Gaussian 09 GINC-KIMIK2077 CBGUSER 000104123 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.9745999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/rA:32ClClClClClClSiSiCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;;s9;s9;s10;s11;s12;s7s13;s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-868.inp" -scrdir="/scratch/" chk=000104123.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104123 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 35 35 35 35 35 35 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 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 3 3 3 3 3 3 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 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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 7 7 7 8 8 8 15 16 10 11 17 18 12 19 20 13 21 22 14 23 24 15 25 26 16 27 28 29 30 31 32 2.0241 2.0241 2.0241 2.0242 2.024 2.0242 1.8701 1.8701 1.5313 1.5304 1.0972 1.0971 1.5304 1.0971 1.0971 1.5317 1.0966 1.0966 1.5317 1.0966 1.0966 1.533 1.0974 1.0974 1.5329 1.0974 1.0974 1.0967 1.0969 1.0967 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 4 4 4 5 5 6 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 10 10 10 14 14 23 11 11 11 15 15 25 12 12 12 16 16 27 7 7 7 13 13 29 8 8 8 14 14 31 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 3 15 3 15 15 5 6 16 6 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 108.0147 108.0193 110.8838 108.0234 110.8911 110.886 108.014 108.0155 110.8872 108.0171 110.896 110.8879 113.4283 109.0521 108.913 109.0581 109.4204 106.7528 113.4362 109.0314 108.9314 109.0846 109.3908 106.7496 111.2216 109.5981 109.3482 109.7179 109.6501 107.217 111.2033 109.3861 109.5702 109.7651 109.6114 107.2181 111.2577 109.281 109.0761 110.1887 110.0948 106.832 111.2829 109.2854 109.0567 110.1744 110.1021 106.8275 115.379 108.5024 108.1668 108.9747 109.0194 106.4323 115.3844 108.5007 108.1654 108.9795 109.0151 106.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 179.9993 -57.4362 57.636 -60.0056 62.5589 177.6311 60.0018 -177.4337 -62.3615 179.9973 57.4241 -57.6424 -60.0031 177.4238 62.3573 60.001 -62.5722 -177.6387 -176.9591 -55.1901 60.9518 -55.2145 66.5545 -177.3036 60.9325 -177.2985 -61.1566 -178.7708 59.7327 -57.5269 59.4879 -62.0086 -179.2682 -56.945 -178.4415 64.2989 -178.7294 59.8692 -57.3975 59.5313 -61.8701 -179.1368 -56.8962 -178.2976 64.4357 178.3769 -59.7253 56.7346 -60.1966 61.7013 178.1612 57.3098 179.2077 -64.3324 -178.3374 59.7632 -56.6828 -57.1578 -179.0572 64.4968 60.3548 -61.5446 -177.9906 -178.0419 59.6458 -56.1352 60.5889 -61.7235 -177.5044 -56.9947 -179.3071 64.912 178.0533 -59.6291 56.1479 -60.5648 61.7529 177.5299 57.0091 179.3268 -64.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 12880 NPrTT= 56992 LenC2= 8721 LenP2D= 24538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.38D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00329 0.00342 0.00347 0.00349 0.00360 0.00364 0.01104 0.01163 0.03493 0.03496 0.03529 0.03541 0.03599 0.03631 0.03688 0.03694 0.04647 0.04818 0.04821 0.04827 0.04837 0.04850 0.04973 0.04984 0.08166 0.08182 0.08321 0.08344 0.08389 0.08397 0.08758 0.08857 0.09069 0.09097 0.09117 0.09194 0.12089 0.12101 0.12195 0.12210 0.12242 0.12277 0.12477 0.12528 0.15543 0.20094 0.21289 0.21582 0.21892 0.21902 0.21907 0.21928 0.21962 0.21973 0.22503 0.22652 0.25000 0.25000 0.25000 0.25002 0.25188 0.29155 0.29227 0.29270 0.29296 0.29388 0.29468 0.31086 0.31918 0.31961 0.31964 0.31971 0.31976 0.33967 0.33971 0.33978 0.33986 0.34000 0.34002 0.34004 0.34024 0.34025 0.34030 0.34049 0.34052 0.34057 0.34061 0.34199 0.37532 RFO step: Lambda=-5.11829638D-07. 1 2 3 0.00179417 0.00000319 0.00000000 0.00000124 0.00000013 0.00000013 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 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 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 4.11505 4.11955 4.11967 4.11511 4.11963 4.11954 3.56905 3.56894 2.92010 2.92021 2.09695 2.09693 2.92025 2.09689 2.09695 2.92295 2.09688 2.09694 2.92288 2.09689 2.09696 2.92761 2.09421 2.09429 2.92767 2.09428 2.09417 2.09322 2.09323 2.09326 2.09318 1.89284 1.89300 1.93474 1.88714 1.92777 1.92711 1.89289 1.89309 1.93451 1.88712 1.92771 1.92729 1.97156 1.90845 1.90736 1.90796 1.90836 1.85662 1.97123 1.90844 1.90755 1.90804 1.90841 1.85666 1.96444 1.90904 1.90934 1.91030 1.90925 1.85845 1.96471 1.90885 1.90933 1.91021 1.90927 1.85844 1.95001 1.90768 1.90659 1.91694 1.91741 1.86314 1.94983 1.90652 1.90798 1.91791 1.91643 1.86310 1.99710 1.86685 1.86600 1.93032 1.93049 1.86701 1.99727 1.86592 1.86673 1.93048 1.93024 1.86712 -3.13498 -0.99076 1.00439 -1.03649 1.10773 3.10288 1.04995 -3.08901 -1.09387 -3.13330 1.00602 -0.98916 -1.03494 3.10438 1.10921 1.05155 -1.09231 -3.08749 -3.13012 -1.00140 1.02450 -1.00128 1.12745 -3.12984 1.02448 -3.12998 -1.10408 -3.12698 1.02875 -1.00065 1.02709 -1.10037 -3.12977 -0.99895 -3.12641 1.12737 -3.12548 1.03032 -0.99895 1.02875 -1.09863 -3.12790 -0.99740 -3.12478 1.12913 -3.12982 -1.00450 1.02820 -1.00308 1.12224 -3.12824 1.02698 -3.13088 -1.09818 -3.12901 1.02855 -1.00425 -1.00240 -3.12802 1.12236 1.02762 -1.09801 -3.13081 -3.13179 1.04191 -1.02329 