.821712 5.390476 4.260581 4.370679 3.727114 1.771487 0.000000 2.541256 3.351367 3.368783 1.106023 4.099891 4.809152 3.352947 5.837242 4.745495 7.250033 5.389572 3.600519 3.118284 3.664138 4.388255 0.000000 2.536409 4.100783 3.362390 1.106169 3.338195 5.404277 3.949846 6.682073 5.165631 7.976242 6.132037 4.302112 4.304249 3.172965 4.352280 1.787907 0.000000 2.532447 3.335353 4.110175 1.106079 3.341806 4.799653 4.648773 5.817067 6.106281 7.235129 6.972148 3.107262 3.569780 4.342248 4.958619 1.786414 1.786857 0.000000 2.536409 3.362386 4.100780 3.338195 1.106169 3.949855 5.404281 5.165617 6.682069 6.132029 7.976246 3.172945 4.352273 4.302101 4.304247 4.359598 3.633983 3.174101 0.000000 2.532446 4.110171 3.335349 3.341804 1.106078 4.648771 4.799646 6.106267 5.817059 6.972131 7.235121 4.342234 4.958620 3.107245 3.569788 4.358948 3.174099 3.650873 1.786858 0.000000 2.541258 3.368779 3.351363 4.099892 1.106024 3.352948 4.809158 4.745476 5.837231 5.389552 7.250031 3.664115 4.388259 3.600497 3.118284 4.980853 4.359599 4.358951 1.787906 1.786415 0.000000 3.107923 2.192477 3.912208 4.833816 3.158971 1.110094 4.785701 2.175664 5.898861 2.797251 6.999614 2.556021 3.106469 4.765680 3.491032 5.320389 5.583242 5.010897 3.410045 4.191088 2.638461 0.000000 3.125808 2.192336 3.158137 4.836442 3.969477 1.110503 3.564485 2.176064 4.508053 2.797286 5.448124 3.106623 2.545602 4.194722 2.664104 5.010082 5.594596 5.314330 4.540356 4.844904 3.595925 1.774902 0.000000 3.107944 3.912266 2.192479 3.158984 4.833824 4.785733 1.110094 5.898933 2.175664 6.999661 2.797254 4.765750 3.491117 2.556014 3.106470 2.638485 3.410035 4.191110 5.583256 5.010886 5.320400 5.444381 4.379531 0.000000 3.125803 3.158153 2.192337 3.969447 4.836447 3.564496 1.110504 4.508101 2.176063 5.448160 2.797289 4.194741 2.664135 3.106624 2.545611 3.595884 4.540323 4.844878 5.594599 5.314327 5.010100 4.379520 2.951381 1.774902 0.000000 4.619001 2.807563 5.681502 5.790689 5.146066 2.176698 6.046087 1.109341 7.274300 2.184180 7.986702 2.573796 3.139856 6.682223 5.503425 5.976494 6.795238 5.678844 5.026216 6.246526 4.940834 2.527291 3.088979 6.490593 5.283124 0.000000 4.631683 2.807428 5.192369 5.792970 5.680602 2.177613 5.135001 1.109272 6.201419 2.184530 6.669986 3.120598 2.585749 6.289061 5.021309 5.701899 6.804885 5.948049 5.852778 6.703728 5.513023 3.089171 2.529535 5.627992 4.177197 1.774473 0.000000 4.619009 5.681512 2.807560 5.146103 5.790680 6.046050 2.176697 7.274294 1.109341 7.986657 2.184179 6.682242 5.503467 2.573802 3.139836 4.940883 5.026254 6.246562 6.795235 5.678832 5.976472 6.490512 5.283075 2.527292 3.088979 8.072039 7.138730 0.000000 4.631671 5.192345 2.807425 5.680606 5.792958 5.134935 2.177612 6.201378 1.109273 6.669912 2.184529 6.289040 5.021311 3.120610 2.585733 5.513028 5.852790 6.703729 6.804872 5.948045 5.701882 5.627889 4.177122 3.089172 2.529534 7.138692 6.062613 1.774473 0.000000 5.657710 4.294093 5.714840 7.304900 6.201647 2.850434 5.915038 2.199076 6.566206 1.106653 7.215708 4.821333 4.483707 6.724353 5.048957 7.416531 8.143467 7.619042 6.567692 7.148095 5.588945 3.165834 2.615296 6.761715 5.100650 