1.03142 -1.07806 3.13993 -1.01287 -3.12236 1.09563 -3.12662 -1.01809 1.04718 -1.00757 1.10095 -3.11695 1.03668 -3.13798 -1.07270 -0.00006 0.00001 0.00000 -0.00008 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00006 0.00003 0.00005 0.00006 0.00005 0.00004 0.00008 0.00001 0.00001 0.00009 0.00002 0.00000 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00010 -0.00009 0.00018 -0.00006 0.00004 0.00002 -0.00011 -0.00009 0.00018 -0.00006 0.00005 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00006 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00005 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00018 0.00026 0.00024 0.00016 0.00025 0.00025 -0.00023 -0.00021 0.00019 0.00006 -0.00005 -0.00014 0.00005 -0.00007 -0.00010 0.00020 -0.00020 -0.00010 0.00020 -0.00018 -0.00013 0.00023 -0.00018 -0.00007 0.00021 -0.00017 -0.00007 -0.00010 -0.00010 -0.00009 -0.00012 -0.00030 -0.00030 0.00055 -0.00042 0.00023 0.00020 -0.00028 -0.00030 0.00057 -0.00042 0.00023 0.00017 0.00011 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0.00060 -0.00043 -0.00061 -0.00033 -0.00063 -0.00081 -0.00052 -0.00052 -0.00070 -0.00042 -0.00028 -0.00003 -0.00007 -0.00032 -0.00006 -0.00003 -0.00001 0.00003 -0.00011 0.00017 0.00009 0.00021 0.00017 0.00015 0.00015 0.00014 0.00014 0.00003 0.00018 0.00014 0.00003 -0.00010 0.00015 0.00008 -0.00010 0.00017 0.00007 0.00007 0.00014 0.00008 0.00011 -0.00024 -0.00023 0.00066 -0.00025 0.00004 -0.00001 -0.00025 -0.00025 0.00067 -0.00025 0.00013 -0.00007 -0.00026 -0.00008 0.00006 -0.00005 0.00027 0.00008 -0.00033 0.00004 -0.00002 0.00007 0.00017 0.00009 -0.00035 0.00034 0.00003 -0.00008 0.00000 0.00010 -0.00028 0.00027 0.00008 0.00012 -0.00024 0.00006 -0.00012 0.00016 0.00007 -0.00017 -0.00016 0.00023 -0.00019 0.00026 -0.00003 -0.00022 -0.00007 0.00026 -0.00035 0.00046 0.00029 -0.00033 -0.00014 0.00013 -0.00028 0.00031 0.00046 -0.00029 -0.00024 0.00010 0.00085 0.00054 0.00104 0.00101 0.00070 0.00120 0.00072 0.00041 0.00091 0.00116 0.00149 0.00101 0.00137 0.00170 0.00122 0.00109 0.00142 0.00094 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-0.00119 4.11495 4.11978 4.11984 4.11495 4.11982 4.11977 3.56880 3.56876 2.92017 2.92044 2.09699 2.09700 2.92047 2.09697 2.09700 2.92329 2.09682 2.09687 2.92326 2.09684 2.09686 2.92775 2.09418 2.09431 2.92778 2.09429 2.09417 2.09319 2.09326 2.09326 2.09318 1.89230 1.89247 1.93595 1.88647 1.92805 1.92730 1.89236 1.89253 1.93575 1.88645 1.92807 1.92738 1.97140 1.90834 1.90743 1.90798 1.90844 1.85673 1.97108 1.90844 1.90750 1.90805 1.90849 1.85678 1.96397 1.90916 1.90946 1.91024 1.90928 1.85876 1.96425 1.90903 1.90940 1.91032 1.90913 1.85873 1.94980 1.90775 1.90659 1.91677 1.91755 1.86332 1.94958 1.90659 1.90794 1.91781 1.91656 1.86330 1.99665 1.86720 1.86624 1.93018 1.93025 1.86732 1.99684 1.86609 1.86720 1.93034 1.92997 1.86739 -3.13397 -0.98996 1.00582 -1.03520 1.10882 3.10460 1.05071 -3.08847 -1.09269 -3.13171 1.00796 -0.98784 -1.03297 3.10670 1.11090 1.05298 -1.09055 -3.08634 -3.12995 -1.00131 1.02471 -1.00125 1.12738 -3.12978 1.02461 -3.12994 -1.10392 -3.12752 1.02852 -1.00139 1.02677 -1.10038 -3.13028 -0.99946 -3.12661 1.12667 -3.12664 1.02920 -1.00056 1.02769 -1.09966 -3.12941 -0.99867 -3.12602 1.12741 -3.13163 -1.00661 1.02635 -1.00509 1.11993 -3.13029 1.02532 -3.13284 -1.09988 -3.12898 1.02882 -1.00423 -1.00237 -3.12776 1.12238 1.02797 -1.09742 -3.13047 -3.13015 1.04351 -1.02183 1.03322 -1.07630 3.14154 -1.01128 -3.12080 1.09704 -3.12780 -1.01948 1.04588 -1.00889 1.09943 -3.11839 1.03561 -3.13925 -1.07389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000035 0.007617 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.765959e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 7 7 7 8 8 8 15 16 10 11 17 18 12 19 20 13 21 22 14 23 24 15 25 26 16 27 28 29 30 31 32 2.1776 2.18 2.18 2.1776 2.18 2.18 1.8887 1.8886 1.5452 1.5453 1.1097 1.1096 1.5453 1.1096 1.1097 1.5468 1.1096 1.1097 1.5467 1.1096 1.1097 1.5492 1.1082 1.1083 1.5493 1.1082 1.1082 1.1077 1.1077 1.1077 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 3 4 4 4 5 5 6 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 10 10 10 14 14 23 11 11 11 15 15 25 12 12 12 16 16 27 7 7 7 13 13 29 8 8 8 14 14 31 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 3 15 3 15 15 5 6 16 6 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 108.4517 108.4611 110.8525 108.125 110.4533 110.4154 108.4545 108.466 110.8394 108.124 110.4498 110.4256 112.9619 109.3461 109.2839 109.318 109.3407 106.3767 112.9433 109.3455 109.2947 109.3225 109.3437 106.3786 112.5539 109.3802 109.3974 109.4523 109.3919 106.4811 112.5696 109.369 109.3963 109.4467 109.3934 106.4809 111.7275 109.3019 109.2393 109.8324 109.8593 106.75 111.7169 109.2356 109.3194 109.8879 109.8032 106.748 114.4256 106.9627 106.9137 110.5992 110.6092 106.9718 114.4353 106.9096 106.9555 110.6086 110.5946 106.9782 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 -179.6211 -56.7661 57.5472 -59.3865 63.4685 177.7819 60.1575 -176.9875 -62.6742 -179.5248 57.6408 -56.6745 -59.2975 177.8681 63.5528 60.2494 -62.585 -176.9003 -179.3429 -57.3761 58.6995 -57.3689 64.598 -179.3265 58.6985 -179.3346 -63.2591 -179.1625 