3.110482 2.549028 7.461956 5.998939 0.000000 6.467859 4.786175 6.955375 7.917095 6.946020 3.542826 7.156759 2.204825 8.010167 1.105736 8.579701 4.937191 4.950306 7.996806 6.446718 8.021984 8.867679 8.000414 7.042676 7.995615 6.425694 3.812215 3.815635 7.847842 6.267985 2.531194 2.535882 8.926983 7.576812 1.787072 0.000000 5.640227 4.289557 6.157329 7.297544 5.704231 2.843546 6.719605 2.198424 7.586943 1.106573 8.449718 4.481408 4.823644 7.087099 5.522570 7.626388 8.129001 7.404747 5.830760 6.709376 5.011886 2.607790 3.155515 7.493663 6.040042 2.552220 3.110342 8.357122 7.083756 1.785902 1.787245 0.000000 5.657707 5.714853 4.294091 6.201636 7.304898 5.915029 2.850431 6.566244 2.199076 7.215724 1.106654 6.724375 5.048991 4.821336 4.483703 5.588932 6.567676 7.148087 8.143466 7.619034 7.416535 6.761680 5.100619 3.165829 2.615294 7.462005 5.999014 3.110482 2.549030 6.587136 7.879486 7.946152 0.000000 6.467864 6.955386 4.786173 6.946043 7.917089 7.156726 3.542827 8.010173 2.204825 8.579667 1.105735 7.996829 6.446759 4.937199 4.950289 6.425725 7.042698 7.995639 8.867678 8.000405 8.021971 7.847771 6.267929 3.812221 3.815634 8.927003 7.576863 2.531197 2.535877 7.879435 9.333236 9.187332 1.787072 0.000000 5.640253 6.157387 4.289564 5.704264 7.297556 6.719628 2.843555 7.587017 2.198425 8.449758 1.106573 7.087173 5.522659 4.481412 4.823642 5.011932 5.830776 6.709417 8.129021 7.404743 7.626398 7.493649 6.040035 2.607803 3.155528 8.357214 7.083872 2.552217 3.110342 7.946171 9.187410 9.101570 1.785902 1.787244 0.000000 C10H24Si 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 0 148.1925 AuxInfo=1/0/N:10,11,4,5,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35SiCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s8;s9;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7840510 0.4765603 0.3407896 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= 7021 NPrTT= 33198 LenC2= 6547 LenP2D= 20679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.10D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -683.781598971557 -683.927138557913 -0.145539586355 -684.241103636666 -0.313965078753 -684.240796896189 0.000306740477 -684.242383330434 -0.001586434245 -684.242441670043 -0.000058339609 -684.242443752932 -0.000002082889 -684.242828189431 -0.000384436499 -684.242828699746 -0.000000510315 -684.242828711260 -0.000000011514 -684.242828757908 -0.000000046648 -684.242828758927 -0.000000001019 -684.242828759027 -0.000000000100 -684.242828759023 0.000000000004 -684.242828759 14 6.809012964076e+02 -3.064796137354e+03 9.688393145728e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502803. IVT= 103564 IEndB= 103564 NGot= 939524096 MDV= 843349942 LenX= 843349942 LenY= 843321945 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98409310. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.73D-15 1.00D-09 XBig12= 1.17D+02 2.98D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.73D-15 1.00D-09 XBig12= 7.93D+00 4.83D-01. 105 vectors produced by pass 2 Test12= 5.73D-15 1.00D-09 XBig12= 2.70D-02 1.61D-02. 103 vectors produced by pass 3 Test12= 5.73D-15 1.00D-09 XBig12= 2.53D-06 1.67D-04. 