58.9432 -57.3329 58.8477 -63.0467 -179.3227 -57.2359 -179.1302 64.5937 -179.0769 59.0332 -57.2356 58.9433 -62.9466 -179.2155 -57.1469 -179.0368 64.6944 -179.3255 -57.5537 58.9116 -57.4721 64.2998 -179.2349 58.8418 -179.3864 -62.9211 -179.2791 58.9316 -57.5392 -57.4332 -179.2225 64.3067 58.878 -62.9113 -179.3821 -179.4381 59.6971 -58.6299 59.0963 -61.7684 179.9045 -58.0334 -178.8981 62.7748 -179.1419 -58.3325 59.9993 -57.7293 63.0801 -178.5882 59.3976 -179.793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.9745999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/rA:32ClClClClClClSiSiCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;;s9;s9;s10;s11;s12;s7s13;s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275374 0.000000 3.275518 3.275537 0.000000 15.342491 13.976295 13.944284 0.000000 13.916627 12.871055 13.195524 3.275387 0.000000 13.991922 13.308445 12.813517 3.275569 3.275453 0.000000 2.024144 2.024063 2.024123 13.690633 12.521750 12.576884 0.000000 13.687775 12.583656 12.519597 2.024213 2.024030 2.024214 12.148216 0.000000 7.084194 5.949639 5.900189 8.288810 7.317387 7.365416 5.407366 6.762462 0.000000 8.287112 7.378373 7.302831 7.084204 5.899747 5.949203 6.761485 5.407043 1.531277 0.000000 5.730284 5.075684 5.043971 9.621013 8.318455 8.405902 4.250277 7.964334 1.530384 2.559374 0.000000 9.622309 8.390777 8.337767 5.730710 5.044417 5.075663 7.965935 4.250482 2.559495 1.530391 3.928768 0.000000 4.613850 3.664852 3.664720 10.813076 9.706090 9.775480 2.881818 9.272645 2.526883 3.908954 1.531686 5.085976 0.000000 10.811536 9.782535 9.698626 4.613931 3.664984 3.664872 9.272004 2.881829 3.908804 2.526582 5.085554 1.531651 6.401760 0.000000 3.208333 3.208407 3.208358 12.134319 10.790027 10.875218 1.870142 10.493833 3.889485 5.088194 2.529550 6.416216 1.532958 7.614685 0.000000 12.134946 10.862436 10.809691 3.208440 3.208456 3.208455 10.495776 1.870121 5.089075 3.889461 6.415698 2.529847 7.615610 1.532890 8.927061 0.000000 7.290487 5.678466 6.126067 8.309754 7.393930 7.803024 5.523192 6.925364 1.097170 2.155327 2.154621 2.761540 2.753027 4.192167 4.182246 5.186551 0.000000 7.244133 6.110878 5.577150 8.375621 7.796630 7.449829 5.474303 6.966926 1.097103 2.153487 2.159220 2.803670 2.738280 4.204660 4.157840 5.233855 1.761061 0.000000 8.337642 7.479799 7.766021 7.253426 5.592470 6.139589 6.948047 5.490172 2.155013 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4.238479 2.540132 3.095381 0.000000 8.528894 7.921104 7.492995 7.480256 6.196577 5.697121 7.003409 5.557102 2.179977 1.109658 2.810173 2.180681 4.243992 2.792195 5.260750 4.237209 3.095518 2.529373 1.776803 0.000000 5.961772 5.270950 5.822109 9.983654 8.248408 8.644482 4.570810 8.122237 2.181109 2.813439 1.109622 4.248543 2.183314 5.275484 2.783101 6.669505 2.529773 3.096238 2.580260 3.149769 0.000000 5.972979 5.826253 5.245001 9.981629 8.584815 8.237947 4.570331 8.103510 2.181354 2.801057 1.109652 4.247312 2.182555 5.259964 2.793138 6.666720 3.096235 2.540856 3.113749 2.577202 1.777983 0.000000 9.983113 8.244010 8.641867 5.961311 5.276490 5.821663 8.120327 4.571982 2.813645 2.180983 4.248632 1.109625 5.274923 2.183211 6.669342 2.782485 2.580338 3.150250 2.529002 3.096178 4.433624 4.784057 0.000000 9.981064 8.583509 8.237938 5.971927 5.826466 5.239372 8.102805 4.568564 2.799949 2.181364 4.246593 1.109662 5.258703 2.182548 6.665727 2.793239 3.112053 2.575705 3.096255 2.541597 4.783341 4.448834 1.777991 0.000000 5.068056 3.220862 4.095870 11.074146 9.947821 10.223729 3.086408 9.510148 2.794264 4.242025 2.180318 5.258963 1.108210 6.670215 2.189337 7.781797 2.569560 3.105090 4.445231 4.777033 2.539642 3.095836 5.149896 5.422568 0.000000 5.068102 4.066441 3.221853 11.082904 10.233580 9.887788 3.077638 9.502095 2.804046 4.239402 2.179539 5.267891 1.108253 6.665270 2.189715 7.789389 3.141509 2.566765 4.777119 4.422989 3.095814 2.528525 5.466367 5.142463 1.778838 0.000000 11.084830 10.231467 9.892199 5.067758 4.060589 3.221668 9.503381 3.075661 4.239101 2.804420 5.268384 2.179453 6.665422 1.108247 7.790227 2.190107 4.777044 4.421470 3.143275 2.566589 5.466966 5.143782 3.095697 2.528394 7.017329 6.773969 0.000000 11.076216 9.943322 10.225989 5.068441 3.221986 4.102196 9.510567 3.088760 4.242794 2.794694 5.260248 2.180496 6.671091 1.108189 7.783479 2.188973 4.446639 4.776957 2.571057 3.104335 5.151310 5.424535 2.539822 3.095971 6.803690 7.018014 1.778794 0.000000 3.438357 3.493348 4.295875 12.519987 10.811820 11.119629 2.452489 10.687196 4.254844 5.285133 2.818521 6.685737 2.198770 7.818483 1.107687 9.184853 4.440067 4.789332 5.162058 5.476817 2.581809 3.151017 6.803938 7.037667 2.549139 3.111901 7.950732 7.733090 0.000000 3.444745 4.296282 3.484038 12.520919 11.065736 10.801560 2.451793 10.671682 4.256355 5.274917 2.810210 6.686476 2.198899 7.806068 1.107689 9.184443 4.791521 4.456206 5.441189 5.160706 3.121188 2.583510 7.041915 6.819178 3.111772 2.556300 7.727274 7.913218 1.780521 0.000000 12.518632 11.059610 10.799115 3.445192 4.296238 3.483274 10.668309 2.451694 5.271596 4.254941 6.684225 2.807662 7.802446 2.198934 9.181750 1.107707 5.436430 5.156716 4.790638 4.456515 7.039837 6.818717 3.116677 2.581018 7.907940 7.723461 2.558761 3.111519 9.462159 9.302635 0.000000 12.521405 10.808998 11.120687 3.437041 3.493941 4.295805 10.687589 2.452319 5.287172 4.256062 6.687434 2.820652 7.819962 2.198723 9.186499 1.107664 5.164050 5.479521 4.440017 4.790331 6.804884 7.040097 2.583719 3.154946 7.733599 7.952673 3.112079 2.546635 9.288866 9.466366 1.780590 0.000000 0.5792638 0.0379092 0.0378396 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= 212 212 212 212 213 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 56992 LenC2= 8591 LenP2D= 24181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.45D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 211 211 211 211 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -3652.28138121525 -3651.29289030313 0.988490912118 -3652.65948530400 -1.366595000870 -3652.70647887584 -0.046993571842 -3652.71607377616 -0.009594900321 -3652.71648097809 -0.000407201931 -3652.71655988987 -0.000078911780 -3652.71656090791 -0.000001018037 -3652.71691156116 -0.000350653246 -3652.71691239810 -0.000000836949 -3652.71691238896 0.000000009150 -3652.71691241430 -0.000000025343 -3652.71691241461 -0.000000000314 -3652.71691241462 -0.000000000007 -3652.71691241 14 3.643001925840e+03 -1.258450899141e+04 3.328245463053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17525737e-04 -4.01747120e-03 3.65742937e-02 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 17 17 17 17 17 17 14 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041453463 0.042136589 0.000444162 0.006084206 -0.035554344 0.047603900 0.003979675 -0.032283125 -0.049958970 -0.041503562 -0.041930113 0.002881961 -0.004038595 0.036341126 0.047178448 -0.005878942 0.031461696 -0.050318859 -0.046048657 0.024087057 0.002098476 0.045959428 -0.024261995 -0.000084949 -0.003085441 0.002164962 0.000859487 0.003073555 -0.002215875 0.000325214 -0.001193380 -0.006141051 -0.000802158 0.001211775 0.006110860 -0.000995337 0.001013812 0.001542049 -0.000362427 -0.000979560 -0.001364830 0.000730441 0.000209541 -0.000865063 0.000188648 -0.000258388 0.000749671 -0.000149641 0.000489098 -0.005579177 0.005936330 0.001231149 -0.005226159 -0.005971701 -0.000807646 0.005623071 0.005842720 -0.000923266 0.005199280 -0.006099260 -0.000407952 0.005241605 0.006029751 0.000051520 0.005695416 -0.005882740 0.000006647 -0.005062724 0.006226387 0.000358037 -0.005875187 -0.005685317 0.000312964 -0.004578552 0.005361873 0.000131605 -0.004525282 -0.005635824 -0.000259309 0.004077771 -0.005711652 -0.000205086 0.004993213 0.005239702 0.002073271 0.004505391 0.005877031 0.001574791 0.004698980 -0.005704286 -0.002023492 -0.004947494 -0.005526476 -0.001601261 -0.004217765 0.006065067 0.050318859 0.016988999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3652.76643725848 -3652.76645469457 -0.000017436093 -3652.76645368859 0.000001005988 -3652.76645576716 -0.000002078572 -3652.76645577687 -0.000000009715 -3652.76645577942 -0.000000002547 -3652.76645577948 -0.000000000058 -3652.76645577950 -0.000000000019 -3652.76645578 8 3.641204960234e+03 -1.244495790849e+04 3.259592090295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 -100.722018 -100.722012 -100.721909 -100.721889 -100.721888 -100.721876 -65.584681 -65.584677 -9.939230 -9.939222 -9.928098 -9.928095 -9.915460 -9.915457 -9.910626 -9.910542 -9.201223 -9.201218 -9.201132 -9.201118 -9.201101 -9.201095 -7.024793 -7.024788 -7.024663 -7.024644 -7.024641 -7.024630 -7.014291 -7.014286 -7.014187 -7.014166 -7.014165 -7.014152 -7.014114 -7.014108 -7.014072 -7.014053 -7.014050 -7.014039 -5.201608 -5.201603 -3.613694 -3.613690 -3.613626 -3.613623 -3.609133 -3.609129 -0.796815 -0.796782 -0.764911 -0.764827 -0.764606 -0.764603 -0.760174 -0.746388 -0.712492 -0.668288 -0.618125 -0.572245 -0.544600 -0.538884 -0.494941 -0.494647 -0.460356 -0.451639 -0.424966 -0.412033 -0.409944 -0.397274 -0.395801 -0.389739 -0.381507 -0.379500 -0.371276 -0.368021 -0.350654 -0.348978 -0.343154 -0.325191 -0.322303 -0.313020 -0.312883 -0.311090 -0.310541 -0.310055 -0.305969 -0.305528 -0.298862 -0.297204 -0.297058 -0.296292 -0.295831 -0.294813 -0.288518 -0.288500 -0.279954 -0.105029 -0.104552 -0.039440 -0.038489 -0.035954 -0.035906 0.027256 0.027395 0.058924 0.063909 0.087020 0.088552 0.094689 0.100532 0.108739 0.119940 0.128081 0.138486 0.139321 0.141251 0.143310 0.151857 0.162563 0.170977 0.175566 0.181393 0.183122 0.195636 0.207875 0.214339 0.228473 0.232570 0.264043 0.266802 0.268220 0.278411 0.282153 0.283871 0.286053 0.287345 0.305834 0.310685 0.326766 0.327009 0.329595 0.339083 0.356165 0.357582 0.373468 0.382566 0.403223 0.413871 0.425609 0.442108 0.443449 0.459218 0.478862 0.487420 0.501708 0.505017 0.532472 0.569631 0.578573 0.580256 0.582718 0.588199 0.612142 0.637641 0.657695 0.672045 0.673937 0.678749 0.685101 0.685235 0.707835 0.724868 0.726551 0.728945 0.729700 0.730363 0.739536 0.793788 0.798584 0.805970 0.813422 0.832535 0.848310 0.877424 0.907098 0.932910 0.946107 0.954521 0.970716 0.981461 0.994601 1.009867 1.016110 1.032179 1.085689 1.104379 1.107740 1.134761 1.147377 1.150000 1.156470 1.158189 1.199336 1.250929 1.291404 1.397444 1.507297 4.674877 4.676327 4.686729 4.687042 4.780516 4.780647 5.348171 