34 vectors produced by pass 4 Test12= 5.73D-15 1.00D-09 XBig12= 4.61D-11 6.89D-07. 3 vectors produced by pass 5 Test12= 5.73D-15 1.00D-09 XBig12= 1.36D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.867 0.000 139.386 2.500 0.000 119.193 204.883 0.000 204.610 0.936 0.000 197.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562S Fri Mar 2 13:08:37 2018 -65.42176 -9.88629 -9.88629 -9.88405 -9.88405 -9.87663 -9.87663 -9.86913 -9.86913 -9.86320 -9.86319 -5.04305 -3.45349 -3.45332 -3.45325 -0.70942 -0.70594 -0.65104 -0.63689 -0.61884 -0.60174 -0.55587 -0.55044 -0.50930 -0.50784 -0.41216 -0.40922 -0.40712 -0.37136 -0.37001 -0.36429 -0.36092 -0.35271 -0.34783 -0.33612 -0.33507 -0.33438 -0.32849 -0.30526 -0.30377 -0.29687 -0.29482 -0.28422 -0.28246 -0.27247 -0.27045 -0.25046 -0.23628 -0.22849 0.06468 0.06844 0.07234 0.08058 0.08858 0.09593 0.11259 0.12639 0.12665 0.12967 0.13199 0.14088 0.14218 0.14496 0.15502 0.16031 0.17080 0.17441 0.17805 0.17990 0.18105 0.18340 0.18519 0.19305 0.20186 0.20768 0.21279 0.21387 0.21615 0.22278 0.23625 0.23992 0.24210 0.24510 0.25788 0.26329 0.27017 0.27103 0.28181 0.28845 0.30072 0.30417 0.30431 0.32721 0.33430 0.34147 0.34577 0.35025 0.35766 0.37016 0.38036 0.41335 0.42137 0.43376 0.43380 0.46424 0.47658 0.49085 0.49112 0.50971 0.52417 0.54096 0.54708 0.58458 0.62723 0.62981 0.67424 0.73518 0.84967 0.86892 0.87540 0.88711 0.92386 0.92400 0.96717 0.97405 0.98547 0.99542 1.00951 1.02266 1.04477 1.04569 1.06800 1.08230 1.08870 1.09603 1.10051 1.10219 1.10664 1.13361 1.14048 1.15897 1.16931 1.16937 1.20371 1.20619 1.22717 1.23454 1.27812 1.29266 1.43641 1.44061 5.03284 5.07779 5.09623 5.69822 22.51427 22.53375 22.60664 22.61981 22.62161 22.62590 22.65681 22.66790 22.68282 22.68744 143.06089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si 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 1.303802 -0.798924 -0.798925 -1.027050 -1.027048 -0.319337 -0.319338 -0.342014 -0.342013 -0.694819 -0.694819 0.215255 0.216556 0.215256 0.216556 0.232857 0.230544 0.232410 0.230544 0.232410 0.232856 0.192865 0.194012 0.192866 0.194012 0.191901 0.191653 0.191901 0.191653 0.208180 0.215564 0.208444 0.208179 0.215564 0.208444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si C C C C C C C C C C 1.303802 -0.367113 -0.367113 -0.331238 -0.331238 0.067541 0.067540 0.041541 0.041542 -0.062632 -0.062632 0.00000 -3.47407055e-06 -2.54372557e-02 -3.53222580e-07 1.43866521e+02 -2.58032653e-05 1.39386204e+02 2.50041404e+00 -1.90519984e-05 1.19193056e+02 -15.0526 -9.6384 -5.2357 -0.0018 -0.0013 -0.0009 21.4339 56.0396 58.8536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2815 55.5110 58.7312 69.6886 84.1574 88.9970 97.9439 116.3905 116.8551 140.8170 175.2749 190.9635 199.3451 206.8809 216.8461 223.8772 233.7467 311.1802 319.6797 386.5146 399.1219 598.9729 661.9637 688.6262 691.3870 709.3276 709.7794 734.4200 751.0139 799.2745 799.7300 849.0708 875.5707 884.0019 888.8182 902.5701 907.5964 1014.3581 1015.1852 1019.0417 1024.1059 1064.2784 1064.9769 1086.3505 1087.1662 1191.2535 1195.2222 1199.5863 1202.1330 1265.9017 1266.0121 