5.356431 5.842576 5.842604 5.852927 5.853250 5.878194 5.878207 5.884082 5.884115 5.884433 5.884512 5.888783 5.888844 5.896522 5.896634 5.918777 5.918801 5.924022 5.924268 8.608973 8.610418 8.622843 8.624528 8.717828 8.717843 22.467599 22.521599 22.560264 22.587345 22.610899 22.637955 22.657981 22.665426 142.672606 142.685709 217.475599 217.477094 217.487570 217.489477 217.603202 217.603242 137.016915 137.016915 137.016922 137.016916 137.016929 137.016923 92.155565 92.155566 15.956083 15.956147 15.958279 15.958489 15.957901 15.958067 15.958674 15.957349 21.397546 21.397548 21.397519 21.397541 21.397469 21.397490 20.480749 20.480749 20.480778 20.480767 20.480792 20.480780 20.496159 20.496159 20.496152 20.496153 20.496152 20.496154 20.496351 20.496350 20.496256 20.496238 20.496272 20.496256 13.063936 13.063950 12.101907 12.101906 12.102511 12.102511 12.105088 12.105084 2.718456 2.724953 3.135110 3.182534 3.191013 3.191074 1.432566 1.435357 1.437679 1.475366 1.515608 1.472353 1.294281 1.178355 2.217117 2.143579 0.840591 0.902986 1.007907 1.251010 1.353409 1.414362 1.662642 1.509434 1.982020 2.039428 1.770807 1.690408 1.634067 1.213398 1.340494 1.178061 1.314287 1.920198 1.918837 2.202796 2.236970 2.181315 1.283305 1.453657 1.436850 2.353469 2.367319 2.339004 1.990069 2.170820 2.476858 2.476462 1.898927 3.128745 3.121874 2.235332 2.235085 2.212626 2.214124 1.572297 1.529694 0.926423 1.070588 1.243727 1.149841 1.096004 1.152732 1.190452 1.201371 1.010595 1.208850 1.113921 1.176470 1.522554 1.307873 1.226301 1.142185 1.214860 1.287085 1.277619 1.404265 1.629847 1.647623 1.437347 1.510601 1.303938 1.953820 1.246542 1.435635 1.727206 1.036885 1.467046 2.127915 1.857554 1.950209 1.981794 2.153549 1.959802 1.544122 1.773281 2.011035 1.965812 1.457496 2.340471 2.597493 2.277182 1.729396 2.169707 2.701308 2.820590 1.895672 2.394120 1.468470 2.425311 3.012937 3.265452 3.293951 3.175158 3.044957 3.027425 2.707282 2.715424 3.245184 3.231254 3.178910 3.375314 3.378097 3.016383 3.142572 3.193558 3.254153 3.214756 3.173105 3.142563 2.660574 3.518737 3.504839 3.312157 3.275648 3.027079 3.147991 3.102547 3.206290 3.234210 2.386677 3.196482 3.276162 3.094474 3.236460 2.475133 3.126677 2.611604 2.734825 2.724545 2.632706 2.567285 2.628605 2.647525 2.642823 2.702316 2.890307 2.762824 2.792802 2.821616 9.713833 9.713297 9.748846 9.749277 10.380052 10.339430 21.191313 21.236030 16.518782 16.518922 16.515290 16.515516 16.513955 16.513963 16.510168 16.509992 16.511960 16.512197 16.577364 16.574817 16.717615 16.710910 16.487396 16.487674 16.483648 16.485780 34.736453 34.736869 34.727359 34.728202 34.798412 34.798465 57.416902 57.416101 57.411705 57.403036 57.393386 57.383364 57.377226 57.371021 369.688381 369.702919 561.684326 561.685949 561.697416 561.699507 561.824371 561.824412 3.641204960234D+03 PT1706.400S 2017-07-29T00:08:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C H H H H H H H H H H H H H H H H -0.207236 -0.208985 -0.208747 -0.207273 -0.208750 -0.208982 0.735424 0.735461 -0.396286 -0.396449 -0.377312 -0.377535 -0.316275 -0.316198 -0.832126 -0.832203 0.201474 0.203174 0.201772 0.203001 0.204779 0.201631 0.202522 0.204040 0.223114 0.220476 0.223470 0.220128 0.278654 0.278274 0.278697 0.278264 0.00000 -100.72188 -65.58468 -65.58468 -9.93923 -9.93922 -9.92810 -9.92809 -9.91546 -9.91546 -9.91063 -9.91054 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74385 1.22400 0.97448 1.01196 1.07719 0.96134 1.79354 1.79320 1.80055 0.22827 0.22839 0.22764 0.80143 0.79641 0.89264 0.86922 0.85682 0.95721 0.74385 1.22401 0.97443 1.01203 1.07707 0.95838 1.80068 1.79551 1.79114 0.22782 0.22812 0.22848 0.89220 0.82695 0.77055 0.97457 0.89016 0.82438 0.74385 1.22401 0.97443 1.01203 1.07710 0.95832 1.80069 1.79638 1.79025 0.22781 0.22806 0.22854 0.89235 0.83812 0.75926 0.97451 0.90321 0.81118 0.74385 1.22400 0.97448 1.01196 1.07719 0.96134 1.79355 1.79320 1.80054 0.22827 0.22839 0.22764 0.80164 0.79635 0.89249 0.86946 0.85672 0.95710 0.74385 1.22401 0.97443 1.01203 1.07706 0.95838 1.80067 1.79517 1.79148 0.22782 0.22814 0.22846 0.89205 0.82265 0.77498 0.97448 0.88515 0.82955 0.74385 1.22401 0.97443 1.01203 1.07710 0.95832 1.80070 1.79670 1.78993 0.22781 0.22803 0.22856 0.89245 0.84217 0.75513 0.97456 0.90788 0.80638 0.74973 1.22030 0.89857 1.08226 0.89862 0.41209 1.97602 1.97137 1.96987 0.00835 0.01008 0.01068 0.46468 0.41210 0.39458 0.25356 0.22844 0.22865 0.74973 1.22030 0.89857 1.08226 0.89862 0.41207 1.97603 1.97136 1.96988 0.00835 0.01008 0.01067 0.46472 0.41200 0.39464 0.25360 0.22837 0.22864 1.17430 0.81422 0.72325 0.62422 0.85529 0.87874 0.91980 0.05169 0.13756 0.20649 1.17430 0.81422 0.72325 0.62424 0.85529 0.87876 0.91980 0.05174 0.13754 0.20663 1.17431 0.81420 0.72387 0.62501 0.85017 0.88040 0.92063 0.03984 0.13715 0.19923 1.17431 0.81420 0.72388 0.62499 0.85018 0.88042 0.92060 0.03980 0.13721 0.19908 1.17430 0.81424 0.72245 0.62573 0.83501 0.88121 0.93569 0.02887 0.12039 0.16865 1.17430 0.81424 0.72245 0.62574 0.83505 0.88123 0.93565 0.02895 0.12036 0.16871 1.17425 0.81426 0.70645 0.79433 0.86076 0.90121 0.93156 0.12703 0.20092 0.33312 1.17425 0.81426 0.70646 0.79430 0.86078 0.90127 0.93149 0.12707 0.20112 0.33287 0.51333 0.28744 0.51332 0.28758 0.51333 0.28737 0.51331 0.28759 0.51304 0.28817 0.51303 0.28796 0.51304 0.28817 0.51303 0.28799 0.51138 0.26757 0.51139 0.26785 0.51140 0.26793 0.51139 0.26744 0.50236 0.21196 0.50234 0.21194 0.50233 0.21195 0.50237 0.21195 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 Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C H H H H H H H H H H H H H H H H -0.238135 -0.240317 -0.240089 -0.238151 -0.240364 -0.240037 0.810062 0.810094 -0.385578 -0.385762 -0.364817 -0.364672 -0.306547 -0.306679 -0.843887 -0.843869 0.199233 0.199097 0.199298 0.199096 0.198794 0.199010 0.198783 0.198985 0.221049 0.220760 0.220674 0.221175 0.285676 0.285722 0.285722 0.285676 0.00000 3.43781541e-04 2.40193817e-03 6.43019232e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 0.0061 0.1634 0.1636 -235.3273 -160.0094 -161.1413 12.4908 -0.3306 0.0068 -49.8347 25.4833 24.3514 12.4908 -0.3306 0.0068 0.1826 1.1931 8.7473 0.0199 0.7314 6.4136 0.0348 0.4517 1.5567 0.4743 -36079.1438 -1174.2709 -1184.8247 237.1488 -46.3765 150.6579 0.4298 -39.1545 0.2325 -5558.4854 -5596.3787 -383.4369 -0.7346 -10.8377 109.6464 0 -3652.7664558 2.764E-9 4.669E-5 -37.0508433,18.9462011,18.1046423,9.2865841,-0.2457675,0.0050653 C01 [X(C8H16Cl6Si2)] 0.0003438 0.0024019 0.0643019 @ 0.000002997 -0.000109308 0.000003524 0.000021556 -0.000036240 -0.000005188 0.000021819 -0.000018275 0.000008983 0.000004772 0.000119238 0.000004791 -0.000022484 0.000035473 -0.000019153 -0.000022602 0.000018699 -0.000006835 -0.000068641 0.000136366 -0.000005477 0.000052573 -0.000143159 0.000028181 -0.000015998 -0.000079223 -0.000005643 0.000014435 0.000075884 -0.000000572 -0.000056221 0.000149926 -0.000014780 0.000066866 -0.000150853 0.000025454 0.000028359 -0.000112564 -0.000003813 -0.000044800 0.000114567 0.000024606 0.000083642 0.000005321 0.000025816 -0.000075042 -0.000006448 -0.000009442 -0.000005918 -0.000020118 0.000027622 0.000000328 -0.000029716 -0.000036181 -0.000002699 0.000032153 0.000032768 0.000007854 0.000018815 -0.000035767 0.000011559 -0.000003569 0.000018431 0.000012673 0.000001503 -0.000006525 -0.000005026 -0.000011818 0.000011828 -0.000019739 0.000013324 -0.000007970 0.000015680 0.000001841 0.000031742 -0.000002903 -0.000027635 -0.000015935 -0.000013087 0.000007300 -0.000034957 0.000004804 0.000020314 0.000018691 -0.000016827 -0.000005983 0.000015328 -0.000029689 -0.000010084 -0.000043117 0.000020764 0.000026937 -0.000041229 0.000030992 -0.000012670 0.000014818 364.9745999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/rA:32ClClClClClClSiSiCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;;s9;s9;s10;s11;s12;s7s13;s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000104123 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H16Cl6Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.9745999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/rA:32ClClClClClClSiSiCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;;s9;s9;s10;s11;s12;s7s13;s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-787.inp" -scrdir="/scratch/" chk=000104123-Freq.chk nprocshared=4 mem=3GB #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 000104123 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 35 35 35 35 35 35 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 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 3 3 3 3 3 3 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 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| 0.000151 0.000044 0.121622 0.030545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.794179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.3943332210 256 544 256 97 97 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 32 32 32 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 0 364.9745999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/rA:32ClClClClClClSiSiCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;;s9;s9;s10;s11;s12;s7s13;s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535413 0.000000 3.535672 3.530111 0.000000 15.735963 14.195267 14.207077 0.000000 14.199881 13.024245 13.445497 3.535535 0.000000 14.208502 13.442169 12.923541 3.535752 3.530071 0.000000 2.177592 2.179971 2.180034 13.939238 12.695446 12.673806 0.000000 13.940757 12.692412 12.674278 2.177623 2.180014 2.179969 12.267751 0.000000 7.287064 6.012841 6.023943 8.479238 7.447520 7.434407 5.467079 6.822975 0.000000 8.480091 7.444586 7.436635 7.286955 6.014024 6.024281 6.823134 5.467447 1.545249 0.000000 5.906995 5.159036 5.154454 9.836247 8.461039 8.468391 4.288296 8.043680 1.545308 2.576605 0.000000 9.836405 8.458079 8.468583 5.906489 5.160807 5.152933 8.043030 4.288187 2.576345 1.545328 3.957827 0.000000 4.773967 3.749444 3.757404 11.048720 9.876635 9.859150 2.896027 9.376881 2.571767 3.955325 1.546758 5.148100 0.000000 11.049903 9.873200 9.861068 4.773872 3.748514 3.758863 9.376991 2.896158 3.955266 2.571986 5.148579 1.546719 6.490706 0.000000 3.352148 3.346159 3.345450 12.383906 10.952938 10.957680 1.888659 10.605917 3.946585 5.139156 2.562563 6.485043 1.549226 7.711108 0.000000 12.384206 10.948961 10.957798 3.351866 3.346078 3.345554 10.605067 