1286.7533 1291.0592 1291.7791 1294.6347 1296.5894 1300.2534 1341.6991 1344.0470 1386.5331 1386.6183 1437.5621 1438.8961 1448.3810 1448.7595 1454.1846 1460.5572 1464.4467 1466.9001 1474.4390 1474.6772 1474.8849 1475.8233 1486.0929 1486.6564 2952.2379 2952.6587 2957.6219 2958.2305 2968.0939 2968.8853 2970.5728 2970.6887 2976.8681 2977.6903 2990.7630 2991.3679 3010.6251 3010.6409 3030.6170 3032.6364 3066.9555 3067.4489 3069.5016 3069.5050 3076.9374 3078.7536 3080.7665 3080.7740 3.4474 1.5680 1.5198 2.3442 2.7464 3.0517 1.1707 1.8404 1.3109 1.5382 2.6846 1.9382 2.1952 2.2393 1.3958 1.2743 2.0891 3.5927 3.5906 2.7806 2.8588 3.5189 1.4380 2.1855 2.1854 1.3925 2.2102 1.1093 1.2014 1.5252 1.2620 1.4793 1.2667 1.7841 1.7537 1.4897 1.5279 2.3713 3.5552 1.3876 1.1586 2.6176 2.6206 1.8516 1.8460 1.4660 1.5118 1.5401 1.4707 1.2055 1.2024 1.1776 1.1382 1.1131 1.2447 1.3107 1.1939 1.5176 1.5166 1.2153 1.2153 1.0729 1.0770 1.0562 1.0599 1.0518 1.0497 1.0678 1.0655 1.0595 1.0451 1.0532 1.0693 1.0777 1.0795 1.0586 1.0586 1.0586 1.0586 1.0583 1.0590 1.0365 1.0373 1.0343 1.0342 1.0974 1.0975 1.1007 1.1010 1.1031 1.1031 1.1007 1.1007 1.0992 1.0992 1.0982 1.0977 1.0979 1.0974 0.0009 0.0028 0.0031 0.0067 0.0115 0.0142 0.0066 0.0147 0.0105 0.0180 0.0486 0.0416 0.0514 0.0565 0.0387 0.0376 0.0673 0.2050 0.2162 0.2448 0.2683 0.7438 0.3713 0.6106 0.6155 0.4128 0.6560 0.3525 0.3992 0.5741 0.4756 0.6283 0.5721 0.8215 0.8163 0.7150 0.7415 1.4375 2.1588 0.8490 0.7159 1.7469 1.7512 1.2875 1.2855 1.2257 1.2724 1.3057 1.2522 1.1382 1.1355 1.1488 1.1178 1.0943 1.2292 1.2983 1.1892 1.6096 1.6141 1.3765 1.3767 1.3063 1.3137 1.3054 1.3107 1.3104 1.3194 1.3492 1.3509 1.3571 1.3390 1.3498 1.3722 1.4024 1.4057 5.4361 5.4378 5.4559 5.4581 5.4929 5.4996 5.3890 5.3933 5.4002 5.4028 5.7833 5.7861 5.8782 5.8798 5.9696 5.9771 6.1001 6.1022 6.1021 6.1020 6.1262 6.1305 6.1394 6.1367 0.0010 0.0002 0.0027 0.0190 0.0019 0.0070 0.0079 0.0047 0.0284 0.0029 0.1210 0.0001 1.4590 0.6053 0.8924 0.0640 1.5478 3.1502 3.6781 0.0645 2.5417 3.1886 0.9780 0.0267 15.7069 25.1249 4.0215 9.6372 0.1202 32.0918 0.0537 21.6992 1.8053 8.2248 22.7195 92.2585 131.2135 0.0211 2.2858 22.9044 10.0876 5.7166 3.6810 26.0161 23.6919 11.8773 4.3224 3.7144 13.6264 2.1073 2.7318 36.3241 7.2491 8.0625 1.9326 2.7981 18.3039 0.0566 1.8223 16.5747 7.9357 7.9536 1.0282 0.1410 10.3673 6.1836 14.3762 1.2284 0.3493 10.2581 9.8619 7.2101 4.2112 27.9997 1.3587 0.4716 0.0043 0.1736 13.7222 6.2359 166.5722 44.3532 31.0864 25.2796 13.7700 0.0784 0.3840 2.0597 0.7721 67.0863 53.9986 90.1190 83.3284 86.7767 19.4045 1.3600 41.0778 22.1743 29.1733 14 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 0.00 -0.07 0.00 0.00 -0.07 -0.01 0.00 -0.07 0.01 0.00 -0.07 0.00 0.00 -0.07 0.00 0.09 0.01 0.01 -0.09 0.01 -0.01 0.12 0.05 0.00 -0.12 0.05 0.00 0.22 0.14 0.01 -0.22 0.14 -0.01 -0.05 -0.06 -0.07 -0.01 -0.13 0.04 0.05 -0.06 0.07 0.01 -0.13 -0.04 0.04 -0.07 -0.02 -0.04 -0.11 0.00 -0.01 -0.04 0.04 0.04 -0.11 0.00 0.01 -0.04 -0.04 -0.04 -0.07 0.02 0.09 0.07 -0.03 0.15 -0.01 0.05 -0.09 0.07 0.03 -0.15 -0.01 -0.05 0.06 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