1.888600 5.138726 3.946647 6.485110 2.562397 7.710453 1.549259 9.032197 0.000000 7.480631 5.699041 6.248834 8.517596 7.538554 7.915023 5.571641 7.007949 1.109657 2.180642 2.180330 2.800175 2.804951 4.246934 4.237961 5.251107 0.000000 7.480747 6.199790 5.698216 8.526757 7.921844 7.486442 5.558393 7.001102 1.109649 2.179831 2.180619 2.809655 2.792549 4.243104 4.237156 5.259708 1.776798 0.000000 8.518323 7.532245 7.916267 7.481704 5.702764 6.254096 7.006991 5.574396 2.180613 1.109626 2.800553 2.180383 4.246760 2.806061 5.251702 4.238479 2.540131 3.095381 0.000000 8.528893 7.921103 7.492994 7.480257 6.196578 5.697122 7.003409 5.557103 2.179977 1.109658 2.810173 2.180682 4.243992 2.792195 5.260750 4.237210 3.095518 2.529373 1.776803 0.000000 5.961772 5.270950 5.822108 9.983655 8.248408 8.644482 4.570810 8.122237 2.181109 2.813439 1.109622 4.248544 2.183315 5.275485 2.783101 6.669506 2.529773 3.096238 2.580261 3.149770 0.000000 5.972980 5.826253 5.245001 9.981629 8.584815 8.237947 4.570331 8.103510 2.181352 2.801057 1.109651 4.247312 2.182555 5.259963 2.793139 6.666720 3.096235 2.540856 3.113748 2.577201 1.777983 0.000000 9.983112 8.244009 8.641866 5.961311 5.276490 5.821663 8.120327 4.571983 2.813645 2.180983 4.248632 1.109624 5.274923 2.183211 6.669341 2.782486 2.580338 3.150250 2.529001 3.096178 4.433624 4.784056 0.000000 9.981064 8.583509 8.237939 5.971927 5.826466 5.239372 8.102805 4.568564 2.799949 2.181364 4.246594 1.109661 5.258703 2.182547 6.665727 2.793239 3.112053 2.575706 3.096254 2.541597 4.783341 4.448834 1.777990 0.000000 5.068056 3.220861 4.095869 11.074147 9.947822 10.223729 3.086408 9.510149 2.794264 4.242026 2.180319 5.258963 1.108210 6.670215 2.189336 7.781797 2.569560 3.105090 4.445232 4.777033 2.539642 3.095836 5.149896 5.422568 0.000000 5.068102 4.066441 3.221853 11.082905 10.233579 9.887788 3.077639 9.502095 2.804045 4.239402 2.179539 5.267891 1.108253 6.665270 2.189715 7.789390 3.141509 2.566764 4.777118 4.422988 3.095814 2.528525 5.466367 5.142464 1.778838 0.000000 11.084830 10.231467 9.892199 5.067758 4.060588 3.221668 9.503382 3.075661 4.239101 2.804420 5.268384 2.179453 6.665423 1.108247 7.790228 2.190107 4.777044 4.421470 3.143274 2.566590 5.466967 5.143782 3.095697 2.528393 7.017329 6.773969 0.000000 11.076216 9.943322 10.225988 5.068442 3.221986 4.102196 9.510567 3.088760 4.242794 2.794693 5.260248 2.180495 6.671091 1.108189 7.783479 2.188973 4.446639 4.776958 2.571057 3.104335 5.151310 5.424534 2.539823 3.095970 6.803690 7.018013 1.778793 0.000000 3.438358 3.493348 4.295875 12.519988 10.811820 11.119629 2.452489 10.687196 4.254843 5.285134 2.818521 6.685737 2.198770 7.818483 1.107687 9.184853 4.440067 4.789332 5.162058 5.476817 2.581809 3.151017 6.803937 7.037667 2.549139 3.111901 7.950732 7.733090 0.000000 3.444745 4.296282 3.484038 12.520919 11.065735 10.801560 2.451793 10.671682 4.256354 5.274917 2.810209 6.686476 2.198898 7.806067 1.107690 9.184443 4.791521 4.456206 5.441188 5.160705 3.121187 2.583510 7.041914 6.819178 3.111772 2.556299 7.727273 7.913218 1.780521 0.000000 12.518631 11.059609 10.799114 3.445192 4.296238 3.483274 10.668309 2.451695 5.271596 4.254941 6.684225 2.807662 7.802446 2.198934 9.181749 1.107707 5.436430 5.156716 4.790637 4.456515 7.039837 6.818716 3.116677 2.581018 7.907940 7.723461 2.558760 3.111519 9.462159 9.302634 0.000000 12.521405 10.808997 11.120687 3.437041 3.493941 4.295806 10.687590 2.452319 5.287173 4.256062 6.687434 2.820652 7.819962 2.198723 9.186498 1.107664 5.164051 5.479522 4.440016 4.790332 6.804884 7.040097 2.583720 3.154946 7.733599 7.952673 3.112079 2.546635 9.288866 9.466365 1.780591 0.000000 C8H16Cl6Si2 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 0 364.9745999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/rA:32ClClClClClClSiSiCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;;s9;s9;s10;s11;s12;s7s13;s8s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5792636 0.0379092 0.0378396 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= 12880 NPrTT= 56992 LenC2= 8591 LenP2D= 24181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.45D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 211 211 211 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -3652.33890914031 -3652.03836746734 0.300541672965 -3652.71961357546 -0.681246108121 -3652.74014947475 -0.020535899288 -3652.76539188562 -0.025242410868 -3652.76580387958 -0.000411993959 -3652.76591478802 -0.000110908444 -3652.76591899331 -0.000004205285 -3652.76642929846 -0.000510305152 -3652.76643004417 -0.000000745705 -3652.76643000252 0.000000041645 -3652.76643022555 -0.000000223030 -3652.76643022784 -0.000000002286 -3652.76643022785 -0.000000000016 -3652.76643022787 -0.000000000015 -3652.76643023 15 3.641204966437e+03 -1.244495773993e+04 3.259592010046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.56D-14 1.01D-09 XBig12= 2.44D+02 5.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.56D-14 1.01D-09 XBig12= 3.31D+01 1.05D+00. 96 vectors produced by pass 2 Test12= 1.56D-14 1.01D-09 XBig12= 2.16D-01 7.99D-02. 96 vectors produced by pass 3 Test12= 1.56D-14 1.01D-09 XBig12= 3.86D-04 2.30D-03. 65 vectors produced by pass 4 Test12= 1.56D-14 1.01D-09 XBig12= 4.34D-08 2.55D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.01D-09 XBig12= 7.34D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.01D-09 XBig12= 2.66D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.196 0.103 170.503 15.087 0.014 170.139 294.406 0.232 329.772 35.118 -0.091 315.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1808.100S 2017-07-29T00:16:15.000+02:00 -100.72202 -100.72201 -100.72191 -100.72189 -100.72189 -100.72188 -65.58468 -65.58468 -9.93923 -9.93922 -9.92810 -9.92809 -9.91546 -9.91546 -9.91063 -9.91054 -9.20122 -9.20122 -9.20113 -9.20112 -9.20110 -9.20110 -7.02479 -7.02479 -7.02466 -7.02464 -7.02464 -7.02463 -7.01429 -7.01428 -7.01419 -7.01417 -7.01417 -7.01415 -7.01411 -7.01411 -7.01407 -7.01405 -7.01405 -7.01404 -5.20161 -5.20160 -3.61369 -3.61369 -3.61363 -3.61362 -3.60913 -3.60913 -0.79682 -0.79678 -0.76491 -0.76483 -0.76461 -0.76460 -0.76017 -0.74639 -0.71249 -0.66829 -0.61812 -0.57225 -0.54460 -0.53888 -0.49494 -0.49465 -0.46036 -0.45164 -0.42497 -0.41203 -0.40994 -0.39727 -0.39580 -0.38974 -0.38151 -0.37950 -0.37128 -0.36802 -0.35065 -0.34898 -0.34315 -0.32519 -0.32230 -0.31302 -0.31288 -0.31109 -0.31054 -0.31005 -0.30597 -0.30553 -0.29886 -0.29720 -0.29706 -0.29629 -0.29583 -0.29481 -0.28852 -0.28850 -0.27995 -0.10503 -0.10455 -0.03944 -0.03849 -0.03595 -0.03590 0.02726 0.02740 0.05892 0.06391 0.08702 0.08855 0.09469 0.10053 0.10874 0.11994 0.12808 0.13849 0.13932 0.14125 0.14331 0.15186 0.16256 0.17098 0.17557 0.18139 0.18312 0.19564 0.20787 0.21434 0.22847 0.23257 0.26404 0.26680 0.26822 0.27841 0.28215 0.28387 0.28605 0.28735 0.30583 0.31069 0.32677 0.32701 0.32960 0.33908 0.35616 0.35758 0.37347 0.38257 0.40322 0.41387 0.42561 0.44211 0.44345 0.45922 0.47886 0.48742 0.50171 0.50502 0.53247 0.56963 0.57858 0.58026 0.58272 0.58820 0.61214 0.63764 0.65769 0.67205 0.67394 0.67875 0.68510 0.68524 0.70784 0.72487 0.72656 0.72894 0.72970 0.73036 0.73954 0.79379 0.79858 0.80597 0.81342 0.83253 0.84831 0.87742 0.90710 0.93291 0.94611 0.95452 0.97071 0.98146 0.99460 1.00987 1.01611 1.03218 1.08569 1.10438 1.10774 1.13476 1.14738 1.15000 1.15647 1.15819 1.19934 1.25093 1.29141 1.39745 1.50730 4.67488 4.67633 4.68673 4.68704 4.78051 4.78065 5.34817 5.35643 5.84258 5.84260 5.85293 5.85325 5.87820 5.87821 5.88408 5.88412 5.88444 5.88451 5.88878 5.88884 5.89652 5.89663 5.91878 5.91880 5.92402 5.92427 8.60897 8.61042 8.62284 8.62453 8.71783 8.71784 22.46760 22.52160 22.56027 22.58735 22.61090 22.63796 22.65798 22.66543 142.67261 142.68571 217.47560 217.47709 217.48757 217.48948 217.60320 217.60324 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 Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C H H H H H H H H H H H H H H H H -0.238142 -0.240326 -0.240090 -0.238146 -0.240349 -0.240038 0.810086 0.810073 -0.385575 -0.385751 -0.364805 -0.364673 -0.306542 -0.306663 -0.843880 -0.843876 0.199230 0.199093 0.199294 0.199092 0.198789 0.199005 0.198781 0.198983 0.221045 0.220755 0.220672 0.221170 0.285670 0.285717 0.285722 0.285678 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 Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C -0.238142 -0.240326 -0.240090 -0.238146 -0.240349 -0.240038 0.810086 0.810073 0.012748 0.012636 0.032990 0.033091 0.135258 0.135178 -0.272493 -0.272476 0.00000 -4.88798722e-04 -6.43380034e-02 -1.14840379e-03 2.36195789e+02 1.02859429e-01 1.70502994e+02 1.50868288e+01 1.36505759e-02 1.70139113e+02 -8.6691 -4.0859 -1.0197 -0.0034 -0.0027 -0.0022 4.8848 10.2818 21.2821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.0108 10.1933 21.1824 26.8778 43.1888 48.2169 54.9054 79.5973 88.6222 96.4273 98.9232 129.5473 131.6973 137.6357 138.8974 144.1948 152.1221 169.0744 173.8015 205.7999 206.3417 220.4878 245.8446 289.9511 340.6021 371.3279 413.9201 459.3561 468.4833 496.9057 497.2468 528.0147 528.0550 728.6545 732.5477 741.6042 755.0572 756.0901 766.5514 823.2433 896.1521 977.7895 980.4175 997.5491 1019.0483 1053.3681 1057.8045 1073.3723 1073.4272 1076.5222 1079.5310 1198.5757 1203.7472 1234.7031 1235.8418 1263.3795 1271.4916 1287.4063 1296.1855 1298.6803 1302.7076 1309.8320 1334.9500 1353.1458 1359.0221 1360.3969 1406.4173 1406.5493 1463.5295 1463.5549 1468.0713 1474.6547 1482.6811 1488.1459 2957.4019 2957.8458 2961.6123 2968.4756 2980.9497 2981.6216 2992.9242 2995.6217 2995.6989 3001.5663 3014.8642 3030.0923 3041.3524 3048.1498 3064.4550 3065.0612 26.4342 8.4776 8.7110 6.8151 13.9630 1.7598 5.2135 9.3473 25.4636 1.7170 3.8495 7.6844 6.8335 3.4092 13.0203 2.6356 2.7377 12.0108 9.5157 3.1580 3.2920 14.1577 6.0865 7.1642 4.4550 7.9644 9.1411 3.6430 4.3422 13.7759 13.7512 16.9600 15.5237 1.0623 1.0896 1.1579 5.5761 5.3113 1.2484 1.3222 1.3389 1.3739 4.3068 5.0609 4.3903 3.2227 1.1871 3.3760 2.8563 1.1026 2.2179 1.6194 1.1960 1.2911 1.3746 1.3062 1.2484 1.0207 1.1602 1.3035 1.0560 1.1006 1.3246 1.4147 1.4840 1.5830 1.0798 1.0798 1.0721 1.0724 1.0690 1.0883 1.0951 1.0993 1.0591 1.0591 1.0594 1.0590 1.0594 1.0591 1.0977 1.0576 1.0576 1.1001 1.1027 1.1039 1.1041 1.1043 1.1027 1.1027 0.0001 0.0005 0.0023 0.0029 0.0153 0.0024 0.0093 0.0349 0.1178 0.0094 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